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 1i48_1_C DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.814 175.900 -0.143 0.000 1.272 50 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 50 Y CB 0.000 38.400 38.460 -0.101 0.000 1.050 51 A N 0.484 123.139 122.820 -0.275 0.000 2.386 51 A HA 0.614 4.934 4.320 -0.000 0.000 0.308 51 A C 0.865 178.188 177.584 -0.436 0.000 1.128 51 A CA 0.153 51.865 52.037 -0.541 0.000 0.789 51 A CB 0.923 19.353 19.000 -0.950 0.000 1.325 51 A HN 0.667 nan 8.150 nan 0.000 0.437 52 S N 0.365 115.822 115.700 -0.405 0.000 2.329 52 S HA -0.131 4.339 4.470 -0.000 0.000 0.215 52 S C 1.554 176.066 174.600 -0.147 0.000 1.031 52 S CA 1.715 59.817 58.200 -0.164 0.000 0.985 52 S CB -1.235 61.980 63.200 0.026 0.000 0.917 52 S HN 1.125 nan 8.310 nan 0.000 0.441 53 F N 1.974 121.907 119.950 -0.027 0.000 2.529 53 F HA 0.325 4.852 4.527 -0.000 0.000 0.297 53 F C 0.511 176.306 175.800 -0.009 0.000 1.114 53 F CA -0.133 57.854 58.000 -0.021 0.000 1.467 53 F CB -0.841 38.138 39.000 -0.034 0.000 1.096 53 F HN 0.047 nan 8.300 nan 0.000 0.586 54 L N 2.230 123.300 121.223 -0.255 0.000 2.313 54 L HA 0.396 4.736 4.340 -0.000 0.000 0.283 54 L C 0.010 176.835 176.870 -0.075 0.000 1.013 54 L CA -0.488 54.281 54.840 -0.118 0.000 0.816 54 L CB 1.339 43.303 42.059 -0.158 0.000 1.236 54 L HN 0.129 nan 8.230 nan 0.000 0.419 55 N N 0.387 119.072 118.700 -0.025 0.000 2.075 55 N HA -0.016 4.724 4.740 -0.000 0.000 0.226 55 N C 0.267 175.768 175.510 -0.016 0.000 1.343 55 N CA -0.065 52.972 53.050 -0.021 0.000 0.881 55 N CB 1.272 39.754 38.487 -0.008 0.000 1.100 55 N HN 0.474 nan 8.380 nan 0.000 0.495 56 S N 1.228 116.923 115.700 -0.010 0.000 2.452 56 S HA 0.174 4.644 4.470 -0.000 0.000 0.284 56 S C 0.697 175.271 174.600 -0.043 0.000 1.171 56 S CA -0.349 57.844 58.200 -0.011 0.000 1.064 56 S CB 1.116 64.324 63.200 0.013 0.000 0.967 56 S HN -0.074 nan 8.310 nan 0.000 0.484 57 D N 4.900 125.269 120.400 -0.051 0.000 2.191 57 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 57 D C 2.011 178.212 176.300 -0.166 0.000 1.007 57 D CA 2.094 56.044 54.000 -0.085 0.000 0.865 57 D CB -0.833 39.929 40.800 -0.064 0.000 0.929 57 D HN 0.791 nan 8.370 nan 0.000 0.447 58 G N 0.014 108.681 108.800 -0.221 0.000 2.491 58 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 58 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 58 G C 1.863 176.469 174.900 -0.490 0.000 1.180 58 G CA 1.463 46.164 45.100 -0.665 0.000 0.774 58 G HN 0.300 nan 8.290 nan 0.000 0.562 59 S N -0.034 115.560 115.700 -0.176 0.000 2.383 59 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 59 S C 2.478 177.078 174.600 0.000 0.000 1.030 59 S CA 1.250 59.443 58.200 -0.011 0.000 1.002 59 S CB -0.253 62.977 63.200 0.050 0.000 0.829 59 S HN 0.223 nan 8.310 nan 0.000 0.467 60 V N 1.990 121.855 119.914 -0.080 0.000 2.244 60 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 60 V C 2.650 178.645 176.094 -0.165 0.000 1.042 60 V CA 1.602 63.841 62.300 -0.103 0.000 1.006 60 V CB -1.323 30.433 31.823 -0.111 0.000 0.641 60 V HN 0.540 nan 8.190 nan 0.000 0.446 61 A N -0.652 122.049 122.820 -0.198 0.000 2.148 61 A HA -0.190 4.130 4.320 -0.000 0.000 0.222 61 A C 2.114 179.580 177.584 -0.195 0.000 1.161 61 A CA 1.967 53.885 52.037 -0.199 0.000 0.662 61 A CB -0.586 18.290 19.000 -0.207 0.000 0.799 61 A HN 0.589 nan 8.150 nan 0.000 0.466 62 I N -2.899 117.552 120.570 -0.199 0.000 2.512 62 I HA -0.029 4.141 4.170 -0.000 0.000 0.247 62 I C 1.834 177.753 176.117 -0.330 0.000 1.094 62 I CA 0.881 62.035 61.300 -0.244 0.000 1.427 62 I CB -0.088 37.776 38.000 -0.227 0.000 1.149 62 I HN 0.333 nan 8.210 nan 0.000 0.438 63 H N 0.428 119.448 119.070 -0.083 0.000 2.586 63 H HA 0.400 4.956 4.556 -0.000 0.000 0.273 63 H C 0.800 175.997 175.328 -0.220 0.000 0.997 63 H CA -0.049 55.974 56.048 -0.042 0.000 1.177 63 H CB 0.223 30.039 29.762 0.091 0.000 1.471 63 H HN 0.175 nan 8.280 nan 0.000 0.538 64 A N 1.101 123.713 122.820 -0.346 0.000 2.566 64 A HA 0.351 4.671 4.320 -0.000 0.000 0.245 64 A C 1.548 178.710 177.584 -0.702 0.000 1.056 64 A CA 0.745 52.259 52.037 -0.872 0.000 0.757 64 A CB -0.837 17.847 19.000 -0.526 0.000 0.979 64 A HN 0.691 nan 8.150 nan 0.000 0.508 65 G N 1.911 110.104 108.800 -1.011 0.000 2.249 65 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 65 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 65 G C 0.264 175.179 174.900 0.026 0.000 1.036 65 G CA 1.072 46.071 45.100 -0.169 0.000 0.824 65 G HN 0.919 nan 8.290 nan 0.000 0.504 66 E N -2.148 118.126 120.200 0.123 0.000 3.902 66 E HA 0.132 4.482 4.350 -0.000 0.000 0.247 66 E C 2.107 178.849 176.600 0.237 0.000 1.284 66 E CA -0.112 56.372 56.400 0.141 0.000 1.773 66 E CB -0.053 29.680 29.700 0.055 0.000 1.684 66 E HN 0.086 nan 8.360 nan 0.000 0.762 67 R N 1.729 122.428 120.500 0.332 0.000 2.159 67 R HA -0.172 4.168 4.340 -0.000 0.000 0.252 67 R C 1.994 178.439 176.300 0.242 0.000 1.144 67 R CA 1.760 58.066 56.100 0.344 0.000 0.961 67 R CB -0.818 29.714 30.300 0.387 0.000 0.877 67 R HN 0.197 nan 8.270 nan 0.000 0.444 68 L N -2.212 119.163 121.223 0.254 0.000 1.982 68 L HA 0.166 4.506 4.340 -0.000 0.000 0.206 68 L C 1.425 178.361 176.870 0.110 0.000 1.078 68 L CA 1.139 56.050 54.840 0.118 0.000 0.749 68 L CB -0.564 41.474 42.059 -0.036 0.000 0.894 68 L HN 0.418 nan 8.230 nan 0.000 0.436 69 G N -2.064 106.817 108.800 0.134 0.000 2.708 69 G HA2 0.522 4.482 3.960 -0.000 0.000 0.289 69 G HA3 0.522 4.482 3.960 -0.000 0.000 0.289 69 G C -0.323 174.647 174.900 0.117 0.000 1.416 69 G CA -0.481 44.681 45.100 0.103 0.000 0.829 69 G HN -0.016 nan 8.290 nan 0.000 0.480 70 R N -1.173 119.382 120.500 0.091 0.000 2.555 70 R HA 0.269 4.609 4.340 -0.000 0.000 0.312 70 R C 1.427 177.776 176.300 0.082 0.000 0.938 70 R CA 0.686 56.840 56.100 0.089 0.000 1.112 70 R CB 0.900 31.249 30.300 0.082 0.000 1.535 70 R HN 1.352 nan 8.270 nan 0.000 0.525 71 G N 1.473 110.314 108.800 0.069 0.000 2.180 71 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 71 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 71 G C 0.399 175.339 174.900 0.067 0.000 0.989 71 G CA 0.583 45.719 45.100 0.060 0.000 0.692 71 G HN 0.369 nan 8.290 nan 0.000 0.526 72 I N 0.825 121.435 120.570 0.067 0.000 4.310 72 I HA 0.159 4.329 4.170 -0.000 0.000 0.328 72 I C 1.127 177.275 176.117 0.051 0.000 1.406 72 I CA 0.381 61.719 61.300 0.063 0.000 1.174 72 I CB 0.461 38.502 38.000 0.068 0.000 1.279 72 I HN 0.298 nan 8.210 nan 0.000 0.471 73 V N 2.364 122.307 119.914 0.048 0.000 3.972 73 V HA -0.232 3.888 4.120 -0.000 0.000 0.401 73 V C 0.058 176.175 176.094 0.039 0.000 1.430 73 V CA 1.265 63.591 62.300 0.042 0.000 1.803 73 V CB -2.134 29.710 31.823 0.035 0.000 1.686 73 V HN 0.705 nan 8.190 nan 0.000 0.457 74 T N 0.562 115.140 114.554 0.040 0.000 2.977 74 T HA 0.491 4.841 4.350 -0.000 0.000 0.345 74 T C -0.250 174.472 174.700 0.037 0.000 1.562 74 T CA -0.253 61.868 62.100 0.036 0.000 1.090 74 T CB 1.685 70.574 68.868 0.036 0.000 1.383 74 T HN 0.775 nan 8.240 nan 0.000 0.484 75 D N 0.257 120.676 120.400 0.031 0.000 2.325 75 D HA 0.386 5.026 4.640 -0.000 0.000 0.234 75 D C 0.777 177.098 176.300 0.035 0.000 1.122 75 D CA -0.357 53.662 54.000 0.032 0.000 0.850 75 D CB -0.360 40.454 40.800 0.025 0.000 0.921 75 D HN 0.853 nan 8.370 nan 0.000 0.513 76 A N 0.031 122.874 122.820 0.038 0.000 2.316 76 A HA 0.466 4.786 4.320 -0.000 0.000 0.284 76 A C 1.075 178.691 177.584 0.053 0.000 1.115 76 A CA -0.640 51.421 52.037 0.040 0.000 0.812 76 A CB 0.491 19.513 19.000 0.036 0.000 1.064 76 A HN 0.088 nan 8.150 nan 0.000 0.489 77 I N 0.688 121.291 120.570 0.054 0.000 2.277 77 I HA -0.072 4.098 4.170 -0.000 0.000 0.243 77 I C 1.908 178.064 176.117 0.066 0.000 1.094 77 I CA 1.830 63.168 61.300 0.063 0.000 1.393 77 I CB -0.223 37.812 38.000 0.057 0.000 1.078 77 I HN 0.817 nan 8.210 nan 0.000 0.417 78 T N -1.847 112.752 114.554 0.075 0.000 2.816 78 T HA 0.197 4.547 4.350 -0.000 0.000 0.282 78 T C 0.337 175.112 174.700 0.125 0.000 0.993 78 T CA -0.583 61.581 62.100 0.108 0.000 0.994 78 T CB 0.850 69.828 68.868 0.183 0.000 1.025 78 T HN -0.014 nan 8.240 nan 0.000 0.529 79 T N 4.193 118.849 114.554 0.171 0.000 2.794 79 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 79 T C -2.198 172.610 174.700 0.180 0.000 0.949 79 T CA -0.743 61.451 62.100 0.157 0.000 1.101 79 T CB 0.632 69.579 68.868 0.133 0.000 0.905 79 T HN 0.588 nan 8.240 nan 0.000 0.516 80 P HA 0.209 nan 4.420 nan 0.000 0.275 80 P C -0.782 176.518 177.300 0.001 0.000 1.227 80 P CA -0.405 62.703 63.100 0.014 0.000 0.781 80 P CB 0.604 32.310 31.700 0.009 0.000 0.906 81 V N 4.119 123.983 119.914 -0.084 0.000 2.389 81 V HA 0.087 4.207 4.120 -0.000 0.000 0.264 81 V C 0.633 176.683 176.094 -0.073 0.000 1.049 81 V CA -0.466 61.784 62.300 -0.084 0.000 0.932 81 V CB 1.056 32.769 31.823 -0.184 0.000 1.011 81 V HN 0.261 nan 8.190 nan 0.000 0.475 82 V N 5.475 125.355 119.914 -0.056 0.000 2.348 82 V HA 0.291 4.411 4.120 -0.000 0.000 0.270 82 V C 0.488 176.521 176.094 -0.102 0.000 1.037 82 V CA -0.466 61.791 62.300 -0.071 0.000 0.872 82 V CB 0.961 32.751 31.823 -0.056 0.000 1.002 82 V HN 0.817 nan 8.190 nan 0.000 0.464 83 N N 3.374 122.007 118.700 -0.112 0.000 3.234 83 N HA 0.214 4.954 4.740 -0.000 0.000 0.272 83 N C -0.170 175.237 175.510 -0.171 0.000 1.254 83 N CA 0.115 53.088 53.050 -0.130 0.000 1.087 83 N CB 1.327 39.749 38.487 -0.109 0.000 1.356 83 N HN 0.637 nan 8.380 nan 0.000 0.511 84 T N -0.988 113.420 114.554 -0.243 0.000 2.893 84 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 84 T C 1.156 175.601 174.700 -0.425 0.000 1.028 84 T CA -0.517 61.377 62.100 -0.345 0.000 0.995 84 T CB 1.034 69.613 68.868 -0.482 0.000 1.051 84 T HN 0.272 nan 8.240 nan 0.000 0.470 85 S N 2.091 117.540 115.700 -0.418 0.000 2.524 85 S HA 0.627 5.097 4.470 -0.000 0.000 0.216 85 S C 0.582 174.747 174.600 -0.724 0.000 0.987 85 S CA 0.287 58.199 58.200 -0.479 0.000 0.909 85 S CB 0.024 63.026 63.200 -0.328 0.000 0.781 85 S HN 1.072 nan 8.310 nan 0.000 0.521 86 A N -0.201 122.203 122.820 -0.693 0.000 2.564 86 A HA 0.706 5.026 4.320 -0.000 0.000 0.291 86 A C -2.199 174.939 177.584 -0.744 0.000 1.102 86 A CA -0.929 50.735 52.037 -0.622 0.000 0.660 86 A CB 0.426 19.265 19.000 -0.269 0.000 1.283 86 A HN 0.336 nan 8.150 nan 0.000 0.430 87 Y N -0.279 119.954 120.300 -0.112 0.000 2.425 87 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 87 Y C 0.014 175.766 175.900 -0.247 0.000 0.969 87 Y CA -0.719 57.271 58.100 -0.184 0.000 1.052 87 Y CB 1.542 39.831 38.460 -0.285 0.000 1.215 87 Y HN 0.782 nan 8.280 nan 0.000 0.451 88 F N 0.196 120.031 119.950 -0.192 0.000 2.403 88 F HA 0.903 5.430 4.527 -0.000 0.000 0.326 88 F C -1.453 174.060 175.800 -0.477 0.000 1.099 88 F CA -1.578 56.318 58.000 -0.173 0.000 1.036 88 F CB 0.803 39.781 39.000 -0.038 0.000 1.336 88 F HN 0.172 nan 8.300 nan 0.000 0.497 89 F N 0.219 120.249 119.950 0.132 0.000 2.576 89 F HA 0.394 4.921 4.527 -0.000 0.000 0.313 89 F C 0.930 176.863 175.800 0.222 0.000 1.078 89 F CA -0.964 57.044 58.000 0.014 0.000 0.921 89 F CB 1.546 40.569 39.000 0.038 0.000 1.232 89 F HN 0.465 nan 8.300 nan 0.000 0.459 90 N N 1.215 120.095 118.700 0.300 0.000 2.188 90 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 90 N C -0.354 175.287 175.510 0.218 0.000 1.018 90 N CA 1.125 54.342 53.050 0.278 0.000 0.858 90 N CB 0.106 38.704 38.487 0.184 0.000 0.989 90 N HN 0.631 nan 8.380 nan 0.000 0.426 91 K N -2.455 118.065 120.400 0.201 0.000 2.575 91 K HA 0.356 4.676 4.320 -0.000 0.000 0.279 91 K C 0.350 177.013 176.600 0.105 0.000 0.969 91 K CA -0.630 55.738 56.287 0.136 0.000 0.868 91 K CB 0.736 33.295 32.500 0.097 0.000 1.457 91 K HN -0.325 nan 8.250 nan 0.000 0.426 92 T N -0.189 114.401 114.554 0.060 0.000 2.653 92 T HA -0.307 4.042 4.350 -0.000 0.000 0.268 92 T C 1.968 176.668 174.700 0.000 0.000 1.035 92 T CA 2.358 64.463 62.100 0.008 0.000 1.154 92 T CB -0.634 68.237 68.868 0.006 0.000 0.862 92 T HN 0.777 nan 8.240 nan 0.000 0.441 93 S N 1.968 117.683 115.700 0.025 0.000 2.380 93 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 93 S C 1.935 176.558 174.600 0.039 0.000 1.043 93 S CA 1.729 59.946 58.200 0.027 0.000 1.038 93 S CB -0.602 62.619 63.200 0.035 0.000 0.872 93 S HN 0.653 nan 8.310 nan 0.000 0.456 94 E N 0.607 120.849 120.200 0.071 0.000 2.047 94 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 94 E C 2.111 178.778 176.600 0.112 0.000 0.987 94 E CA 1.106 57.580 56.400 0.123 0.000 0.799 94 E CB -0.328 29.486 29.700 0.189 0.000 0.752 94 E HN 0.478 nan 8.360 nan 0.000 0.449 95 L N 1.331 122.521 121.223 -0.056 0.000 2.043 95 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 95 L C 1.991 178.786 176.870 -0.125 0.000 1.075 95 L CA 1.582 56.166 54.840 -0.428 0.000 0.752 95 L CB -0.365 41.312 42.059 -0.636 0.000 0.891 95 L HN 0.127 nan 8.230 nan 0.000 0.432 96 I N -0.442 120.090 120.570 -0.064 0.000 2.142 96 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 96 I C 2.148 178.263 176.117 -0.003 0.000 1.078 96 I CA 1.537 62.816 61.300 -0.034 0.000 1.343 96 I CB -0.471 37.515 38.000 -0.023 0.000 1.046 96 I HN 0.289 nan 8.210 nan 0.000 0.405 97 D N 0.487 120.909 120.400 0.037 0.000 2.126 97 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 97 D C 1.900 178.245 176.300 0.075 0.000 1.001 97 D CA 1.526 55.558 54.000 0.054 0.000 0.841 97 D CB -0.489 40.361 40.800 0.082 0.000 0.949 97 D HN 0.310 nan 8.370 nan 0.000 0.446 98 F N 1.730 121.692 119.950 0.020 0.000 2.095 98 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 98 F C 1.935 177.742 175.800 0.012 0.000 1.104 98 F CA 1.366 59.395 58.000 0.048 0.000 1.232 98 F CB -0.055 39.051 39.000 0.178 0.000 0.987 98 F HN -0.232 nan 8.300 nan 0.000 0.475 99 K N 0.595 120.837 120.400 -0.264 0.000 2.209 99 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 99 K C 1.580 178.010 176.600 -0.282 0.000 1.048 99 K CA 1.295 57.363 56.287 -0.365 0.000 0.940 99 K CB -0.417 32.005 32.500 -0.129 0.000 0.729 99 K HN 0.509 nan 8.250 nan 0.000 0.451 100 E N 0.652 120.745 120.200 -0.179 0.000 2.465 100 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 100 E C -0.478 176.043 176.600 -0.132 0.000 1.053 100 E CA -0.084 56.241 56.400 -0.125 0.000 0.869 100 E CB 0.246 29.905 29.700 -0.068 0.000 0.977 100 E HN -0.046 nan 8.360 nan 0.000 0.483 101 K N 0.265 120.543 120.400 -0.203 0.000 3.239 101 K HA -0.196 4.124 4.320 -0.000 0.000 0.270 101 K C 0.486 177.045 176.600 -0.068 0.000 1.049 101 K CA 0.339 56.529 56.287 -0.163 0.000 0.769 101 K CB -1.255 31.162 32.500 -0.138 0.000 1.305 101 K HN 0.111 nan 8.250 nan 0.000 0.469 102 R N -0.933 119.551 120.500 -0.026 0.000 2.469 102 R HA 0.206 4.545 4.340 -0.000 0.000 0.250 102 R C 0.632 176.961 176.300 0.049 0.000 0.909 102 R CA -0.168 55.937 56.100 0.009 0.000 1.050 102 R CB 0.765 31.071 30.300 0.010 0.000 1.256 102 R HN 0.207 nan 8.270 nan 0.000 0.550 103 R N -0.147 120.417 120.500 0.107 0.000 2.888 103 R HA 0.633 4.973 4.340 -0.000 0.000 0.264 103 R C -1.784 174.643 176.300 0.211 0.000 1.045 103 R CA -0.530 55.660 56.100 0.151 0.000 0.962 103 R CB 2.005 32.428 30.300 0.205 0.000 1.210 103 R HN 0.020 nan 8.270 nan 0.000 0.479 104 A N 1.076 123.960 122.820 0.107 0.000 2.318 104 A HA 0.689 5.009 4.320 -0.000 0.000 0.324 104 A C -1.053 176.435 177.584 -0.159 0.000 1.170 104 A CA -0.365 51.684 52.037 0.020 0.000 0.810 104 A CB 1.591 20.543 19.000 -0.080 0.000 1.198 104 A HN 0.560 nan 8.150 nan 0.000 0.484 105 S N 0.495 116.012 115.700 -0.305 0.000 2.622 105 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 105 S C -0.507 173.699 174.600 -0.656 0.000 1.112 105 S CA -0.507 57.297 58.200 -0.661 0.000 0.837 105 S CB 0.209 62.895 63.200 -0.857 0.000 1.082 105 S HN 0.568 nan 8.310 nan 0.000 0.456 106 F N 1.773 121.391 119.950 -0.554 0.000 2.512 106 F HA 0.313 4.840 4.527 -0.000 0.000 0.296 106 F C 1.991 177.770 175.800 -0.035 0.000 1.110 106 F CA 0.832 58.640 58.000 -0.319 0.000 1.446 106 F CB -0.004 38.609 39.000 -0.645 0.000 1.092 106 F HN 0.917 nan 8.300 nan 0.000 0.554 107 E N -0.798 119.393 120.200 -0.016 0.000 4.234 107 E HA -0.387 3.963 4.350 -0.000 0.000 0.187 107 E C -0.344 176.528 176.600 0.454 0.000 1.237 107 E CA 1.668 58.219 56.400 0.252 0.000 2.362 107 E CB -1.194 28.841 29.700 0.558 0.000 1.813 107 E HN 0.364 nan 8.360 nan 0.000 0.402 108 Y N -0.474 119.943 120.300 0.195 0.000 2.536 108 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 108 Y C 0.991 176.893 175.900 0.003 0.000 1.000 108 Y CA 0.211 58.239 58.100 -0.121 0.000 1.051 108 Y CB 1.959 39.939 38.460 -0.800 0.000 1.259 108 Y HN 0.156 nan 8.280 nan 0.000 0.468 109 G N 2.613 111.120 108.800 -0.489 0.000 2.479 109 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 109 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 109 G C 1.415 176.273 174.900 -0.070 0.000 1.115 109 G CA 0.707 45.661 45.100 -0.244 0.000 0.757 109 G HN 0.636 nan 8.290 nan 0.000 0.560 110 R N -0.929 119.547 120.500 -0.040 0.000 2.240 110 R HA 0.043 4.383 4.340 -0.000 0.000 0.203 110 R C 0.931 177.398 176.300 0.278 0.000 1.011 110 R CA 0.338 56.503 56.100 0.109 0.000 1.007 110 R CB -0.010 30.372 30.300 0.135 0.000 0.911 110 R HN 0.436 nan 8.270 nan 0.000 0.468 111 Y N -0.791 119.590 120.300 0.134 0.000 2.468 111 Y HA 0.426 4.976 4.550 -0.000 0.000 0.268 111 Y C 0.904 177.015 175.900 0.351 0.000 1.177 111 Y CA -0.100 57.968 58.100 -0.053 0.000 1.265 111 Y CB 0.486 38.840 38.460 -0.177 0.000 1.103 111 Y HN 0.163 nan 8.280 nan 0.000 0.522 112 G N 0.300 109.368 108.800 0.446 0.000 2.369 112 G HA2 0.153 4.113 3.960 -0.000 0.000 0.307 112 G HA3 0.153 4.113 3.960 -0.000 0.000 0.307 112 G C -1.891 172.946 174.900 -0.103 0.000 1.327 112 G CA -0.982 44.356 45.100 0.398 0.000 0.963 112 G HN 0.127 nan 8.290 nan 0.000 0.590 113 N N 0.123 118.561 118.700 -0.437 0.000 2.647 113 N HA 0.390 5.130 4.740 -0.000 0.000 0.259 113 N C -2.091 173.083 175.510 -0.560 0.000 1.098 113 N CA -0.937 51.687 53.050 -0.709 0.000 0.984 113 N CB 2.847 41.204 38.487 -0.216 0.000 1.683 113 N HN 0.186 nan 8.380 nan 0.000 0.501 114 P HA -0.127 nan 4.420 nan 0.000 0.215 114 P C 1.297 178.597 177.300 -0.001 0.000 1.157 114 P CA 1.689 64.747 63.100 -0.069 0.000 0.874 114 P CB 0.123 31.818 31.700 -0.008 0.000 0.790 115 T N -0.995 113.540 114.554 -0.031 0.000 2.833 115 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 115 T C 1.744 176.457 174.700 0.022 0.000 1.054 115 T CA 1.960 64.072 62.100 0.018 0.000 1.135 115 T CB -0.669 68.212 68.868 0.022 0.000 0.869 115 T HN 0.188 nan 8.240 nan 0.000 0.466 116 T N 1.517 116.072 114.554 0.001 0.000 2.770 116 T HA -0.052 4.298 4.350 -0.000 0.000 0.258 116 T C 2.154 176.880 174.700 0.044 0.000 1.039 116 T CA 1.362 63.474 62.100 0.020 0.000 1.143 116 T CB -0.513 68.369 68.868 0.023 0.000 0.866 116 T HN 0.417 nan 8.240 nan 0.000 0.428 117 V N 1.148 121.115 119.914 0.089 0.000 2.428 117 V HA -0.192 3.928 4.120 -0.000 0.000 0.255 117 V C 2.312 178.445 176.094 0.065 0.000 1.080 117 V CA 1.590 63.960 62.300 0.117 0.000 1.083 117 V CB -1.709 30.236 31.823 0.203 0.000 0.665 117 V HN 0.305 nan 8.190 nan 0.000 0.461 118 V N 0.457 120.401 119.914 0.050 0.000 2.214 118 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 118 V C 2.560 178.641 176.094 -0.022 0.000 1.047 118 V CA 2.537 64.847 62.300 0.017 0.000 0.998 118 V CB -0.935 30.897 31.823 0.016 0.000 0.633 118 V HN 0.613 nan 8.190 nan 0.000 0.446 119 L N 0.094 121.300 121.223 -0.028 0.000 2.129 119 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 119 L C 2.272 179.115 176.870 -0.044 0.000 1.087 119 L CA 2.062 56.870 54.840 -0.054 0.000 0.757 119 L CB -0.843 41.186 42.059 -0.050 0.000 0.896 119 L HN 0.429 nan 8.230 nan 0.000 0.434 120 E N -0.459 119.733 120.200 -0.014 0.000 2.023 120 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 120 E C 2.057 178.647 176.600 -0.018 0.000 1.003 120 E CA 1.769 58.166 56.400 -0.005 0.000 0.809 120 E CB -0.126 29.591 29.700 0.028 0.000 0.755 120 E HN 0.644 nan 8.360 nan 0.000 0.449 121 E N 0.527 120.720 120.200 -0.012 0.000 2.077 121 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 121 E C 2.114 178.663 176.600 -0.086 0.000 0.989 121 E CA 0.799 57.184 56.400 -0.025 0.000 0.800 121 E CB -0.069 29.633 29.700 0.002 0.000 0.746 121 E HN 0.113 nan 8.360 nan 0.000 0.452 122 K N 0.961 121.289 120.400 -0.119 0.000 2.001 122 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 122 K C 2.190 178.706 176.600 -0.139 0.000 1.050 122 K CA 1.508 57.691 56.287 -0.175 0.000 0.934 122 K CB -0.197 32.209 32.500 -0.158 0.000 0.718 122 K HN 0.061 nan 8.250 nan 0.000 0.443 123 I N 0.602 121.112 120.570 -0.101 0.000 2.163 123 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 123 I C 2.358 178.439 176.117 -0.061 0.000 1.085 123 I CA 1.181 62.430 61.300 -0.085 0.000 1.347 123 I CB -0.331 37.630 38.000 -0.065 0.000 1.044 123 I HN 0.209 nan 8.210 nan 0.000 0.408 124 S N 0.656 116.330 115.700 -0.045 0.000 2.372 124 S HA -0.288 4.182 4.470 -0.000 0.000 0.227 124 S C 2.215 176.798 174.600 -0.029 0.000 1.044 124 S CA 1.685 59.871 58.200 -0.023 0.000 1.050 124 S CB -0.450 62.744 63.200 -0.011 0.000 0.901 124 S HN 0.588 nan 8.310 nan 0.000 0.447 125 A N 1.440 124.225 122.820 -0.057 0.000 1.845 125 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 125 A C 2.145 179.695 177.584 -0.057 0.000 1.195 125 A CA 1.318 53.321 52.037 -0.057 0.000 0.616 125 A CB -0.926 17.994 19.000 -0.133 0.000 0.832 125 A HN 0.434 nan 8.150 nan 0.000 0.443 126 L N -0.508 120.665 121.223 -0.083 0.000 1.978 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.218 126 L C 2.490 179.334 176.870 -0.044 0.000 1.075 126 L CA 1.827 56.622 54.840 -0.076 0.000 0.767 126 L CB -0.678 41.322 42.059 -0.099 0.000 0.890 126 L HN 0.416 nan 8.230 nan 0.000 0.434 127 E N 0.070 120.255 120.200 -0.026 0.000 2.472 127 E HA -0.058 4.292 4.350 -0.000 0.000 0.200 127 E C 1.148 177.752 176.600 0.006 0.000 1.046 127 E CA 0.733 57.139 56.400 0.010 0.000 0.871 127 E CB -0.280 29.448 29.700 0.047 0.000 0.806 127 E HN 0.586 nan 8.360 nan 0.000 0.533 128 G N 1.365 110.161 108.800 -0.006 0.000 2.338 128 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.296 128 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.296 128 G C 0.272 175.176 174.900 0.006 0.000 1.040 128 G CA 0.493 45.592 45.100 -0.001 0.000 1.004 128 G HN 0.478 nan 8.290 nan 0.000 0.509 129 A N -1.083 121.742 122.820 0.008 0.000 2.282 129 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 129 A C 1.004 178.595 177.584 0.011 0.000 1.119 129 A CA 0.489 52.532 52.037 0.012 0.000 0.880 129 A CB 0.912 19.922 19.000 0.016 0.000 1.294 129 A HN 0.353 nan 8.150 nan 0.000 0.493 130 E N -0.744 119.463 120.200 0.011 0.000 2.122 130 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 130 E C 0.350 176.956 176.600 0.011 0.000 0.977 130 E CA 1.071 57.477 56.400 0.010 0.000 0.820 130 E CB 0.173 29.878 29.700 0.008 0.000 0.770 130 E HN 0.628 nan 8.360 nan 0.000 0.462 131 S N -1.200 114.506 115.700 0.009 0.000 2.552 131 S HA 0.377 4.847 4.470 -0.000 0.000 0.272 131 S C -1.123 173.480 174.600 0.004 0.000 1.150 131 S CA -0.862 57.343 58.200 0.008 0.000 0.849 131 S CB 1.987 65.191 63.200 0.007 0.000 1.113 131 S HN -0.037 nan 8.310 nan 0.000 0.458 132 T N 2.801 117.356 114.554 0.002 0.000 2.907 132 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 132 T C -1.385 173.305 174.700 -0.017 0.000 1.043 132 T CA -0.487 61.609 62.100 -0.005 0.000 1.003 132 T CB 1.421 70.286 68.868 -0.004 0.000 1.084 132 T HN 0.738 nan 8.240 nan 0.000 0.483 133 L N 2.354 123.553 121.223 -0.040 0.000 2.354 133 L HA 0.799 5.139 4.340 -0.000 0.000 0.269 133 L C -1.886 174.925 176.870 -0.098 0.000 1.005 133 L CA -0.718 54.073 54.840 -0.083 0.000 0.819 133 L CB 1.465 43.443 42.059 -0.135 0.000 1.311 133 L HN 0.596 nan 8.230 nan 0.000 0.423 134 L N 4.772 125.927 121.223 -0.114 0.000 2.349 134 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 134 L C -0.337 176.457 176.870 -0.128 0.000 0.996 134 L CA -0.165 54.620 54.840 -0.091 0.000 0.825 134 L CB 1.810 43.849 42.059 -0.034 0.000 1.243 134 L HN 0.717 nan 8.230 nan 0.000 0.412 135 M N 1.219 120.752 119.600 -0.112 0.000 2.531 135 M HA 0.489 4.969 4.480 -0.000 0.000 0.262 135 M C 1.099 177.402 176.300 0.006 0.000 1.168 135 M CA 0.102 55.370 55.300 -0.054 0.000 0.926 135 M CB 1.155 33.716 32.600 -0.065 0.000 1.445 135 M HN 0.563 nan 8.290 nan 0.000 0.531 136 A N -0.371 122.472 122.820 0.039 0.000 2.169 136 A HA 0.365 4.684 4.320 -0.000 0.000 0.212 136 A C 0.299 177.873 177.584 -0.018 0.000 1.153 136 A CA 0.993 53.041 52.037 0.018 0.000 0.756 136 A CB -0.359 18.661 19.000 0.033 0.000 0.813 136 A HN 0.758 nan 8.150 nan 0.000 0.471 137 S N -3.967 111.712 115.700 -0.035 0.000 2.608 137 S HA 0.424 4.893 4.470 -0.000 0.000 0.285 137 S C 0.890 175.439 174.600 -0.084 0.000 1.108 137 S CA 0.336 58.498 58.200 -0.064 0.000 0.858 137 S CB 0.378 63.542 63.200 -0.059 0.000 1.077 137 S HN 0.998 nan 8.310 nan 0.000 0.450 138 G N 2.423 111.157 108.800 -0.111 0.000 2.574 138 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 138 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 138 G C 1.367 176.188 174.900 -0.131 0.000 1.173 138 G CA 1.648 46.672 45.100 -0.126 0.000 0.772 138 G HN 0.655 nan 8.290 nan 0.000 0.585 139 M N 0.164 119.686 119.600 -0.130 0.000 2.089 139 M HA -0.122 4.358 4.480 -0.000 0.000 0.257 139 M C 2.726 178.922 176.300 -0.174 0.000 1.071 139 M CA 0.920 56.141 55.300 -0.132 0.000 1.096 139 M CB -1.664 30.890 32.600 -0.077 0.000 1.330 139 M HN 0.397 nan 8.290 nan 0.000 0.403 140 C N -0.194 119.033 119.300 -0.122 0.000 2.388 140 C HA -0.193 4.267 4.460 -0.000 0.000 0.277 140 C C 2.841 177.753 174.990 -0.131 0.000 1.210 140 C CA 1.367 60.322 59.018 -0.105 0.000 1.743 140 C CB -1.377 26.343 27.740 -0.034 0.000 2.047 140 C HN 0.655 nan 8.230 nan 0.000 0.458 141 A N 0.978 123.728 122.820 -0.116 0.000 1.848 141 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 141 A C 2.311 179.799 177.584 -0.160 0.000 1.220 141 A CA 3.698 55.663 52.037 -0.120 0.000 0.645 141 A CB -1.506 17.436 19.000 -0.096 0.000 0.842 141 A HN 0.827 nan 8.150 nan 0.000 0.451 142 S N -1.032 114.560 115.700 -0.181 0.000 2.368 142 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 142 S C 1.968 176.330 174.600 -0.397 0.000 1.044 142 S CA 2.149 60.185 58.200 -0.274 0.000 1.062 142 S CB -1.478 61.570 63.200 -0.253 0.000 0.931 142 S HN 0.633 nan 8.310 nan 0.000 0.440 143 T N 2.011 116.260 114.554 -0.509 0.000 2.624 143 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 143 T C 1.858 176.318 174.700 -0.401 0.000 1.041 143 T CA 1.728 63.326 62.100 -0.837 0.000 1.159 143 T CB -0.662 67.689 68.868 -0.862 0.000 0.863 143 T HN 0.266 nan 8.240 nan 0.000 0.434 144 V N 2.293 122.077 119.914 -0.217 0.000 2.223 144 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 144 V C 2.536 178.590 176.094 -0.067 0.000 1.045 144 V CA 2.281 64.535 62.300 -0.077 0.000 1.000 144 V CB -0.739 31.071 31.823 -0.022 0.000 0.635 144 V HN 0.558 nan 8.190 nan 0.000 0.445 145 M N -0.611 118.930 119.600 -0.099 0.000 2.146 145 M HA -0.298 4.182 4.480 -0.000 0.000 0.251 145 M C 2.099 178.354 176.300 -0.074 0.000 1.083 145 M CA 2.240 57.490 55.300 -0.084 0.000 1.076 145 M CB -0.511 32.025 32.600 -0.107 0.000 1.332 145 M HN 0.321 nan 8.290 nan 0.000 0.400 146 L N 0.170 121.330 121.223 -0.105 0.000 1.948 146 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 146 L C 2.433 179.327 176.870 0.040 0.000 1.074 146 L CA 1.340 56.158 54.840 -0.037 0.000 0.753 146 L CB -0.795 41.291 42.059 0.044 0.000 0.888 146 L HN 0.335 nan 8.230 nan 0.000 0.432 147 L N -0.320 120.964 121.223 0.101 0.000 2.351 147 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 147 L C 2.589 179.488 176.870 0.049 0.000 1.127 147 L CA 1.130 56.028 54.840 0.096 0.000 0.786 147 L CB -0.913 41.227 42.059 0.135 0.000 0.914 147 L HN 0.258 nan 8.230 nan 0.000 0.443 148 A N -0.141 122.696 122.820 0.028 0.000 1.903 148 A HA 0.065 4.385 4.320 -0.000 0.000 0.213 148 A C 2.173 179.767 177.584 0.016 0.000 1.185 148 A CA 1.081 53.129 52.037 0.019 0.000 0.628 148 A CB -0.315 18.689 19.000 0.006 0.000 0.830 148 A HN 0.358 nan 8.150 nan 0.000 0.446 149 L N -0.621 120.609 121.223 0.012 0.000 2.200 149 L HA 0.120 4.460 4.340 -0.000 0.000 0.200 149 L C 0.356 177.241 176.870 0.024 0.000 1.072 149 L CA -0.019 54.832 54.840 0.018 0.000 0.787 149 L CB -0.412 41.657 42.059 0.017 0.000 0.957 149 L HN 0.003 nan 8.230 nan 0.000 0.459 150 V N 2.457 122.385 119.914 0.023 0.000 2.479 150 V HA 0.106 4.226 4.120 -0.000 0.000 0.281 150 V C -1.867 174.244 176.094 0.028 0.000 1.031 150 V CA -1.082 61.234 62.300 0.028 0.000 1.038 150 V CB -0.000 31.835 31.823 0.021 0.000 0.981 150 V HN 0.069 nan 8.190 nan 0.000 0.478 151 P HA 0.373 nan 4.420 nan 0.000 0.277 151 P C -0.468 176.847 177.300 0.026 0.000 1.271 151 P CA -0.565 62.552 63.100 0.028 0.000 0.795 151 P CB 0.579 32.296 31.700 0.029 0.000 1.101 152 A N 0.295 123.127 122.820 0.021 0.000 2.477 152 A HA 0.438 4.758 4.320 -0.000 0.000 0.246 152 A C 1.444 179.041 177.584 0.022 0.000 1.078 152 A CA 0.593 52.640 52.037 0.016 0.000 0.770 152 A CB -1.570 17.437 19.000 0.012 0.000 1.011 152 A HN 0.880 nan 8.150 nan 0.000 0.494 153 G N 1.593 110.406 108.800 0.022 0.000 2.189 153 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.267 153 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.267 153 G C 0.979 175.910 174.900 0.051 0.000 0.975 153 G CA 0.910 46.028 45.100 0.030 0.000 0.644 153 G HN 1.897 nan 8.290 nan 0.000 0.537 154 G N -1.086 107.749 108.800 0.057 0.000 2.683 154 G HA2 0.494 4.454 3.960 -0.000 0.000 0.260 154 G HA3 0.494 4.454 3.960 -0.000 0.000 0.260 154 G C -0.325 174.665 174.900 0.150 0.000 1.238 154 G CA 0.333 45.484 45.100 0.086 0.000 0.934 154 G HN 0.784 nan 8.290 nan 0.000 0.534 155 H N -1.097 117.992 119.070 0.033 0.000 2.690 155 H HA 0.648 5.204 4.556 -0.000 0.000 0.368 155 H C -0.675 174.691 175.328 0.063 0.000 1.150 155 H CA -0.975 55.098 56.048 0.043 0.000 1.174 155 H CB 1.666 31.454 29.762 0.042 0.000 1.684 155 H HN 0.484 nan 8.280 nan 0.000 0.538 156 I N 3.746 124.057 120.570 -0.431 0.000 2.802 156 I HA 0.566 4.736 4.170 -0.000 0.000 0.298 156 I C -1.754 174.207 176.117 -0.259 0.000 1.176 156 I CA -0.851 60.325 61.300 -0.208 0.000 1.025 156 I CB 2.060 40.021 38.000 -0.065 0.000 1.243 156 I HN 0.382 nan 8.210 nan 0.000 0.424 157 V N 4.974 124.905 119.914 0.028 0.000 2.513 157 V HA 0.718 4.838 4.120 -0.000 0.000 0.299 157 V C 0.005 176.294 176.094 0.324 0.000 1.035 157 V CA -0.290 62.121 62.300 0.186 0.000 0.889 157 V CB 1.683 33.685 31.823 0.299 0.000 0.988 157 V HN 0.904 nan 8.190 nan 0.000 0.440 158 T N 1.719 116.431 114.554 0.262 0.000 2.889 158 T HA 0.511 4.861 4.350 -0.000 0.000 0.315 158 T C -0.204 174.621 174.700 0.208 0.000 1.291 158 T CA 0.063 62.269 62.100 0.178 0.000 1.028 158 T CB 1.885 70.855 68.868 0.169 0.000 1.235 158 T HN 0.988 nan 8.240 nan 0.000 0.491 159 T N 0.655 115.297 114.554 0.147 0.000 2.813 159 T HA 0.280 4.630 4.350 -0.000 0.000 0.297 159 T C 1.872 176.652 174.700 0.133 0.000 1.036 159 T CA 0.435 62.630 62.100 0.157 0.000 1.044 159 T CB 0.620 69.559 68.868 0.120 0.000 0.993 159 T HN 0.941 nan 8.240 nan 0.000 0.535 160 T N -1.183 113.457 114.554 0.143 0.000 2.737 160 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 160 T C 0.493 175.271 174.700 0.130 0.000 1.038 160 T CA 0.843 63.034 62.100 0.151 0.000 1.144 160 T CB -0.817 68.156 68.868 0.174 0.000 0.866 160 T HN 0.619 nan 8.240 nan 0.000 0.434 161 D N 1.369 121.852 120.400 0.139 0.000 2.346 161 D HA 0.410 5.050 4.640 -0.000 0.000 0.267 161 D C -0.695 175.664 176.300 0.097 0.000 1.320 161 D CA -0.008 54.068 54.000 0.128 0.000 0.951 161 D CB 0.021 40.922 40.800 0.168 0.000 1.079 161 D HN 0.388 nan 8.370 nan 0.000 0.509 162 C N 2.773 122.121 119.300 0.080 0.000 3.154 162 C HA 0.375 4.835 4.460 -0.000 0.000 0.312 162 C C -0.880 174.201 174.990 0.153 0.000 1.349 162 C CA -0.945 58.145 59.018 0.120 0.000 1.518 162 C CB 1.077 28.888 27.740 0.119 0.000 1.934 162 C HN 0.572 nan 8.230 nan 0.000 0.462 163 Y N 2.636 122.979 120.300 0.072 0.000 2.480 163 Y HA 0.304 4.854 4.550 -0.000 0.000 0.341 163 Y C 1.501 177.412 175.900 0.019 0.000 1.031 163 Y CA 0.312 58.448 58.100 0.060 0.000 1.295 163 Y CB 0.267 38.767 38.460 0.065 0.000 1.162 163 Y HN 0.769 nan 8.280 nan 0.000 0.523 164 R N 3.643 123.928 120.500 -0.359 0.000 2.261 164 R HA -0.350 3.990 4.340 -0.000 0.000 0.241 164 R C 1.772 177.937 176.300 -0.225 0.000 1.113 164 R CA 2.766 58.645 56.100 -0.368 0.000 0.908 164 R CB -0.343 29.602 30.300 -0.590 0.000 0.938 164 R HN 0.731 nan 8.270 nan 0.000 0.427 165 K N -0.902 119.346 120.400 -0.254 0.000 1.987 165 K HA -0.094 4.226 4.320 -0.000 0.000 0.216 165 K C 2.170 178.830 176.600 0.101 0.000 1.051 165 K CA 2.454 58.726 56.287 -0.024 0.000 0.942 165 K CB -0.972 31.574 32.500 0.076 0.000 0.722 165 K HN 0.399 nan 8.250 nan 0.000 0.444 166 T N 0.452 115.130 114.554 0.207 0.000 2.680 166 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 166 T C 1.891 176.700 174.700 0.183 0.000 1.033 166 T CA 1.917 64.133 62.100 0.195 0.000 1.152 166 T CB -0.249 68.780 68.868 0.269 0.000 0.859 166 T HN 0.226 nan 8.240 nan 0.000 0.452 167 R N 0.350 120.924 120.500 0.123 0.000 2.113 167 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 167 R C 2.406 178.756 176.300 0.084 0.000 1.129 167 R CA 1.744 57.893 56.100 0.081 0.000 0.915 167 R CB -0.615 29.681 30.300 -0.006 0.000 0.837 167 R HN 0.390 nan 8.270 nan 0.000 0.430 168 I N -0.035 120.569 120.570 0.057 0.000 2.113 168 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 168 I C 2.212 178.380 176.117 0.084 0.000 1.057 168 I CA 1.821 63.154 61.300 0.054 0.000 1.314 168 I CB -0.531 37.492 38.000 0.038 0.000 1.022 168 I HN 0.231 nan 8.210 nan 0.000 0.408 169 F N 1.603 121.547 119.950 -0.011 0.000 2.087 169 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 169 F C 2.296 178.085 175.800 -0.019 0.000 1.100 169 F CA 1.931 59.920 58.000 -0.017 0.000 1.226 169 F CB -0.330 38.653 39.000 -0.028 0.000 0.983 169 F HN -0.056 nan 8.300 nan 0.000 0.479 170 I N -0.193 120.403 120.570 0.042 0.000 2.315 170 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 170 I C 1.991 178.059 176.117 -0.081 0.000 1.117 170 I CA 1.490 62.757 61.300 -0.056 0.000 1.404 170 I CB -0.566 37.471 38.000 0.062 0.000 1.071 170 I HN 0.183 nan 8.210 nan 0.000 0.419 171 E N -0.135 120.048 120.200 -0.029 0.000 2.489 171 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 171 E C 1.609 178.184 176.600 -0.042 0.000 1.057 171 E CA 1.185 57.576 56.400 -0.015 0.000 0.866 171 E CB 0.261 29.976 29.700 0.026 0.000 0.916 171 E HN 0.598 nan 8.360 nan 0.000 0.500 172 T N -3.110 111.391 114.554 -0.089 0.000 3.010 172 T HA 0.119 4.469 4.350 -0.000 0.000 0.253 172 T C 1.501 176.111 174.700 -0.149 0.000 0.939 172 T CA -0.283 61.765 62.100 -0.087 0.000 0.910 172 T CB 0.178 69.019 68.868 -0.044 0.000 1.226 172 T HN -0.102 nan 8.240 nan 0.000 0.508 173 I N 1.685 122.078 120.570 -0.297 0.000 2.681 173 I HA 0.335 4.505 4.170 -0.000 0.000 0.247 173 I C 2.470 178.354 176.117 -0.388 0.000 1.091 173 I CA 0.290 61.363 61.300 -0.379 0.000 1.442 173 I CB -1.426 36.193 38.000 -0.636 0.000 1.219 173 I HN 0.188 nan 8.210 nan 0.000 0.451 174 L N 1.905 122.801 121.223 -0.544 0.000 2.051 174 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 174 L C -0.199 176.571 176.870 -0.167 0.000 1.076 174 L CA 1.857 56.497 54.840 -0.333 0.000 0.758 174 L CB -2.310 39.579 42.059 -0.284 0.000 0.890 174 L HN 0.193 nan 8.230 nan 0.000 0.433 175 P HA -0.212 nan 4.420 nan 0.000 0.217 175 P C 1.282 178.546 177.300 -0.060 0.000 1.148 175 P CA 1.531 64.589 63.100 -0.070 0.000 0.828 175 P CB -0.078 31.588 31.700 -0.056 0.000 0.783 176 K N -0.439 119.912 120.400 -0.081 0.000 2.103 176 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 176 K C 1.936 178.510 176.600 -0.043 0.000 1.048 176 K CA 1.362 57.615 56.287 -0.057 0.000 0.930 176 K CB -0.333 32.129 32.500 -0.065 0.000 0.716 176 K HN 0.233 nan 8.250 nan 0.000 0.444 177 M N -0.186 119.383 119.600 -0.052 0.000 2.568 177 M HA 0.131 4.611 4.480 -0.000 0.000 0.226 177 M C 0.777 177.066 176.300 -0.018 0.000 1.148 177 M CA 0.592 55.874 55.300 -0.030 0.000 1.007 177 M CB 0.260 32.842 32.600 -0.031 0.000 1.651 177 M HN 0.349 nan 8.290 nan 0.000 0.488 178 G N 2.253 111.042 108.800 -0.019 0.000 2.168 178 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 178 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 178 G C 0.070 174.977 174.900 0.011 0.000 0.997 178 G CA -0.062 45.036 45.100 -0.003 0.000 0.708 178 G HN 0.551 nan 8.290 nan 0.000 0.520 179 I N 1.740 122.310 120.570 -0.001 0.000 2.363 179 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 179 I C 1.081 177.223 176.117 0.042 0.000 1.075 179 I CA 0.189 61.501 61.300 0.020 0.000 1.333 179 I CB 1.160 39.154 38.000 -0.011 0.000 1.415 179 I HN 0.172 nan 8.210 nan 0.000 0.502 180 T N 5.429 120.058 114.554 0.125 0.000 2.922 180 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 180 T C -0.399 174.426 174.700 0.208 0.000 1.005 180 T CA -0.432 61.785 62.100 0.194 0.000 1.061 180 T CB 1.155 70.167 68.868 0.240 0.000 1.007 180 T HN 0.689 nan 8.240 nan 0.000 0.502 181 A N 2.408 125.297 122.820 0.116 0.000 2.556 181 A HA 0.736 5.056 4.320 -0.000 0.000 0.294 181 A C -0.450 177.170 177.584 0.059 0.000 1.091 181 A CA -0.789 51.173 52.037 -0.125 0.000 0.704 181 A CB 1.845 20.805 19.000 -0.066 0.000 1.300 181 A HN 0.785 nan 8.150 nan 0.000 0.406 182 T N 1.070 115.611 114.554 -0.023 0.000 2.824 182 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 182 T C -0.688 174.080 174.700 0.114 0.000 0.993 182 T CA -0.313 61.866 62.100 0.131 0.000 0.967 182 T CB 1.263 70.271 68.868 0.233 0.000 0.960 182 T HN 0.591 nan 8.240 nan 0.000 0.441 183 V N 5.539 125.527 119.914 0.124 0.000 2.394 183 V HA 0.636 4.756 4.120 -0.000 0.000 0.282 183 V C 0.194 176.366 176.094 0.130 0.000 1.031 183 V CA -0.775 61.605 62.300 0.134 0.000 0.881 183 V CB 0.542 32.446 31.823 0.135 0.000 0.982 183 V HN 0.850 nan 8.190 nan 0.000 0.451 184 I N 0.082 120.738 120.570 0.143 0.000 3.145 184 I HA 0.656 4.826 4.170 -0.000 0.000 0.313 184 I C -0.431 175.763 176.117 0.128 0.000 1.122 184 I CA -0.833 60.540 61.300 0.121 0.000 0.987 184 I CB 2.183 40.245 38.000 0.102 0.000 1.236 184 I HN 0.518 nan 8.210 nan 0.000 0.453 185 D N 3.116 123.577 120.400 0.102 0.000 2.382 185 D HA 0.209 4.849 4.640 -0.000 0.000 0.245 185 D C -1.829 174.539 176.300 0.113 0.000 1.120 185 D CA -1.435 52.626 54.000 0.101 0.000 0.890 185 D CB 2.014 42.859 40.800 0.075 0.000 1.201 185 D HN 0.339 nan 8.370 nan 0.000 0.433 186 P HA -0.141 nan 4.420 nan 0.000 0.216 186 P C 0.695 178.063 177.300 0.113 0.000 1.150 186 P CA 1.470 64.653 63.100 0.140 0.000 0.843 186 P CB 0.203 31.983 31.700 0.134 0.000 0.787 187 A N -0.596 122.281 122.820 0.095 0.000 1.878 187 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 187 A C 1.413 179.032 177.584 0.058 0.000 1.192 187 A CA 0.612 52.698 52.037 0.081 0.000 0.619 187 A CB -1.378 17.675 19.000 0.088 0.000 0.837 187 A HN 0.074 nan 8.150 nan 0.000 0.446 188 D N 1.118 121.549 120.400 0.053 0.000 2.552 188 D HA 0.024 4.664 4.640 -0.000 0.000 0.274 188 D C 1.062 177.368 176.300 0.010 0.000 1.406 188 D CA 0.266 54.287 54.000 0.034 0.000 1.311 188 D CB 0.027 40.850 40.800 0.038 0.000 1.146 188 D HN 0.073 nan 8.370 nan 0.000 0.541 189 V N 3.464 123.380 119.914 0.003 0.000 2.515 189 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 189 V C 2.518 178.592 176.094 -0.034 0.000 1.058 189 V CA 1.752 64.034 62.300 -0.029 0.000 1.064 189 V CB -0.502 31.311 31.823 -0.016 0.000 0.675 189 V HN 0.614 nan 8.190 nan 0.000 0.461 190 G N 0.218 109.011 108.800 -0.011 0.000 2.480 190 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 190 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 190 G C 1.825 176.717 174.900 -0.013 0.000 1.200 190 G CA 1.259 46.353 45.100 -0.009 0.000 0.782 190 G HN 0.592 nan 8.290 nan 0.000 0.554 191 A N 0.585 123.402 122.820 -0.004 0.000 1.884 191 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 191 A C 2.437 180.011 177.584 -0.018 0.000 1.197 191 A CA 2.138 54.176 52.037 0.003 0.000 0.637 191 A CB -0.681 18.331 19.000 0.021 0.000 0.827 191 A HN 0.648 nan 8.150 nan 0.000 0.450 192 L N -0.087 121.099 121.223 -0.061 0.000 1.990 192 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 192 L C 2.392 179.203 176.870 -0.099 0.000 1.072 192 L CA 2.992 57.752 54.840 -0.134 0.000 0.755 192 L CB -0.722 41.171 42.059 -0.277 0.000 0.889 192 L HN 0.620 nan 8.230 nan 0.000 0.432 193 E N -0.848 119.304 120.200 -0.079 0.000 2.085 193 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 193 E C 2.149 178.734 176.600 -0.026 0.000 0.994 193 E CA 1.690 58.059 56.400 -0.052 0.000 0.801 193 E CB -0.327 29.351 29.700 -0.037 0.000 0.743 193 E HN 0.504 nan 8.360 nan 0.000 0.453 194 L N 0.919 122.132 121.223 -0.016 0.000 1.961 194 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 194 L C 2.365 179.240 176.870 0.008 0.000 1.072 194 L CA 2.537 57.377 54.840 -0.001 0.000 0.749 194 L CB -1.112 40.950 42.059 0.005 0.000 0.889 194 L HN 0.154 nan 8.230 nan 0.000 0.432 195 A N -0.480 122.351 122.820 0.018 0.000 1.986 195 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 195 A C 2.202 179.814 177.584 0.046 0.000 1.171 195 A CA 1.857 53.923 52.037 0.048 0.000 0.640 195 A CB -1.046 18.004 19.000 0.083 0.000 0.811 195 A HN 0.504 nan 8.150 nan 0.000 0.451 196 L N 0.355 121.587 121.223 0.015 0.000 2.187 196 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 196 L C 1.922 178.803 176.870 0.018 0.000 1.100 196 L CA 1.697 56.544 54.840 0.011 0.000 0.765 196 L CB -1.205 40.839 42.059 -0.025 0.000 0.904 196 L HN 0.486 nan 8.230 nan 0.000 0.437 197 N N -1.626 117.081 118.700 0.011 0.000 2.428 197 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 197 N C 1.577 177.091 175.510 0.007 0.000 1.028 197 N CA 0.372 53.427 53.050 0.009 0.000 0.877 197 N CB 0.196 38.686 38.487 0.004 0.000 1.064 197 N HN 0.433 nan 8.380 nan 0.000 0.434 198 Q N 1.116 120.919 119.800 0.005 0.000 1.967 198 Q HA -0.119 4.221 4.340 -0.000 0.000 0.210 198 Q C 0.471 176.459 176.000 -0.021 0.000 1.005 198 Q CA 1.592 57.391 55.803 -0.006 0.000 0.862 198 Q CB -0.017 28.718 28.738 -0.005 0.000 0.939 198 Q HN 0.141 nan 8.270 nan 0.000 0.417 199 K N 0.120 120.504 120.400 -0.026 0.000 2.288 199 K HA 0.248 4.568 4.320 -0.000 0.000 0.234 199 K C -0.515 176.092 176.600 0.013 0.000 1.037 199 K CA -0.595 55.658 56.287 -0.056 0.000 0.914 199 K CB 0.913 33.282 32.500 -0.219 0.000 1.197 199 K HN -0.220 nan 8.250 nan 0.000 0.471 200 K N 2.040 122.454 120.400 0.023 0.000 2.296 200 K HA 0.190 4.510 4.320 -0.000 0.000 0.257 200 K C -1.084 175.589 176.600 0.122 0.000 1.088 200 K CA -0.299 56.024 56.287 0.060 0.000 0.980 200 K CB 0.319 32.844 32.500 0.042 0.000 1.430 200 K HN 0.345 nan 8.250 nan 0.000 0.441 201 V N 4.336 124.338 119.914 0.145 0.000 2.585 201 V HA -0.034 4.086 4.120 -0.000 0.000 0.296 201 V C 1.186 177.348 176.094 0.113 0.000 1.035 201 V CA 0.177 62.577 62.300 0.167 0.000 1.084 201 V CB 0.794 32.702 31.823 0.141 0.000 0.953 201 V HN 0.741 nan 8.190 nan 0.000 0.483 202 N N 2.949 121.712 118.700 0.106 0.000 2.402 202 N HA 0.318 5.058 4.740 -0.000 0.000 0.174 202 N C -0.040 175.518 175.510 0.079 0.000 1.027 202 N CA 0.275 53.374 53.050 0.082 0.000 0.891 202 N CB 0.425 38.954 38.487 0.071 0.000 1.016 202 N HN 0.679 nan 8.380 nan 0.000 0.439 203 L N -1.561 119.717 121.223 0.090 0.000 2.643 203 L HA 0.418 4.758 4.340 -0.000 0.000 0.257 203 L C -1.989 174.988 176.870 0.179 0.000 0.922 203 L CA -0.941 53.968 54.840 0.114 0.000 0.909 203 L CB 1.168 43.278 42.059 0.085 0.000 1.424 203 L HN -0.162 nan 8.230 nan 0.000 0.422 204 F N 5.324 125.296 119.950 0.038 0.000 2.385 204 F HA 0.633 5.160 4.527 -0.000 0.000 0.360 204 F C -1.431 174.436 175.800 0.112 0.000 1.122 204 F CA -1.035 56.993 58.000 0.047 0.000 1.090 204 F CB 1.162 40.159 39.000 -0.004 0.000 1.150 204 F HN 0.440 nan 8.300 nan 0.000 0.472 205 F N 6.009 125.635 119.950 -0.541 0.000 2.482 205 F HA 0.681 5.208 4.527 -0.000 0.000 0.331 205 F C -0.676 174.724 175.800 -0.667 0.000 1.115 205 F CA -0.105 57.586 58.000 -0.515 0.000 0.955 205 F CB 1.651 40.521 39.000 -0.216 0.000 1.136 205 F HN 0.615 nan 8.300 nan 0.000 0.452 206 T N 4.584 118.282 114.554 -1.426 0.000 2.775 206 T HA 0.321 4.670 4.350 -0.000 0.000 0.320 206 T C -2.080 172.128 174.700 -0.819 0.000 1.597 206 T CA -0.785 60.692 62.100 -1.037 0.000 1.022 206 T CB 1.352 69.816 68.868 -0.674 0.000 1.485 206 T HN 0.805 nan 8.240 nan 0.000 0.494 207 E N 1.213 121.133 120.200 -0.466 0.000 2.212 207 E HA 0.648 4.998 4.350 -0.000 0.000 0.268 207 E C -1.228 175.326 176.600 -0.078 0.000 0.902 207 E CA -0.840 55.413 56.400 -0.246 0.000 0.779 207 E CB 1.881 31.508 29.700 -0.121 0.000 1.172 207 E HN 0.526 nan 8.360 nan 0.000 0.409 208 S N 3.265 118.947 115.700 -0.030 0.000 2.677 208 S HA 0.471 4.941 4.470 -0.000 0.000 0.283 208 S C -2.815 171.821 174.600 0.061 0.000 1.159 208 S CA -1.276 56.938 58.200 0.023 0.000 1.001 208 S CB 1.363 64.561 63.200 -0.003 0.000 1.032 208 S HN 0.311 nan 8.310 nan 0.000 0.487 209 P HA 0.197 nan 4.420 nan 0.000 0.269 209 P C 0.075 177.454 177.300 0.132 0.000 1.217 209 P CA -0.030 63.110 63.100 0.068 0.000 0.783 209 P CB 0.434 32.124 31.700 -0.017 0.000 0.898 210 T N 0.649 115.256 114.554 0.089 0.000 2.810 210 T HA 0.289 4.639 4.350 -0.000 0.000 0.277 210 T C -0.209 174.537 174.700 0.077 0.000 0.973 210 T CA -0.435 61.738 62.100 0.120 0.000 0.949 210 T CB -0.021 68.918 68.868 0.119 0.000 1.075 210 T HN 0.443 nan 8.240 nan 0.000 0.537 211 N N 0.212 118.990 118.700 0.130 0.000 2.258 211 N HA 0.491 5.231 4.740 -0.000 0.000 0.299 211 N C -2.418 173.009 175.510 -0.138 0.000 1.047 211 N CA -1.812 51.280 53.050 0.069 0.000 0.814 211 N CB 2.207 40.932 38.487 0.396 0.000 1.413 211 N HN 0.222 nan 8.380 nan 0.000 0.478 212 P HA 0.236 nan 4.420 nan 0.000 0.269 212 P C -0.594 176.284 177.300 -0.705 0.000 1.478 212 P CA 0.005 62.768 63.100 -0.563 0.000 1.045 212 P CB -0.086 31.246 31.700 -0.613 0.000 1.512 213 F N -0.445 119.381 119.950 -0.208 0.000 2.641 213 F HA 0.270 4.797 4.527 -0.000 0.000 0.302 213 F C 1.008 176.822 175.800 0.024 0.000 1.098 213 F CA -0.634 57.228 58.000 -0.231 0.000 1.318 213 F CB -0.710 38.129 39.000 -0.268 0.000 1.035 213 F HN -0.332 nan 8.300 nan 0.000 0.551 214 L N 0.093 121.338 121.223 0.037 0.000 3.851 214 L HA -0.310 4.030 4.340 -0.000 0.000 0.438 214 L C 0.549 177.563 176.870 0.240 0.000 1.171 214 L CA 0.566 55.421 54.840 0.025 0.000 0.895 214 L CB -1.804 40.246 42.059 -0.016 0.000 1.800 214 L HN 0.121 nan 8.230 nan 0.000 0.960 215 R N -0.421 120.242 120.500 0.272 0.000 2.537 215 R HA 0.334 4.674 4.340 -0.000 0.000 0.280 215 R C 0.141 176.549 176.300 0.179 0.000 1.058 215 R CA 0.015 56.298 56.100 0.306 0.000 1.057 215 R CB 0.461 30.897 30.300 0.227 0.000 0.973 215 R HN 0.295 nan 8.270 nan 0.000 0.438 216 C N 1.723 121.116 119.300 0.155 0.000 2.399 216 C HA 0.620 5.080 4.460 -0.000 0.000 0.348 216 C C 0.347 175.372 174.990 0.059 0.000 1.183 216 C CA -0.780 58.273 59.018 0.059 0.000 2.023 216 C CB 1.730 29.463 27.740 -0.013 0.000 2.361 216 C HN 0.460 nan 8.230 nan 0.000 0.521 217 V N 1.463 121.401 119.914 0.041 0.000 2.540 217 V HA 0.254 4.374 4.120 -0.000 0.000 0.302 217 V C -0.166 175.945 176.094 0.028 0.000 1.035 217 V CA -0.097 62.238 62.300 0.059 0.000 0.873 217 V CB 1.759 33.650 31.823 0.114 0.000 0.992 217 V HN 0.912 nan 8.190 nan 0.000 0.428 218 D N 4.287 124.697 120.400 0.017 0.000 2.540 218 D HA 0.086 4.725 4.640 -0.000 0.000 0.237 218 D C 1.169 177.483 176.300 0.024 0.000 1.181 218 D CA 0.279 54.279 54.000 -0.001 0.000 1.119 218 D CB 0.128 40.925 40.800 -0.005 0.000 1.119 218 D HN 0.453 nan 8.370 nan 0.000 0.498 219 I N 1.901 122.489 120.570 0.030 0.000 2.094 219 I HA -0.385 3.785 4.170 -0.000 0.000 0.236 219 I C 2.408 178.554 176.117 0.048 0.000 1.016 219 I CA 1.882 63.211 61.300 0.049 0.000 1.294 219 I CB -0.406 37.613 38.000 0.032 0.000 1.006 219 I HN 0.435 nan 8.210 nan 0.000 0.397 220 E N 0.605 120.826 120.200 0.036 0.000 2.113 220 E HA -0.352 3.998 4.350 -0.000 0.000 0.210 220 E C 2.115 178.741 176.600 0.043 0.000 1.040 220 E CA 2.455 58.880 56.400 0.041 0.000 0.847 220 E CB -0.368 29.347 29.700 0.025 0.000 0.755 220 E HN 0.368 nan 8.360 nan 0.000 0.459 221 L N 0.400 121.639 121.223 0.027 0.000 1.955 221 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 221 L C 2.462 179.335 176.870 0.005 0.000 1.072 221 L CA 1.979 56.829 54.840 0.017 0.000 0.755 221 L CB -0.850 41.215 42.059 0.011 0.000 0.888 221 L HN 0.202 nan 8.230 nan 0.000 0.432 222 V N -0.100 119.811 119.914 -0.005 0.000 2.282 222 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 222 V C 2.584 178.651 176.094 -0.045 0.000 1.057 222 V CA 2.050 64.319 62.300 -0.052 0.000 1.032 222 V CB -1.334 30.483 31.823 -0.011 0.000 0.645 222 V HN 0.612 nan 8.190 nan 0.000 0.447 223 S N -0.533 115.175 115.700 0.014 0.000 2.365 223 S HA -0.332 4.138 4.470 -0.000 0.000 0.225 223 S C 1.957 176.585 174.600 0.047 0.000 1.039 223 S CA 2.156 60.353 58.200 -0.004 0.000 1.033 223 S CB -0.376 62.920 63.200 0.161 0.000 0.887 223 S HN 0.609 nan 8.310 nan 0.000 0.447 224 K N 1.098 121.559 120.400 0.101 0.000 1.978 224 K HA -0.030 4.290 4.320 -0.000 0.000 0.214 224 K C 2.071 178.701 176.600 0.050 0.000 1.049 224 K CA 1.331 57.683 56.287 0.108 0.000 0.939 224 K CB -0.433 32.105 32.500 0.063 0.000 0.721 224 K HN 0.242 nan 8.250 nan 0.000 0.441 225 L N 0.533 121.752 121.223 -0.005 0.000 2.089 225 L HA -0.339 4.001 4.340 -0.000 0.000 0.213 225 L C 2.665 179.505 176.870 -0.049 0.000 1.079 225 L CA 1.271 56.091 54.840 -0.033 0.000 0.758 225 L CB -0.706 41.310 42.059 -0.072 0.000 0.891 225 L HN 0.464 nan 8.230 nan 0.000 0.433 226 C N -0.965 118.276 119.300 -0.098 0.000 2.541 226 C HA -0.149 4.310 4.460 -0.000 0.000 0.282 226 C C 2.605 177.551 174.990 -0.073 0.000 1.263 226 C CA 0.572 59.515 59.018 -0.125 0.000 1.709 226 C CB -1.163 26.455 27.740 -0.203 0.000 2.097 226 C HN 0.518 nan 8.230 nan 0.000 0.480 227 H N 0.211 119.299 119.070 0.030 0.000 2.492 227 H HA -0.183 4.373 4.556 -0.000 0.000 0.296 227 H C 2.178 177.518 175.328 0.021 0.000 1.095 227 H CA 1.645 57.711 56.048 0.029 0.000 1.281 227 H CB -0.094 29.685 29.762 0.027 0.000 1.374 227 H HN 0.602 nan 8.280 nan 0.000 0.545 228 E N 0.735 121.005 120.200 0.116 0.000 2.106 228 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 228 E C 0.978 177.609 176.600 0.052 0.000 0.984 228 E CA 0.818 57.260 56.400 0.070 0.000 0.806 228 E CB 0.301 30.026 29.700 0.042 0.000 0.750 228 E HN 0.324 nan 8.360 nan 0.000 0.458 229 K N -0.720 119.704 120.400 0.041 0.000 2.446 229 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 229 K C 0.751 177.379 176.600 0.047 0.000 1.027 229 K CA 0.618 56.926 56.287 0.035 0.000 1.166 229 K CB 1.066 33.579 32.500 0.021 0.000 0.869 229 K HN 0.276 nan 8.250 nan 0.000 0.504 230 G N 1.508 110.349 108.800 0.067 0.000 2.175 230 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 230 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 230 G C 0.403 175.349 174.900 0.076 0.000 0.979 230 G CA 0.501 45.648 45.100 0.080 0.000 0.663 230 G HN 0.554 nan 8.290 nan 0.000 0.533 231 A N -0.557 122.293 122.820 0.051 0.000 2.313 231 A HA 0.765 5.085 4.320 -0.000 0.000 0.261 231 A C 0.501 178.099 177.584 0.025 0.000 1.090 231 A CA -0.147 51.917 52.037 0.044 0.000 0.807 231 A CB 0.566 19.587 19.000 0.035 0.000 1.055 231 A HN 0.770 nan 8.150 nan 0.000 0.492 232 L N 1.093 122.348 121.223 0.054 0.000 2.322 232 L HA 0.476 4.816 4.340 -0.000 0.000 0.279 232 L C -0.900 176.007 176.870 0.062 0.000 1.036 232 L CA -0.780 54.094 54.840 0.057 0.000 0.807 232 L CB 1.828 43.935 42.059 0.081 0.000 1.226 232 L HN 0.426 nan 8.230 nan 0.000 0.433 233 V N 2.078 122.011 119.914 0.031 0.000 2.334 233 V HA 0.238 4.358 4.120 -0.000 0.000 0.281 233 V C -0.344 175.782 176.094 0.054 0.000 1.016 233 V CA -0.599 61.743 62.300 0.071 0.000 0.832 233 V CB 1.531 33.376 31.823 0.037 0.000 0.999 233 V HN 0.848 nan 8.190 nan 0.000 0.439 234 C N 7.802 127.118 119.300 0.027 0.000 2.301 234 C HA 0.707 5.167 4.460 -0.000 0.000 0.323 234 C C -0.510 174.409 174.990 -0.118 0.000 1.265 234 C CA -0.462 58.581 59.018 0.040 0.000 1.503 234 C CB -0.358 27.502 27.740 0.199 0.000 2.195 234 C HN 0.725 nan 8.230 nan 0.000 0.477 235 I N 5.408 125.898 120.570 -0.132 0.000 2.377 235 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 235 I C 0.047 176.016 176.117 -0.246 0.000 0.987 235 I CA 0.019 61.175 61.300 -0.240 0.000 1.185 235 I CB 1.552 39.462 38.000 -0.149 0.000 1.341 235 I HN 0.662 nan 8.210 nan 0.000 0.455 236 D N 5.205 125.411 120.400 -0.324 0.000 2.500 236 D HA 0.258 4.898 4.640 -0.000 0.000 0.219 236 D C 0.949 177.127 176.300 -0.204 0.000 1.137 236 D CA -0.234 53.615 54.000 -0.252 0.000 0.946 236 D CB 0.887 41.562 40.800 -0.208 0.000 1.022 236 D HN 0.751 nan 8.370 nan 0.000 0.518 237 G N 2.482 111.101 108.800 -0.302 0.000 3.374 237 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.252 237 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.252 237 G C 1.338 176.300 174.900 0.103 0.000 1.326 237 G CA -0.067 44.965 45.100 -0.113 0.000 1.133 237 G HN 0.400 nan 8.290 nan 0.000 0.528 238 T N 1.082 115.684 114.554 0.080 0.000 2.570 238 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 238 T C 1.879 176.817 174.700 0.396 0.000 1.071 238 T CA 1.321 63.559 62.100 0.231 0.000 1.172 238 T CB -0.338 68.533 68.868 0.005 0.000 0.864 238 T HN 0.274 nan 8.240 nan 0.000 0.421 239 F N 1.435 121.612 119.950 0.378 0.000 2.236 239 F HA -0.049 4.478 4.527 -0.000 0.000 0.302 239 F C 2.415 178.360 175.800 0.243 0.000 1.073 239 F CA 0.584 58.838 58.000 0.424 0.000 1.336 239 F CB -0.888 38.244 39.000 0.221 0.000 1.040 239 F HN 0.174 nan 8.300 nan 0.000 0.507 240 A N -1.368 121.647 122.820 0.325 0.000 1.835 240 A HA 0.144 4.464 4.320 -0.000 0.000 0.213 240 A C 0.834 178.431 177.584 0.023 0.000 1.210 240 A CA 1.530 53.643 52.037 0.127 0.000 0.605 240 A CB -0.688 18.368 19.000 0.093 0.000 0.860 240 A HN 0.246 nan 8.150 nan 0.000 0.447 241 T N -1.452 113.173 114.554 0.119 0.000 0.542 241 T HA -0.055 4.294 4.350 -0.000 0.000 0.774 241 T C -2.424 172.272 174.700 -0.006 0.000 0.992 241 T CA 0.043 62.136 62.100 -0.011 0.000 4.076 241 T CB -0.525 68.231 68.868 -0.187 0.000 2.302 241 T HN 0.234 nan 8.240 nan 0.000 0.398 242 P HA -0.057 nan 4.420 nan 0.000 0.222 242 P C 1.542 178.814 177.300 -0.047 0.000 1.142 242 P CA 1.092 64.170 63.100 -0.036 0.000 0.788 242 P CB 0.023 31.659 31.700 -0.106 0.000 0.767 243 L N -1.055 120.126 121.223 -0.070 0.000 2.162 243 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 243 L C 1.943 178.769 176.870 -0.074 0.000 1.086 243 L CA 1.073 55.874 54.840 -0.065 0.000 0.778 243 L CB -0.783 41.241 42.059 -0.059 0.000 0.928 243 L HN -0.056 nan 8.230 nan 0.000 0.446 244 N N 0.044 118.689 118.700 -0.090 0.000 2.412 244 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 244 N C 0.043 175.484 175.510 -0.116 0.000 1.101 244 N CA 0.236 53.212 53.050 -0.124 0.000 0.881 244 N CB 0.395 38.792 38.487 -0.150 0.000 0.969 244 N HN 0.490 nan 8.380 nan 0.000 0.459 245 Q N -1.155 118.606 119.800 -0.064 0.000 2.686 245 Q HA 0.170 4.510 4.340 -0.000 0.000 0.266 245 Q C -1.826 174.168 176.000 -0.010 0.000 0.965 245 Q CA -0.827 54.947 55.803 -0.048 0.000 0.894 245 Q CB 0.807 29.513 28.738 -0.053 0.000 1.583 245 Q HN -0.240 nan 8.270 nan 0.000 0.405 246 K N 1.804 122.198 120.400 -0.011 0.000 2.800 246 K HA 0.379 4.699 4.320 -0.000 0.000 0.185 246 K C 0.636 177.241 176.600 0.009 0.000 1.082 246 K CA 0.301 56.592 56.287 0.007 0.000 0.978 246 K CB 1.158 33.657 32.500 -0.002 0.000 1.364 246 K HN 0.720 nan 8.250 nan 0.000 0.592 247 A N 1.665 124.491 122.820 0.010 0.000 1.985 247 A HA -0.227 4.093 4.320 -0.000 0.000 0.223 247 A C 1.987 179.583 177.584 0.020 0.000 1.189 247 A CA 1.528 53.569 52.037 0.006 0.000 0.658 247 A CB -0.512 18.480 19.000 -0.012 0.000 0.820 247 A HN 0.550 nan 8.150 nan 0.000 0.464 248 L N -1.313 119.924 121.223 0.023 0.000 1.989 248 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 248 L C 3.137 180.022 176.870 0.026 0.000 1.071 248 L CA 1.373 56.230 54.840 0.029 0.000 0.749 248 L CB -0.608 41.466 42.059 0.026 0.000 0.890 248 L HN 0.479 nan 8.230 nan 0.000 0.431 249 A N -0.509 122.320 122.820 0.016 0.000 2.019 249 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 249 A C 2.130 179.723 177.584 0.014 0.000 1.164 249 A CA 1.110 53.153 52.037 0.010 0.000 0.644 249 A CB -0.564 18.437 19.000 0.001 0.000 0.805 249 A HN 0.381 nan 8.150 nan 0.000 0.449 250 L N -1.793 119.440 121.223 0.018 0.000 2.456 250 L HA -0.015 4.325 4.340 -0.000 0.000 0.224 250 L C 1.878 178.776 176.870 0.047 0.000 1.148 250 L CA 1.321 56.174 54.840 0.023 0.000 0.825 250 L CB -0.540 41.528 42.059 0.016 0.000 0.937 250 L HN 0.672 nan 8.230 nan 0.000 0.450 251 G N -1.152 107.685 108.800 0.061 0.000 2.336 251 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.194 251 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.194 251 G C 0.544 175.556 174.900 0.187 0.000 0.999 251 G CA -0.080 45.085 45.100 0.108 0.000 0.669 251 G HN 0.470 nan 8.290 nan 0.000 0.482 252 A N 0.571 123.467 122.820 0.127 0.000 2.547 252 A HA 0.446 4.766 4.320 -0.000 0.000 0.233 252 A C 1.214 178.881 177.584 0.139 0.000 1.067 252 A CA 1.270 53.380 52.037 0.121 0.000 0.763 252 A CB 0.207 19.239 19.000 0.054 0.000 1.007 252 A HN 0.238 nan 8.150 nan 0.000 0.506 253 D N -0.011 120.478 120.400 0.148 0.000 2.197 253 D HA 0.146 4.786 4.640 -0.000 0.000 0.212 253 D C 0.135 176.481 176.300 0.077 0.000 0.963 253 D CA 1.229 55.313 54.000 0.141 0.000 0.864 253 D CB 0.090 40.992 40.800 0.169 0.000 1.009 253 D HN 0.452 nan 8.370 nan 0.000 0.479 254 L N 0.638 121.896 121.223 0.058 0.000 2.431 254 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 254 L C -0.916 175.958 176.870 0.007 0.000 0.978 254 L CA -0.768 54.092 54.840 0.034 0.000 0.822 254 L CB 3.404 45.486 42.059 0.039 0.000 1.310 254 L HN -0.286 nan 8.230 nan 0.000 0.409 255 V N 4.885 124.791 119.914 -0.013 0.000 2.656 255 V HA 0.752 4.872 4.120 -0.000 0.000 0.307 255 V C -1.282 174.748 176.094 -0.107 0.000 1.051 255 V CA -0.450 61.800 62.300 -0.083 0.000 0.893 255 V CB 2.077 33.859 31.823 -0.067 0.000 0.999 255 V HN 0.603 nan 8.190 nan 0.000 0.426 256 L N 4.657 125.747 121.223 -0.222 0.000 2.445 256 L HA 0.785 5.125 4.340 -0.000 0.000 0.262 256 L C -0.747 175.934 176.870 -0.314 0.000 0.974 256 L CA -0.361 54.387 54.840 -0.152 0.000 0.822 256 L CB 2.288 44.325 42.059 -0.037 0.000 1.339 256 L HN 0.704 nan 8.230 nan 0.000 0.409 257 H N 0.365 119.418 119.070 -0.028 0.000 2.834 257 H HA 0.497 5.053 4.556 -0.000 0.000 0.369 257 H C -0.971 174.307 175.328 -0.084 0.000 1.174 257 H CA -0.930 55.093 56.048 -0.042 0.000 1.165 257 H CB 2.320 32.073 29.762 -0.015 0.000 1.820 257 H HN 0.719 nan 8.280 nan 0.000 0.558 258 S N 0.789 116.491 115.700 0.004 0.000 2.543 258 S HA 0.313 4.783 4.470 -0.000 0.000 0.299 258 S C 1.197 175.730 174.600 -0.112 0.000 1.125 258 S CA -0.224 57.907 58.200 -0.116 0.000 1.098 258 S CB -0.152 62.894 63.200 -0.257 0.000 1.063 258 S HN 0.711 nan 8.310 nan 0.000 0.493 259 A N 4.111 126.891 122.820 -0.068 0.000 2.148 259 A HA -0.074 4.246 4.320 -0.000 0.000 0.222 259 A C 2.076 179.592 177.584 -0.113 0.000 1.161 259 A CA 2.181 54.174 52.037 -0.072 0.000 0.662 259 A CB -1.215 17.749 19.000 -0.060 0.000 0.799 259 A HN 0.778 nan 8.150 nan 0.000 0.466 260 T N -0.027 114.430 114.554 -0.162 0.000 2.849 260 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 260 T C 1.784 176.314 174.700 -0.283 0.000 1.066 260 T CA 1.644 63.624 62.100 -0.200 0.000 1.130 260 T CB -0.071 68.661 68.868 -0.227 0.000 0.864 260 T HN 0.586 nan 8.240 nan 0.000 0.481 261 K N 0.237 120.405 120.400 -0.388 0.000 2.139 261 K HA 0.210 4.530 4.320 -0.000 0.000 0.217 261 K C 1.894 178.255 176.600 -0.399 0.000 1.025 261 K CA 0.661 56.590 56.287 -0.597 0.000 0.947 261 K CB -0.796 31.066 32.500 -1.063 0.000 0.897 261 K HN 0.246 nan 8.250 nan 0.000 0.457 262 F N 1.919 121.797 119.950 -0.120 0.000 2.147 262 F HA 0.108 4.635 4.527 -0.000 0.000 0.291 262 F C 2.486 178.268 175.800 -0.031 0.000 1.093 262 F CA 0.530 58.517 58.000 -0.022 0.000 1.263 262 F CB -0.874 38.149 39.000 0.038 0.000 1.036 262 F HN -0.073 nan 8.300 nan 0.000 0.481 263 L N -0.338 120.964 121.223 0.131 0.000 2.021 263 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 263 L C 2.564 179.458 176.870 0.041 0.000 1.074 263 L CA 1.788 56.649 54.840 0.034 0.000 0.760 263 L CB -1.411 40.622 42.059 -0.043 0.000 0.889 263 L HN 0.329 nan 8.230 nan 0.000 0.433 264 G N -1.566 107.249 108.800 0.025 0.000 2.492 264 G HA2 0.042 4.002 3.960 -0.000 0.000 0.214 264 G HA3 0.042 4.002 3.960 -0.000 0.000 0.214 264 G C 1.273 176.274 174.900 0.169 0.000 1.147 264 G CA 0.470 45.601 45.100 0.052 0.000 0.809 264 G HN 0.524 nan 8.290 nan 0.000 0.533 265 G N -0.099 108.746 108.800 0.074 0.000 2.468 265 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.311 265 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.311 265 G C 0.581 175.423 174.900 -0.097 0.000 0.942 265 G CA 1.415 46.527 45.100 0.020 0.000 0.893 265 G HN 0.657 nan 8.290 nan 0.000 0.513 266 H N -1.180 117.867 119.070 -0.040 0.000 3.398 266 H HA 0.201 4.757 4.556 -0.000 0.000 0.260 266 H C 1.310 176.602 175.328 -0.060 0.000 1.189 266 H CA -0.102 55.928 56.048 -0.031 0.000 1.145 266 H CB 0.469 30.218 29.762 -0.022 0.000 1.599 266 H HN 0.330 nan 8.280 nan 0.000 0.615 267 N N 1.939 120.632 118.700 -0.012 0.000 2.721 267 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 267 N C -0.704 174.774 175.510 -0.053 0.000 1.072 267 N CA 1.476 54.482 53.050 -0.073 0.000 0.710 267 N CB -1.071 37.353 38.487 -0.105 0.000 0.993 267 N HN 0.721 nan 8.380 nan 0.000 0.547 268 D N -1.751 118.638 120.400 -0.018 0.000 2.692 268 D HA 0.380 5.020 4.640 -0.000 0.000 0.290 268 D C 0.032 176.312 176.300 -0.033 0.000 1.455 268 D CA -0.472 53.513 54.000 -0.024 0.000 0.796 268 D CB 0.141 40.941 40.800 0.001 0.000 1.131 268 D HN 0.089 nan 8.370 nan 0.000 0.467 269 V N -0.369 119.517 119.914 -0.047 0.000 3.088 269 V HA 0.317 4.437 4.120 -0.000 0.000 0.272 269 V C -2.088 173.966 176.094 -0.067 0.000 1.611 269 V CA -0.855 61.416 62.300 -0.049 0.000 0.990 269 V CB 1.904 33.705 31.823 -0.038 0.000 1.234 269 V HN 0.152 nan 8.190 nan 0.000 0.453 270 L N 4.951 126.137 121.223 -0.062 0.000 2.325 270 L HA 1.025 5.365 4.340 -0.000 0.000 0.278 270 L C 0.014 176.846 176.870 -0.063 0.000 1.023 270 L CA -0.257 54.538 54.840 -0.074 0.000 0.811 270 L CB 1.642 43.661 42.059 -0.066 0.000 1.249 270 L HN 1.085 nan 8.230 nan 0.000 0.431 271 A N 1.670 124.445 122.820 -0.075 0.000 2.585 271 A HA 0.688 5.008 4.320 -0.000 0.000 0.299 271 A C -0.795 176.747 177.584 -0.070 0.000 1.047 271 A CA -0.128 51.873 52.037 -0.060 0.000 0.723 271 A CB 1.357 20.327 19.000 -0.050 0.000 1.275 271 A HN 0.790 nan 8.150 nan 0.000 0.408 272 G N -0.707 108.057 108.800 -0.061 0.000 2.537 272 G HA2 0.831 4.790 3.960 -0.000 0.000 0.308 272 G HA3 0.831 4.790 3.960 -0.000 0.000 0.308 272 G C -0.351 174.520 174.900 -0.048 0.000 1.237 272 G CA -0.127 44.936 45.100 -0.061 0.000 0.968 272 G HN 2.383 nan 8.290 nan 0.000 0.481 273 C N -0.313 118.973 119.300 -0.024 0.000 3.090 273 C HA 0.807 5.267 4.460 -0.000 0.000 0.347 273 C C -0.874 174.121 174.990 0.008 0.000 1.147 273 C CA -1.120 57.888 59.018 -0.016 0.000 1.305 273 C CB 0.292 28.032 27.740 0.001 0.000 1.692 273 C HN 0.703 nan 8.230 nan 0.000 0.506 274 I N 3.123 123.683 120.570 -0.018 0.000 2.498 274 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 274 I C -0.086 176.032 176.117 0.001 0.000 1.032 274 I CA -0.004 61.290 61.300 -0.010 0.000 1.073 274 I CB 2.360 40.338 38.000 -0.038 0.000 1.251 274 I HN 0.905 nan 8.210 nan 0.000 0.426 275 S N 3.407 119.120 115.700 0.021 0.000 2.548 275 S HA 0.988 5.458 4.470 -0.000 0.000 0.286 275 S C -0.168 174.444 174.600 0.020 0.000 1.098 275 S CA -0.774 57.439 58.200 0.022 0.000 0.930 275 S CB 2.423 65.648 63.200 0.042 0.000 1.070 275 S HN 1.043 nan 8.310 nan 0.000 0.480 276 G N 0.992 109.802 108.800 0.016 0.000 2.336 276 G HA2 0.482 4.442 3.960 -0.000 0.000 0.286 276 G HA3 0.482 4.442 3.960 -0.000 0.000 0.286 276 G C -3.583 171.326 174.900 0.015 0.000 1.269 276 G CA -0.756 44.356 45.100 0.019 0.000 0.873 276 G HN 0.532 nan 8.290 nan 0.000 0.494 277 P HA 0.190 nan 4.420 nan 0.000 0.268 277 P C 1.263 178.567 177.300 0.008 0.000 1.205 277 P CA -0.307 62.800 63.100 0.011 0.000 0.771 277 P CB 1.515 33.223 31.700 0.013 0.000 0.858 278 L N 2.887 124.113 121.223 0.005 0.000 1.971 278 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 278 L C 2.577 179.448 176.870 0.000 0.000 1.072 278 L CA 1.906 56.746 54.840 0.002 0.000 0.758 278 L CB -0.475 41.585 42.059 0.001 0.000 0.889 278 L HN 0.469 nan 8.230 nan 0.000 0.433 279 K N -0.220 120.181 120.400 0.002 0.000 2.207 279 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 279 K C 1.893 178.496 176.600 0.005 0.000 1.046 279 K CA 1.808 58.096 56.287 0.003 0.000 0.929 279 K CB -0.158 32.345 32.500 0.005 0.000 0.720 279 K HN 0.410 nan 8.250 nan 0.000 0.463 280 L N -0.640 120.588 121.223 0.008 0.000 2.187 280 L HA -0.094 4.245 4.340 -0.000 0.000 0.197 280 L C 2.428 179.298 176.870 0.000 0.000 1.090 280 L CA 0.552 55.398 54.840 0.010 0.000 0.781 280 L CB -0.585 41.486 42.059 0.021 0.000 0.956 280 L HN -0.006 nan 8.230 nan 0.000 0.463 281 V N 0.433 120.345 119.914 -0.003 0.000 2.278 281 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 281 V C 2.737 178.814 176.094 -0.027 0.000 1.062 281 V CA 2.669 64.960 62.300 -0.016 0.000 1.038 281 V CB -0.320 31.494 31.823 -0.015 0.000 0.646 281 V HN 0.730 nan 8.190 nan 0.000 0.447 282 S N -0.947 114.740 115.700 -0.022 0.000 2.374 282 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 282 S C 1.913 176.493 174.600 -0.034 0.000 1.037 282 S CA 1.673 59.855 58.200 -0.030 0.000 1.024 282 S CB -0.780 62.409 63.200 -0.017 0.000 0.861 282 S HN 0.745 nan 8.310 nan 0.000 0.456 283 E N 1.182 121.370 120.200 -0.019 0.000 2.171 283 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 283 E C 2.061 178.652 176.600 -0.016 0.000 0.997 283 E CA 1.399 57.791 56.400 -0.013 0.000 0.810 283 E CB -0.324 29.374 29.700 -0.002 0.000 0.738 283 E HN 0.683 nan 8.360 nan 0.000 0.467 284 I N -0.009 120.548 120.570 -0.023 0.000 2.235 284 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 284 I C 2.716 178.816 176.117 -0.028 0.000 1.085 284 I CA 0.730 62.017 61.300 -0.022 0.000 1.378 284 I CB -0.408 37.570 38.000 -0.037 0.000 1.076 284 I HN -0.000 nan 8.210 nan 0.000 0.415 285 R N 1.781 122.236 120.500 -0.075 0.000 2.119 285 R HA -0.240 4.100 4.340 -0.000 0.000 0.246 285 R C 2.076 178.239 176.300 -0.228 0.000 1.146 285 R CA 2.138 58.150 56.100 -0.148 0.000 0.962 285 R CB -0.302 29.891 30.300 -0.178 0.000 0.863 285 R HN 0.328 nan 8.270 nan 0.000 0.442 286 N N 0.485 119.100 118.700 -0.142 0.000 2.006 286 N HA -0.203 4.537 4.740 -0.000 0.000 0.196 286 N C 1.608 177.122 175.510 0.007 0.000 1.057 286 N CA 1.620 54.625 53.050 -0.075 0.000 0.853 286 N CB -0.688 37.786 38.487 -0.021 0.000 1.051 286 N HN 0.236 nan 8.380 nan 0.000 0.423 287 L N 0.875 122.113 121.223 0.026 0.000 2.137 287 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 287 L C 2.174 179.098 176.870 0.090 0.000 1.085 287 L CA 1.919 56.792 54.840 0.054 0.000 0.760 287 L CB -1.105 40.981 42.059 0.046 0.000 0.893 287 L HN 0.360 nan 8.230 nan 0.000 0.434 288 H N -1.072 117.991 119.070 -0.012 0.000 2.321 288 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 288 H C 2.168 177.580 175.328 0.140 0.000 1.087 288 H CA 2.379 58.440 56.048 0.021 0.000 1.319 288 H CB -0.451 29.288 29.762 -0.038 0.000 1.379 288 H HN 0.634 nan 8.280 nan 0.000 0.501 289 H N -1.108 117.979 119.070 0.029 0.000 2.492 289 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 289 H C 1.950 177.313 175.328 0.059 0.000 1.095 289 H CA 0.957 57.043 56.048 0.064 0.000 1.281 289 H CB 0.185 30.007 29.762 0.100 0.000 1.374 289 H HN 0.372 nan 8.280 nan 0.000 0.545 290 I N 0.011 120.665 120.570 0.141 0.000 2.364 290 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 290 I C 1.878 178.020 176.117 0.042 0.000 1.082 290 I CA 0.518 61.872 61.300 0.089 0.000 1.401 290 I CB 0.002 38.044 38.000 0.069 0.000 1.126 290 I HN 0.163 nan 8.210 nan 0.000 0.429 291 L N 1.178 122.417 121.223 0.025 0.000 2.349 291 L HA -0.055 4.285 4.340 -0.000 0.000 0.220 291 L C 1.026 177.887 176.870 -0.015 0.000 1.130 291 L CA 0.650 55.500 54.840 0.016 0.000 0.791 291 L CB -1.660 40.421 42.059 0.037 0.000 0.918 291 L HN 0.548 nan 8.230 nan 0.000 0.444 292 G N 0.995 109.750 108.800 -0.074 0.000 2.296 292 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.263 292 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.263 292 G C 0.560 175.423 174.900 -0.062 0.000 0.887 292 G CA 0.293 45.339 45.100 -0.091 0.000 1.318 292 G HN 0.565 nan 8.290 nan 0.000 0.403 293 G N 0.200 108.944 108.800 -0.094 0.000 3.993 293 G HA2 0.707 4.667 3.960 -0.000 0.000 0.294 293 G HA3 0.707 4.667 3.960 -0.000 0.000 0.294 293 G C 0.804 175.815 174.900 0.186 0.000 1.043 293 G CA 0.815 45.962 45.100 0.077 0.000 0.839 293 G HN 1.762 nan 8.290 nan 0.000 0.516 294 A N 0.225 123.120 122.820 0.123 0.000 2.613 294 A HA 0.326 4.646 4.320 -0.000 0.000 0.230 294 A C 0.126 177.789 177.584 0.131 0.000 1.051 294 A CA 0.170 52.329 52.037 0.202 0.000 0.754 294 A CB 0.373 19.451 19.000 0.130 0.000 0.979 294 A HN 0.887 nan 8.150 nan 0.000 0.510 295 L N 2.744 124.040 121.223 0.121 0.000 2.292 295 L HA 0.286 4.626 4.340 -0.000 0.000 0.284 295 L C 0.524 177.412 176.870 0.029 0.000 1.065 295 L CA -0.447 54.427 54.840 0.057 0.000 0.806 295 L CB 0.794 42.876 42.059 0.040 0.000 1.175 295 L HN 0.832 nan 8.230 nan 0.000 0.431 296 N N 5.547 124.251 118.700 0.008 0.000 2.492 296 N HA 0.082 4.822 4.740 -0.000 0.000 0.260 296 N C -1.968 173.537 175.510 -0.009 0.000 1.215 296 N CA -1.029 52.014 53.050 -0.012 0.000 0.923 296 N CB 1.535 40.010 38.487 -0.020 0.000 1.092 296 N HN 0.471 nan 8.380 nan 0.000 0.448 297 P HA -0.138 nan 4.420 nan 0.000 0.214 297 P C 0.961 178.273 177.300 0.020 0.000 1.163 297 P CA 1.375 64.469 63.100 -0.010 0.000 0.889 297 P CB 0.179 31.854 31.700 -0.041 0.000 0.790 298 N N -0.505 118.194 118.700 -0.002 0.000 2.137 298 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 298 N C 1.693 177.234 175.510 0.052 0.000 1.017 298 N CA 1.765 54.823 53.050 0.015 0.000 0.859 298 N CB -0.655 37.819 38.487 -0.022 0.000 1.002 298 N HN 0.108 nan 8.380 nan 0.000 0.428 299 A N 1.303 124.135 122.820 0.021 0.000 1.873 299 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 299 A C 2.474 180.067 177.584 0.015 0.000 1.186 299 A CA 1.863 53.906 52.037 0.010 0.000 0.616 299 A CB -0.892 18.104 19.000 -0.006 0.000 0.823 299 A HN 0.323 nan 8.150 nan 0.000 0.442 300 A N -1.217 121.615 122.820 0.021 0.000 1.873 300 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 300 A C 2.173 179.762 177.584 0.009 0.000 1.193 300 A CA 1.968 54.010 52.037 0.010 0.000 0.629 300 A CB -1.067 17.945 19.000 0.019 0.000 0.826 300 A HN 0.777 nan 8.150 nan 0.000 0.447 301 Y N 0.419 120.690 120.300 -0.049 0.000 2.097 301 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 301 Y C 2.111 177.972 175.900 -0.065 0.000 1.152 301 Y CA 2.037 60.105 58.100 -0.053 0.000 1.136 301 Y CB -0.376 38.053 38.460 -0.052 0.000 0.975 301 Y HN 0.234 nan 8.280 nan 0.000 0.498 302 L N -0.296 120.969 121.223 0.070 0.000 2.051 302 L HA -0.319 4.021 4.340 -0.000 0.000 0.214 302 L C 2.440 179.214 176.870 -0.161 0.000 1.076 302 L CA 1.769 56.584 54.840 -0.041 0.000 0.758 302 L CB -0.665 41.391 42.059 -0.006 0.000 0.890 302 L HN 0.374 nan 8.230 nan 0.000 0.433 303 I N -0.290 120.206 120.570 -0.123 0.000 2.163 303 I HA -0.323 3.846 4.170 -0.000 0.000 0.240 303 I C 2.477 178.491 176.117 -0.172 0.000 1.081 303 I CA 1.497 62.728 61.300 -0.116 0.000 1.353 303 I CB -0.241 37.711 38.000 -0.081 0.000 1.054 303 I HN 0.165 nan 8.210 nan 0.000 0.407 304 I N 0.278 120.711 120.570 -0.228 0.000 2.185 304 I HA -0.359 3.811 4.170 -0.000 0.000 0.246 304 I C 2.801 178.719 176.117 -0.331 0.000 1.088 304 I CA 1.382 62.519 61.300 -0.272 0.000 1.347 304 I CB -0.476 37.332 38.000 -0.320 0.000 1.041 304 I HN 0.235 nan 8.210 nan 0.000 0.415 305 R N 0.811 121.025 120.500 -0.476 0.000 2.115 305 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 305 R C 2.258 178.423 176.300 -0.225 0.000 1.111 305 R CA 1.521 57.377 56.100 -0.406 0.000 0.976 305 R CB -0.416 29.611 30.300 -0.454 0.000 0.870 305 R HN 0.467 nan 8.270 nan 0.000 0.445 306 G N 0.433 109.120 108.800 -0.189 0.000 2.394 306 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 306 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 306 G C 1.442 176.355 174.900 0.023 0.000 1.176 306 G CA 0.256 45.328 45.100 -0.048 0.000 0.786 306 G HN 0.196 nan 8.290 nan 0.000 0.533 307 M N 0.579 120.157 119.600 -0.036 0.000 2.530 307 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 307 M C 2.128 178.418 176.300 -0.017 0.000 1.067 307 M CA 0.746 56.030 55.300 -0.027 0.000 1.071 307 M CB -0.241 32.310 32.600 -0.081 0.000 1.405 307 M HN 0.077 nan 8.290 nan 0.000 0.478 308 K N 0.226 120.606 120.400 -0.034 0.000 2.209 308 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 308 K C 1.642 178.313 176.600 0.119 0.000 1.048 308 K CA 1.653 57.930 56.287 -0.017 0.000 0.940 308 K CB -0.352 32.116 32.500 -0.054 0.000 0.729 308 K HN 0.464 nan 8.250 nan 0.000 0.451 309 T N -1.942 112.695 114.554 0.140 0.000 3.252 309 T HA 0.133 4.483 4.350 -0.000 0.000 0.286 309 T C 1.282 176.096 174.700 0.190 0.000 1.013 309 T CA -0.413 61.783 62.100 0.161 0.000 0.914 309 T CB 0.079 68.999 68.868 0.088 0.000 1.131 309 T HN -0.113 nan 8.240 nan 0.000 0.529 310 L N 3.316 124.694 121.223 0.258 0.000 1.944 310 L HA -0.136 4.204 4.340 -0.000 0.000 0.218 310 L C 2.686 179.697 176.870 0.235 0.000 1.075 310 L CA 2.598 57.555 54.840 0.196 0.000 0.767 310 L CB -1.056 41.061 42.059 0.096 0.000 0.890 310 L HN 0.642 nan 8.230 nan 0.000 0.434 311 H N -0.567 118.498 119.070 -0.008 0.000 2.252 311 H HA -0.234 4.322 4.556 -0.000 0.000 0.292 311 H C 2.330 177.664 175.328 0.009 0.000 1.082 311 H CA 2.149 58.192 56.048 -0.008 0.000 1.229 311 H CB -1.555 28.203 29.762 -0.007 0.000 1.353 311 H HN 0.326 nan 8.280 nan 0.000 0.488 312 L N 0.753 121.669 121.223 -0.512 0.000 2.030 312 L HA -0.255 4.085 4.340 -0.000 0.000 0.222 312 L C 2.941 179.754 176.870 -0.095 0.000 1.082 312 L CA 2.258 56.892 54.840 -0.344 0.000 0.785 312 L CB -0.791 41.049 42.059 -0.365 0.000 0.895 312 L HN 0.335 nan 8.230 nan 0.000 0.439 313 R N -1.065 119.421 120.500 -0.023 0.000 2.070 313 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 313 R C 2.184 178.526 176.300 0.069 0.000 1.147 313 R CA 1.457 57.585 56.100 0.048 0.000 0.924 313 R CB -0.655 29.697 30.300 0.088 0.000 0.827 313 R HN 0.154 nan 8.270 nan 0.000 0.431 314 V N 1.573 121.521 119.914 0.057 0.000 2.252 314 V HA -0.391 3.729 4.120 -0.000 0.000 0.255 314 V C 2.429 178.541 176.094 0.030 0.000 1.071 314 V CA 2.113 64.418 62.300 0.008 0.000 1.050 314 V CB -0.747 31.047 31.823 -0.049 0.000 0.654 314 V HN 0.437 nan 8.190 nan 0.000 0.448 315 Q N -0.750 119.065 119.800 0.024 0.000 1.967 315 Q HA -0.377 3.963 4.340 -0.000 0.000 0.210 315 Q C 2.432 178.456 176.000 0.041 0.000 1.005 315 Q CA 2.640 58.457 55.803 0.024 0.000 0.862 315 Q CB -0.316 28.424 28.738 0.004 0.000 0.939 315 Q HN 0.705 nan 8.270 nan 0.000 0.417 316 Q N 0.326 120.150 119.800 0.039 0.000 2.082 316 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 316 Q C 1.925 177.982 176.000 0.095 0.000 1.002 316 Q CA 2.428 58.264 55.803 0.055 0.000 0.868 316 Q CB -0.213 28.561 28.738 0.060 0.000 0.931 316 Q HN 0.396 nan 8.270 nan 0.000 0.414 317 Q N -0.394 119.489 119.800 0.139 0.000 2.030 317 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 317 Q C 2.013 178.133 176.000 0.201 0.000 0.986 317 Q CA 1.456 57.390 55.803 0.218 0.000 0.843 317 Q CB -0.481 28.435 28.738 0.297 0.000 0.904 317 Q HN 0.473 nan 8.270 nan 0.000 0.420 318 N N 0.651 119.451 118.700 0.166 0.000 2.060 318 N HA -0.141 4.598 4.740 -0.000 0.000 0.195 318 N C 1.927 177.540 175.510 0.172 0.000 1.028 318 N CA 1.668 54.840 53.050 0.203 0.000 0.861 318 N CB -0.394 38.174 38.487 0.134 0.000 1.029 318 N HN 0.147 nan 8.380 nan 0.000 0.428 319 S N 0.238 115.987 115.700 0.081 0.000 2.361 319 S HA -0.110 4.360 4.470 -0.000 0.000 0.214 319 S C 2.097 176.654 174.600 -0.072 0.000 1.034 319 S CA 1.772 59.971 58.200 -0.002 0.000 1.025 319 S CB -1.020 62.151 63.200 -0.048 0.000 0.996 319 S HN 0.370 nan 8.310 nan 0.000 0.422 320 T N 2.966 117.489 114.554 -0.052 0.000 2.624 320 T HA -0.288 4.062 4.350 -0.000 0.000 0.266 320 T C 2.015 176.506 174.700 -0.348 0.000 1.050 320 T CA 1.708 63.777 62.100 -0.052 0.000 1.163 320 T CB -0.965 67.898 68.868 -0.008 0.000 0.861 320 T HN 0.511 nan 8.240 nan 0.000 0.443 321 A N 1.529 124.165 122.820 -0.307 0.000 1.848 321 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 321 A C 2.219 179.493 177.584 -0.517 0.000 1.220 321 A CA 1.962 53.765 52.037 -0.391 0.000 0.645 321 A CB -1.217 17.811 19.000 0.047 0.000 0.842 321 A HN 0.377 nan 8.150 nan 0.000 0.451 322 L N 0.265 121.300 121.223 -0.313 0.000 1.965 322 L HA -0.288 4.052 4.340 -0.000 0.000 0.226 322 L C 2.715 179.462 176.870 -0.205 0.000 1.083 322 L CA 2.676 57.393 54.840 -0.206 0.000 0.790 322 L CB -0.912 41.184 42.059 0.062 0.000 0.898 322 L HN 0.500 nan 8.230 nan 0.000 0.439 323 R N -1.272 119.127 120.500 -0.168 0.000 2.143 323 R HA -0.266 4.074 4.340 -0.000 0.000 0.239 323 R C 2.101 178.373 176.300 -0.047 0.000 1.126 323 R CA 1.956 57.974 56.100 -0.136 0.000 0.927 323 R CB -1.165 28.927 30.300 -0.346 0.000 0.860 323 R HN 0.398 nan 8.270 nan 0.000 0.433 324 M N 0.610 120.179 119.600 -0.052 0.000 2.106 324 M HA -0.145 4.335 4.480 -0.000 0.000 0.259 324 M C 2.512 178.701 176.300 -0.185 0.000 1.068 324 M CA 1.831 57.019 55.300 -0.186 0.000 1.100 324 M CB -1.356 30.871 32.600 -0.622 0.000 1.351 324 M HN 0.303 nan 8.290 nan 0.000 0.404 325 A N 0.264 122.942 122.820 -0.237 0.000 1.849 325 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 325 A C 2.038 179.555 177.584 -0.112 0.000 1.202 325 A CA 2.215 54.141 52.037 -0.185 0.000 0.629 325 A CB -0.914 17.890 19.000 -0.326 0.000 0.834 325 A HN 0.622 nan 8.150 nan 0.000 0.447 326 E N -0.331 119.810 120.200 -0.099 0.000 2.021 326 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 326 E C 1.967 178.530 176.600 -0.062 0.000 1.015 326 E CA 1.517 57.875 56.400 -0.069 0.000 0.824 326 E CB -0.523 29.140 29.700 -0.062 0.000 0.762 326 E HN 0.683 nan 8.360 nan 0.000 0.454 327 I N 1.279 121.819 120.570 -0.051 0.000 2.181 327 I HA -0.342 3.828 4.170 -0.000 0.000 0.247 327 I C 2.550 178.640 176.117 -0.046 0.000 1.081 327 I CA 1.237 62.519 61.300 -0.031 0.000 1.340 327 I CB -0.353 37.642 38.000 -0.008 0.000 1.036 327 I HN 0.141 nan 8.210 nan 0.000 0.417 328 L N 0.101 121.259 121.223 -0.109 0.000 2.027 328 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 328 L C 2.656 179.463 176.870 -0.104 0.000 1.074 328 L CA 1.599 56.330 54.840 -0.182 0.000 0.745 328 L CB -0.515 41.336 42.059 -0.347 0.000 0.898 328 L HN 0.314 nan 8.230 nan 0.000 0.433 329 E N 0.443 120.596 120.200 -0.079 0.000 2.085 329 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 329 E C 2.062 178.633 176.600 -0.048 0.000 0.994 329 E CA 1.466 57.832 56.400 -0.058 0.000 0.801 329 E CB -0.022 29.643 29.700 -0.059 0.000 0.743 329 E HN 0.436 nan 8.360 nan 0.000 0.453 330 A N 0.639 123.435 122.820 -0.041 0.000 2.066 330 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 330 A C 1.118 178.681 177.584 -0.034 0.000 1.157 330 A CA 0.478 52.489 52.037 -0.043 0.000 0.670 330 A CB -0.577 18.395 19.000 -0.046 0.000 0.804 330 A HN 0.431 nan 8.150 nan 0.000 0.453 331 H N 0.800 119.810 119.070 -0.099 0.000 2.928 331 H HA 0.079 4.635 4.556 -0.000 0.000 0.338 331 H C -1.425 173.851 175.328 -0.086 0.000 1.047 331 H CA -0.963 55.026 56.048 -0.098 0.000 1.435 331 H CB 1.243 30.924 29.762 -0.134 0.000 1.428 331 H HN 0.129 nan 8.280 nan 0.000 0.590 332 P HA -0.097 nan 4.420 nan 0.000 0.215 332 P C 0.898 178.265 177.300 0.111 0.000 1.157 332 P CA 1.233 64.311 63.100 -0.037 0.000 0.859 332 P CB 0.397 32.015 31.700 -0.136 0.000 0.786 333 K N -0.490 120.101 120.400 0.318 0.000 2.515 333 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 333 K C 0.280 176.912 176.600 0.054 0.000 1.038 333 K CA 0.218 56.600 56.287 0.158 0.000 0.967 333 K CB -0.265 32.308 32.500 0.121 0.000 0.780 333 K HN 0.002 nan 8.250 nan 0.000 0.483 334 V N 1.529 121.491 119.914 0.079 0.000 2.334 334 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 334 V C 1.153 177.284 176.094 0.062 0.000 1.040 334 V CA -0.270 62.043 62.300 0.022 0.000 0.866 334 V CB 1.095 32.880 31.823 -0.064 0.000 1.019 334 V HN 0.190 nan 8.190 nan 0.000 0.468 335 R N 2.502 123.062 120.500 0.101 0.000 2.073 335 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 335 R C 0.694 177.055 176.300 0.102 0.000 1.134 335 R CA 1.274 57.430 56.100 0.093 0.000 0.952 335 R CB 0.179 30.551 30.300 0.120 0.000 0.850 335 R HN 0.750 nan 8.270 nan 0.000 0.433 336 H N -1.577 117.528 119.070 0.058 0.000 3.016 336 H HA 0.427 4.983 4.556 -0.000 0.000 0.362 336 H C -1.782 173.550 175.328 0.007 0.000 1.233 336 H CA -0.797 55.228 56.048 -0.039 0.000 1.124 336 H CB 1.925 31.622 29.762 -0.109 0.000 1.850 336 H HN -0.102 nan 8.280 nan 0.000 0.549 337 V N 4.053 124.213 119.914 0.410 0.000 2.686 337 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 337 V C -1.258 174.870 176.094 0.056 0.000 1.065 337 V CA -0.668 61.785 62.300 0.254 0.000 0.894 337 V CB 1.728 33.649 31.823 0.163 0.000 1.004 337 V HN 0.582 nan 8.190 nan 0.000 0.424 338 Y N 4.459 124.955 120.300 0.328 0.000 2.328 338 Y HA 0.755 5.305 4.550 -0.000 0.000 0.337 338 Y C -0.637 175.539 175.900 0.459 0.000 0.966 338 Y CA -0.907 57.381 58.100 0.313 0.000 1.136 338 Y CB 1.483 40.089 38.460 0.244 0.000 1.170 338 Y HN 0.628 nan 8.280 nan 0.000 0.470 339 Y N 4.977 125.555 120.300 0.463 0.000 2.294 339 Y HA 0.264 4.814 4.550 -0.000 0.000 0.316 339 Y C -2.541 173.435 175.900 0.125 0.000 1.265 339 Y CA -2.531 55.732 58.100 0.271 0.000 1.149 339 Y CB 2.007 40.564 38.460 0.161 0.000 1.293 339 Y HN 0.270 nan 8.280 nan 0.000 0.416 340 P HA -0.087 nan 4.420 nan 0.000 0.220 340 P C 1.387 178.309 177.300 -0.630 0.000 1.144 340 P CA 2.213 64.932 63.100 -0.635 0.000 0.800 340 P CB 0.277 31.781 31.700 -0.327 0.000 0.772 341 G N -0.953 107.129 108.800 -1.198 0.000 2.443 341 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 341 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 341 G C 0.555 175.195 174.900 -0.434 0.000 1.131 341 G CA 0.189 44.444 45.100 -1.408 0.000 0.775 341 G HN 0.221 nan 8.290 nan 0.000 0.547 342 L N 0.216 121.337 121.223 -0.170 0.000 2.439 342 L HA 0.197 4.537 4.340 -0.000 0.000 0.261 342 L C 1.618 178.149 176.870 -0.566 0.000 1.153 342 L CA -0.580 54.127 54.840 -0.223 0.000 0.808 342 L CB 1.065 43.112 42.059 -0.019 0.000 1.126 342 L HN 0.147 nan 8.230 nan 0.000 0.460 343 Q N 0.494 119.938 119.800 -0.593 0.000 2.187 343 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 343 Q C 1.945 177.841 176.000 -0.173 0.000 0.957 343 Q CA 1.339 56.786 55.803 -0.593 0.000 0.857 343 Q CB -0.032 28.524 28.738 -0.303 0.000 0.929 343 Q HN 0.832 nan 8.270 nan 0.000 0.453 344 S N 0.493 116.126 115.700 -0.111 0.000 2.465 344 S HA -0.134 4.336 4.470 -0.000 0.000 0.241 344 S C 0.823 175.450 174.600 0.046 0.000 1.000 344 S CA 0.559 58.734 58.200 -0.041 0.000 0.964 344 S CB -0.451 62.705 63.200 -0.074 0.000 0.763 344 S HN 0.370 nan 8.310 nan 0.000 0.512 345 H N 3.210 122.290 119.070 0.016 0.000 2.767 345 H HA 0.173 4.729 4.556 -0.000 0.000 0.316 345 H C -1.839 173.586 175.328 0.162 0.000 1.059 345 H CA -1.866 54.247 56.048 0.108 0.000 1.461 345 H CB 1.152 30.989 29.762 0.125 0.000 1.475 345 H HN -0.047 nan 8.280 nan 0.000 0.531 346 P HA -0.205 nan 4.420 nan 0.000 0.214 346 P C 0.662 178.213 177.300 0.418 0.000 1.172 346 P CA 1.625 64.849 63.100 0.206 0.000 0.925 346 P CB 0.279 32.023 31.700 0.074 0.000 0.793 347 E N -1.660 118.843 120.200 0.505 0.000 2.359 347 E HA -0.077 4.273 4.350 -0.000 0.000 0.187 347 E C 1.388 178.067 176.600 0.132 0.000 1.081 347 E CA 0.029 56.574 56.400 0.241 0.000 0.929 347 E CB -1.075 28.698 29.700 0.121 0.000 1.086 347 E HN 0.441 nan 8.360 nan 0.000 0.462 348 H N 3.211 122.445 119.070 0.273 0.000 2.357 348 H HA -0.229 4.327 4.556 -0.000 0.000 0.296 348 H C 2.134 177.545 175.328 0.139 0.000 1.108 348 H CA 2.724 58.853 56.048 0.135 0.000 1.273 348 H CB -0.085 29.772 29.762 0.159 0.000 1.367 348 H HN 0.412 nan 8.280 nan 0.000 0.498 349 H N -0.307 118.737 119.070 -0.044 0.000 2.319 349 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 349 H C 2.473 177.752 175.328 -0.081 0.000 1.092 349 H CA 1.676 57.667 56.048 -0.096 0.000 1.302 349 H CB -1.119 28.651 29.762 0.013 0.000 1.373 349 H HN 0.501 nan 8.280 nan 0.000 0.497 350 I N 1.583 121.769 120.570 -0.640 0.000 2.163 350 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 350 I C 3.129 179.128 176.117 -0.198 0.000 1.085 350 I CA 1.233 62.308 61.300 -0.376 0.000 1.347 350 I CB -0.641 37.129 38.000 -0.384 0.000 1.044 350 I HN 0.325 nan 8.210 nan 0.000 0.408 351 A N 1.466 124.182 122.820 -0.173 0.000 1.892 351 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 351 A C 2.358 179.904 177.584 -0.063 0.000 1.188 351 A CA 2.129 54.126 52.037 -0.067 0.000 0.631 351 A CB -0.601 18.445 19.000 0.076 0.000 0.822 351 A HN 0.407 nan 8.150 nan 0.000 0.447 352 K N -0.079 120.269 120.400 -0.085 0.000 2.057 352 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 352 K C 2.166 178.723 176.600 -0.073 0.000 1.049 352 K CA 1.666 57.918 56.287 -0.058 0.000 0.931 352 K CB -0.246 32.189 32.500 -0.109 0.000 0.714 352 K HN 0.757 nan 8.250 nan 0.000 0.440 353 K N 1.549 121.904 120.400 -0.075 0.000 2.148 353 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 353 K C 1.926 178.489 176.600 -0.062 0.000 1.050 353 K CA 1.716 57.971 56.287 -0.053 0.000 0.942 353 K CB 0.002 32.479 32.500 -0.039 0.000 0.724 353 K HN 0.294 nan 8.250 nan 0.000 0.446 354 Q N -0.476 119.274 119.800 -0.084 0.000 2.316 354 Q HA 0.265 4.605 4.340 -0.000 0.000 0.235 354 Q C 0.510 176.442 176.000 -0.113 0.000 0.863 354 Q CA -0.245 55.510 55.803 -0.080 0.000 0.939 354 Q CB 0.249 28.948 28.738 -0.064 0.000 1.108 354 Q HN 0.184 nan 8.270 nan 0.000 0.522 355 M N 1.278 120.774 119.600 -0.173 0.000 2.573 355 M HA 0.273 4.753 4.480 -0.000 0.000 0.309 355 M C 0.370 176.480 176.300 -0.316 0.000 1.202 355 M CA -0.098 55.042 55.300 -0.267 0.000 0.975 355 M CB 2.007 34.366 32.600 -0.402 0.000 1.600 355 M HN 0.143 nan 8.290 nan 0.000 0.479 356 T N -2.419 111.939 114.554 -0.327 0.000 3.043 356 T HA 0.474 4.824 4.350 -0.000 0.000 0.272 356 T C 0.231 174.721 174.700 -0.350 0.000 0.990 356 T CA 0.080 62.020 62.100 -0.267 0.000 0.897 356 T CB 0.183 68.963 68.868 -0.147 0.000 1.111 356 T HN 0.827 nan 8.240 nan 0.000 0.529 357 G N -0.023 108.441 108.800 -0.560 0.000 2.721 357 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 357 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 357 G C -1.214 173.149 174.900 -0.896 0.000 1.383 357 G CA -0.874 43.917 45.100 -0.515 0.000 0.788 357 G HN 0.110 nan 8.290 nan 0.000 0.500 358 F N 0.612 120.543 119.950 -0.031 0.000 2.837 358 F HA 0.526 5.053 4.527 -0.000 0.000 0.328 358 F C 1.170 176.939 175.800 -0.051 0.000 1.173 358 F CA 0.061 57.946 58.000 -0.192 0.000 1.160 358 F CB 0.956 39.634 39.000 -0.538 0.000 1.115 358 F HN 1.172 nan 8.300 nan 0.000 0.512 359 G N 0.695 109.597 108.800 0.170 0.000 2.796 359 G HA2 0.016 3.976 3.960 -0.000 0.000 0.226 359 G HA3 0.016 3.976 3.960 -0.000 0.000 0.226 359 G C 0.721 175.901 174.900 0.466 0.000 1.381 359 G CA -0.342 44.901 45.100 0.239 0.000 0.867 359 G HN 0.733 nan 8.290 nan 0.000 0.552 360 G N -0.709 108.432 108.800 0.567 0.000 3.651 360 G HA2 0.720 4.680 3.960 -0.000 0.000 0.279 360 G HA3 0.720 4.680 3.960 -0.000 0.000 0.279 360 G C 0.388 175.711 174.900 0.704 0.000 1.024 360 G CA 1.250 46.730 45.100 0.635 0.000 0.813 360 G HN 1.882 nan 8.290 nan 0.000 0.518 361 A N 0.238 123.441 122.820 0.638 0.000 2.305 361 A HA 0.798 5.117 4.320 -0.000 0.000 0.322 361 A C -0.996 176.846 177.584 0.430 0.000 1.187 361 A CA -0.465 51.829 52.037 0.428 0.000 0.825 361 A CB 1.894 21.042 19.000 0.246 0.000 1.164 361 A HN 0.351 nan 8.150 nan 0.000 0.498 362 V N 1.788 121.899 119.914 0.328 0.000 2.733 362 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 362 V C -0.033 176.274 176.094 0.354 0.000 1.084 362 V CA -0.462 62.074 62.300 0.395 0.000 0.905 362 V CB 2.144 34.223 31.823 0.428 0.000 1.010 362 V HN 0.915 nan 8.190 nan 0.000 0.424 363 S N 4.331 120.256 115.700 0.375 0.000 2.537 363 S HA 0.965 5.435 4.470 -0.000 0.000 0.301 363 S C -0.947 174.004 174.600 0.585 0.000 1.092 363 S CA -0.478 57.883 58.200 0.268 0.000 1.048 363 S CB 1.433 64.652 63.200 0.031 0.000 1.053 363 S HN 0.756 nan 8.310 nan 0.000 0.501 364 F N -0.649 119.502 119.950 0.336 0.000 2.688 364 F HA 0.529 5.056 4.527 -0.000 0.000 0.308 364 F C -1.144 174.821 175.800 0.275 0.000 1.117 364 F CA -1.057 57.157 58.000 0.357 0.000 0.976 364 F CB 0.826 39.962 39.000 0.227 0.000 1.291 364 F HN 0.402 nan 8.300 nan 0.000 0.439 365 E N 2.584 123.046 120.200 0.437 0.000 2.197 365 E HA 0.547 4.897 4.350 -0.000 0.000 0.281 365 E C -0.937 175.833 176.600 0.283 0.000 0.995 365 E CA -1.143 55.420 56.400 0.272 0.000 0.808 365 E CB 2.703 32.566 29.700 0.271 0.000 1.093 365 E HN 0.478 nan 8.360 nan 0.000 0.394 366 V N 2.111 122.138 119.914 0.188 0.000 2.644 366 V HA -0.011 4.108 4.120 -0.000 0.000 0.295 366 V C 0.262 176.407 176.094 0.086 0.000 1.053 366 V CA -0.460 61.915 62.300 0.125 0.000 0.987 366 V CB 1.399 33.254 31.823 0.053 0.000 1.006 366 V HN 0.699 nan 8.190 nan 0.000 0.472 367 D N 2.948 123.381 120.400 0.056 0.000 2.597 367 D HA 0.448 5.088 4.640 -0.000 0.000 0.228 367 D C 0.363 176.691 176.300 0.046 0.000 1.120 367 D CA 0.953 54.985 54.000 0.053 0.000 1.083 367 D CB -0.446 40.379 40.800 0.043 0.000 1.116 367 D HN 0.805 nan 8.370 nan 0.000 0.487 368 G N 1.550 110.384 108.800 0.056 0.000 2.570 368 G HA2 0.295 4.255 3.960 -0.000 0.000 0.310 368 G HA3 0.295 4.255 3.960 -0.000 0.000 0.310 368 G C -1.484 173.453 174.900 0.061 0.000 1.266 368 G CA -0.621 44.512 45.100 0.055 0.000 0.825 368 G HN 0.318 nan 8.290 nan 0.000 0.483 369 D N -0.683 119.754 120.400 0.061 0.000 2.449 369 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 369 D C 1.505 177.847 176.300 0.070 0.000 1.050 369 D CA -0.791 53.247 54.000 0.064 0.000 1.024 369 D CB 1.406 42.240 40.800 0.058 0.000 1.218 369 D HN 0.358 nan 8.370 nan 0.000 0.566 370 L N -0.040 121.229 121.223 0.077 0.000 1.987 370 L HA -0.245 4.095 4.340 -0.000 0.000 0.230 370 L C 2.174 179.077 176.870 0.056 0.000 1.089 370 L CA 1.803 56.691 54.840 0.080 0.000 0.802 370 L CB -0.871 41.257 42.059 0.115 0.000 0.905 370 L HN 0.498 nan 8.230 nan 0.000 0.441 371 L N -0.210 121.045 121.223 0.053 0.000 2.013 371 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 371 L C 2.631 179.529 176.870 0.046 0.000 1.073 371 L CA 2.506 57.368 54.840 0.037 0.000 0.753 371 L CB -1.519 40.564 42.059 0.040 0.000 0.890 371 L HN 0.426 nan 8.230 nan 0.000 0.432 372 T N -0.908 113.682 114.554 0.060 0.000 2.674 372 T HA -0.172 4.177 4.350 -0.000 0.000 0.265 372 T C 1.799 176.565 174.700 0.109 0.000 1.039 372 T CA 1.977 64.122 62.100 0.075 0.000 1.150 372 T CB -0.229 68.680 68.868 0.068 0.000 0.864 372 T HN 0.390 nan 8.240 nan 0.000 0.427 373 T N 2.142 116.762 114.554 0.111 0.000 2.699 373 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 373 T C 2.319 177.120 174.700 0.169 0.000 1.036 373 T CA 1.311 63.509 62.100 0.164 0.000 1.147 373 T CB -0.664 68.275 68.868 0.117 0.000 0.862 373 T HN 0.447 nan 8.240 nan 0.000 0.446 374 A N 1.778 124.642 122.820 0.073 0.000 1.859 374 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 374 A C 2.234 179.836 177.584 0.029 0.000 1.198 374 A CA 1.956 54.001 52.037 0.013 0.000 0.629 374 A CB -0.691 18.291 19.000 -0.029 0.000 0.830 374 A HN 0.406 nan 8.150 nan 0.000 0.446 375 K N -1.630 118.804 120.400 0.058 0.000 2.189 375 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 375 K C 1.732 178.402 176.600 0.116 0.000 1.046 375 K CA 1.912 58.239 56.287 0.067 0.000 0.928 375 K CB -0.361 32.186 32.500 0.077 0.000 0.720 375 K HN 0.546 nan 8.250 nan 0.000 0.458 376 F N 1.184 121.146 119.950 0.020 0.000 2.039 376 F HA -0.201 4.326 4.527 -0.000 0.000 0.294 376 F C 2.077 177.898 175.800 0.035 0.000 1.130 376 F CA 1.701 59.725 58.000 0.040 0.000 1.189 376 F CB -1.105 37.938 39.000 0.071 0.000 0.983 376 F HN -0.120 nan 8.300 nan 0.000 0.471 377 V N -0.061 119.572 119.914 -0.468 0.000 2.324 377 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 377 V C 1.998 177.893 176.094 -0.332 0.000 1.060 377 V CA 2.634 64.589 62.300 -0.576 0.000 1.042 377 V CB -1.151 30.480 31.823 -0.321 0.000 0.650 377 V HN 0.331 nan 8.190 nan 0.000 0.450 378 D N 0.885 121.177 120.400 -0.181 0.000 2.218 378 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 378 D C 2.192 178.430 176.300 -0.103 0.000 0.976 378 D CA 1.733 55.662 54.000 -0.118 0.000 0.853 378 D CB -0.282 40.479 40.800 -0.064 0.000 0.939 378 D HN 0.671 nan 8.370 nan 0.000 0.481 379 A N 0.152 122.914 122.820 -0.096 0.000 1.930 379 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 379 A C 1.180 178.719 177.584 -0.075 0.000 1.176 379 A CA 0.117 52.127 52.037 -0.044 0.000 0.632 379 A CB -0.481 18.545 19.000 0.043 0.000 0.819 379 A HN 0.186 nan 8.150 nan 0.000 0.445 380 L N 0.119 121.245 121.223 -0.161 0.000 2.529 380 L HA -0.046 4.294 4.340 -0.000 0.000 0.287 380 L C 1.233 178.034 176.870 -0.114 0.000 1.241 380 L CA 0.242 55.002 54.840 -0.135 0.000 0.857 380 L CB 0.285 42.210 42.059 -0.223 0.000 1.113 380 L HN 0.305 nan 8.230 nan 0.000 0.504 381 K N 2.636 122.987 120.400 -0.082 0.000 2.412 381 K HA 0.255 4.575 4.320 -0.000 0.000 0.202 381 K C 1.305 177.824 176.600 -0.135 0.000 1.102 381 K CA 0.272 56.500 56.287 -0.098 0.000 1.027 381 K CB 0.859 33.323 32.500 -0.060 0.000 0.931 381 K HN 0.539 nan 8.250 nan 0.000 0.557 382 I N 2.056 122.561 120.570 -0.109 0.000 2.681 382 I HA 0.028 4.197 4.170 -0.000 0.000 0.247 382 I C -1.581 174.407 176.117 -0.215 0.000 1.091 382 I CA -0.529 60.696 61.300 -0.124 0.000 1.442 382 I CB -0.572 37.425 38.000 -0.005 0.000 1.219 382 I HN -0.057 nan 8.210 nan 0.000 0.451 383 P HA -0.021 nan 4.420 nan 0.000 0.272 383 P C -1.376 175.758 177.300 -0.277 0.000 1.223 383 P CA 0.493 63.462 63.100 -0.218 0.000 0.784 383 P CB 0.316 31.766 31.700 -0.416 0.000 0.923 384 Y N 0.331 120.540 120.300 -0.152 0.000 2.320 384 Y HA 0.323 4.872 4.550 -0.000 0.000 0.324 384 Y C 1.099 176.901 175.900 -0.164 0.000 1.190 384 Y CA -0.436 57.587 58.100 -0.128 0.000 1.215 384 Y CB 0.767 39.173 38.460 -0.090 0.000 1.221 384 Y HN 0.131 nan 8.280 nan 0.000 0.486 385 I N 3.629 124.208 120.570 0.015 0.000 2.281 385 I HA 0.536 4.706 4.170 -0.000 0.000 0.293 385 I C 0.008 176.107 176.117 -0.030 0.000 1.085 385 I CA 0.095 61.358 61.300 -0.061 0.000 1.257 385 I CB -0.331 37.618 38.000 -0.086 0.000 1.430 385 I HN 0.669 nan 8.210 nan 0.000 0.489 386 A N 7.387 130.184 122.820 -0.039 0.000 2.544 386 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 386 A C -2.844 174.730 177.584 -0.017 0.000 1.055 386 A CA -1.029 50.989 52.037 -0.031 0.000 0.651 386 A CB 0.976 19.955 19.000 -0.036 0.000 1.296 386 A HN 0.339 nan 8.150 nan 0.000 0.431 387 P HA 0.411 nan 4.420 nan 0.000 0.327 387 P C 0.642 177.981 177.300 0.066 0.000 1.342 387 P CA 1.035 64.162 63.100 0.045 0.000 0.761 387 P CB 0.136 31.858 31.700 0.037 0.000 1.675 388 S N -2.215 113.543 115.700 0.098 0.000 3.573 388 S HA -0.053 4.417 4.470 -0.000 0.000 0.659 388 S C -0.637 174.038 174.600 0.125 0.000 2.275 388 S CA 0.875 59.053 58.200 -0.037 0.000 2.423 388 S CB -1.435 61.674 63.200 -0.151 0.000 0.325 388 S HN 0.603 nan 8.310 nan 0.000 1.663 389 F N -3.387 116.460 119.950 -0.171 0.000 3.032 389 F HA 0.587 5.114 4.527 -0.000 0.000 0.331 389 F C 0.905 176.454 175.800 -0.420 0.000 1.125 389 F CA -0.081 57.796 58.000 -0.205 0.000 0.873 389 F CB 0.395 39.327 39.000 -0.114 0.000 1.374 389 F HN 1.879 nan 8.300 nan 0.000 0.452 390 G N -0.492 108.143 108.800 -0.276 0.000 2.195 390 G HA2 0.181 4.141 3.960 -0.000 0.000 0.246 390 G HA3 0.181 4.141 3.960 -0.000 0.000 0.246 390 G C 0.384 175.122 174.900 -0.270 0.000 0.984 390 G CA 0.125 44.713 45.100 -0.853 0.000 0.633 390 G HN 1.819 nan 8.290 nan 0.000 0.525 391 G N -1.357 107.355 108.800 -0.147 0.000 2.528 391 G HA2 0.429 4.389 3.960 -0.000 0.000 0.289 391 G HA3 0.429 4.389 3.960 -0.000 0.000 0.289 391 G C 1.316 176.205 174.900 -0.019 0.000 1.192 391 G CA 0.404 45.451 45.100 -0.089 0.000 0.921 391 G HN 0.651 nan 8.290 nan 0.000 0.512 392 C N -0.430 118.815 119.300 -0.091 0.000 2.411 392 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 392 C C 1.254 176.277 174.990 0.055 0.000 1.288 392 C CA 0.576 59.571 59.018 -0.038 0.000 1.764 392 C CB -1.005 26.655 27.740 -0.133 0.000 1.974 392 C HN 0.653 nan 8.230 nan 0.000 0.498 393 E N 1.107 121.343 120.200 0.059 0.000 2.313 393 E HA 0.278 4.628 4.350 -0.000 0.000 0.276 393 E C 0.112 176.806 176.600 0.156 0.000 1.031 393 E CA 0.158 56.643 56.400 0.142 0.000 0.857 393 E CB 0.549 30.364 29.700 0.192 0.000 1.040 393 E HN 0.218 nan 8.360 nan 0.000 0.408 394 S N 2.063 117.869 115.700 0.177 0.000 2.576 394 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 394 S C 0.150 174.766 174.600 0.026 0.000 1.339 394 S CA -0.304 57.988 58.200 0.153 0.000 1.039 394 S CB 0.217 63.562 63.200 0.242 0.000 0.902 394 S HN 0.319 nan 8.310 nan 0.000 0.516 395 I N 1.836 122.334 120.570 -0.121 0.000 2.686 395 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 395 I C -0.834 175.012 176.117 -0.452 0.000 1.114 395 I CA -0.965 60.225 61.300 -0.184 0.000 1.038 395 I CB 2.113 40.091 38.000 -0.038 0.000 1.238 395 I HN 0.346 nan 8.210 nan 0.000 0.420 396 V N 0.729 120.392 119.914 -0.420 0.000 3.102 396 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 396 V C -1.363 174.585 176.094 -0.243 0.000 1.135 396 V CA -0.529 61.493 62.300 -0.463 0.000 1.022 396 V CB 2.289 33.757 31.823 -0.592 0.000 1.056 396 V HN 0.905 nan 8.190 nan 0.000 0.436 397 D N 0.703 120.984 120.400 -0.198 0.000 2.694 397 D HA 0.205 4.845 4.640 -0.000 0.000 0.260 397 D C -1.471 174.761 176.300 -0.114 0.000 1.250 397 D CA -0.505 53.417 54.000 -0.129 0.000 0.763 397 D CB 2.233 42.988 40.800 -0.075 0.000 1.311 397 D HN 0.618 nan 8.370 nan 0.000 0.420 398 Q N 0.963 120.714 119.800 -0.083 0.000 2.644 398 Q HA 0.309 4.649 4.340 -0.000 0.000 0.245 398 Q C -1.867 174.129 176.000 -0.007 0.000 1.064 398 Q CA -1.985 53.782 55.803 -0.060 0.000 0.860 398 Q CB 1.487 30.188 28.738 -0.061 0.000 1.145 398 Q HN 0.160 nan 8.270 nan 0.000 0.515 399 P HA -0.368 nan 4.420 nan 0.000 0.225 399 P C 0.951 178.378 177.300 0.212 0.000 1.154 399 P CA 2.356 65.517 63.100 0.103 0.000 0.933 399 P CB 0.192 31.885 31.700 -0.011 0.000 0.790 400 A N -1.727 121.167 122.820 0.124 0.000 1.971 400 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 400 A C 2.200 180.005 177.584 0.369 0.000 1.182 400 A CA 2.372 54.541 52.037 0.219 0.000 0.649 400 A CB -1.505 17.602 19.000 0.178 0.000 0.818 400 A HN 0.243 nan 8.150 nan 0.000 0.458 401 I N -3.244 117.443 120.570 0.195 0.000 2.962 401 I HA -0.010 4.160 4.170 -0.000 0.000 0.246 401 I C 2.322 178.489 176.117 0.083 0.000 1.091 401 I CA 0.817 62.166 61.300 0.080 0.000 1.469 401 I CB -0.346 37.495 38.000 -0.265 0.000 1.324 401 I HN 0.254 nan 8.210 nan 0.000 0.461 402 M N 1.435 121.049 119.600 0.024 0.000 2.153 402 M HA -0.260 4.220 4.480 -0.000 0.000 0.253 402 M C 1.358 177.670 176.300 0.019 0.000 1.081 402 M CA 2.095 57.400 55.300 0.008 0.000 1.076 402 M CB -0.556 32.044 32.600 0.000 0.000 1.350 402 M HN 0.362 nan 8.290 nan 0.000 0.401 403 S N -3.745 111.991 115.700 0.060 0.000 3.088 403 S HA 0.249 4.719 4.470 -0.000 0.000 0.249 403 S C 0.110 174.537 174.600 -0.289 0.000 0.877 403 S CA -0.628 57.505 58.200 -0.111 0.000 1.184 403 S CB -0.671 62.389 63.200 -0.233 0.000 1.170 403 S HN 0.481 nan 8.310 nan 0.000 0.603 404 Y N -0.872 119.487 120.300 0.098 0.000 2.729 404 Y HA 0.367 4.917 4.550 -0.000 0.000 0.266 404 Y C 1.161 177.166 175.900 0.176 0.000 1.064 404 Y CA -1.079 57.088 58.100 0.112 0.000 1.251 404 Y CB 0.147 38.670 38.460 0.104 0.000 1.379 404 Y HN 0.502 nan 8.280 nan 0.000 0.569 405 W N 2.982 124.344 121.300 0.104 0.000 2.424 405 W HA -0.187 4.473 4.660 -0.000 0.000 0.264 405 W C 1.153 177.700 176.519 0.048 0.000 1.229 405 W CA 1.985 59.370 57.345 0.066 0.000 1.208 405 W CB 0.226 29.707 29.460 0.034 0.000 1.127 405 W HN 0.339 nan 8.180 nan 0.000 0.588 406 D N 0.262 120.710 120.400 0.080 0.000 2.348 406 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 406 D C 0.883 177.147 176.300 -0.059 0.000 0.970 406 D CA 0.708 54.696 54.000 -0.020 0.000 0.889 406 D CB -0.504 40.298 40.800 0.003 0.000 0.912 406 D HN 0.143 nan 8.370 nan 0.000 0.524 407 L N 0.994 122.206 121.223 -0.019 0.000 2.358 407 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 407 L C 0.794 177.604 176.870 -0.100 0.000 1.032 407 L CA -0.967 53.871 54.840 -0.004 0.000 0.805 407 L CB 1.710 43.852 42.059 0.138 0.000 1.253 407 L HN -0.025 nan 8.230 nan 0.000 0.452 408 S N -0.363 115.290 115.700 -0.079 0.000 2.592 408 S HA 0.041 4.511 4.470 -0.000 0.000 0.271 408 S C 0.587 175.138 174.600 -0.082 0.000 1.326 408 S CA -0.521 57.612 58.200 -0.112 0.000 1.024 408 S CB 1.522 64.674 63.200 -0.081 0.000 0.921 408 S HN 0.663 nan 8.310 nan 0.000 0.527 409 Q N 2.212 121.956 119.800 -0.094 0.000 2.217 409 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 409 Q C 1.734 177.715 176.000 -0.032 0.000 0.988 409 Q CA 2.555 58.330 55.803 -0.047 0.000 0.878 409 Q CB -0.648 28.069 28.738 -0.035 0.000 0.909 409 Q HN 0.850 nan 8.270 nan 0.000 0.424 410 S N 0.352 116.025 115.700 -0.044 0.000 2.325 410 S HA -0.080 4.390 4.470 -0.000 0.000 0.214 410 S C 1.497 176.057 174.600 -0.067 0.000 1.031 410 S CA 0.832 59.004 58.200 -0.048 0.000 0.972 410 S CB -0.557 62.615 63.200 -0.046 0.000 0.908 410 S HN 0.416 nan 8.310 nan 0.000 0.453 411 D N 1.387 121.747 120.400 -0.067 0.000 2.228 411 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 411 D C 2.055 178.295 176.300 -0.100 0.000 0.988 411 D CA 0.765 54.709 54.000 -0.093 0.000 0.864 411 D CB -0.236 40.543 40.800 -0.035 0.000 0.928 411 D HN 0.314 nan 8.370 nan 0.000 0.469 412 R N 0.409 120.895 120.500 -0.023 0.000 2.073 412 R HA -0.060 4.279 4.340 -0.000 0.000 0.234 412 R C 2.250 178.522 176.300 -0.046 0.000 1.134 412 R CA 1.207 57.318 56.100 0.017 0.000 0.952 412 R CB -0.283 30.035 30.300 0.031 0.000 0.850 412 R HN 0.090 nan 8.270 nan 0.000 0.433 413 A N 1.273 124.057 122.820 -0.059 0.000 2.070 413 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 413 A C 1.977 179.495 177.584 -0.109 0.000 1.159 413 A CA 1.254 53.258 52.037 -0.055 0.000 0.656 413 A CB -0.379 18.596 19.000 -0.041 0.000 0.800 413 A HN 0.247 nan 8.150 nan 0.000 0.453 414 K N -1.621 118.637 120.400 -0.235 0.000 2.286 414 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 414 K C 0.462 176.818 176.600 -0.406 0.000 1.045 414 K CA 1.619 57.669 56.287 -0.393 0.000 0.935 414 K CB -0.197 31.918 32.500 -0.642 0.000 0.737 414 K HN 0.628 nan 8.250 nan 0.000 0.460 415 Y N -1.498 118.809 120.300 0.011 0.000 2.500 415 Y HA 0.284 4.834 4.550 -0.000 0.000 0.246 415 Y C 1.264 177.205 175.900 0.068 0.000 1.146 415 Y CA -0.076 58.043 58.100 0.031 0.000 1.230 415 Y CB 1.133 39.594 38.460 0.001 0.000 1.214 415 Y HN 0.199 nan 8.280 nan 0.000 0.526 416 G N 0.342 109.219 108.800 0.127 0.000 2.176 416 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 416 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 416 G C 0.015 175.023 174.900 0.180 0.000 0.979 416 G CA -0.059 45.116 45.100 0.124 0.000 0.641 416 G HN 0.113 nan 8.290 nan 0.000 0.530 417 I N 2.538 123.143 120.570 0.059 0.000 2.574 417 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 417 I C 0.907 177.014 176.117 -0.015 0.000 1.131 417 I CA 0.411 61.663 61.300 -0.080 0.000 1.352 417 I CB -0.431 37.334 38.000 -0.392 0.000 1.431 417 I HN 0.099 nan 8.210 nan 0.000 0.543 418 M N 4.804 124.424 119.600 0.033 0.000 2.409 418 M HA 0.215 4.695 4.480 -0.000 0.000 0.329 418 M C 0.972 177.304 176.300 0.053 0.000 1.180 418 M CA -0.478 54.852 55.300 0.050 0.000 1.053 418 M CB 0.971 33.615 32.600 0.074 0.000 1.586 418 M HN 0.306 nan 8.290 nan 0.000 0.461 419 D N 0.469 120.913 120.400 0.073 0.000 2.378 419 D HA -0.064 4.575 4.640 -0.000 0.000 0.222 419 D C 1.256 177.598 176.300 0.070 0.000 0.980 419 D CA 0.758 54.812 54.000 0.090 0.000 0.907 419 D CB -0.151 40.717 40.800 0.113 0.000 0.899 419 D HN 0.584 nan 8.370 nan 0.000 0.527 420 N N -0.158 118.582 118.700 0.068 0.000 2.197 420 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 420 N C 0.557 176.097 175.510 0.049 0.000 1.030 420 N CA -0.265 52.829 53.050 0.074 0.000 0.851 420 N CB 0.215 38.760 38.487 0.097 0.000 1.003 420 N HN 0.033 nan 8.380 nan 0.000 0.430 421 L N 2.244 123.490 121.223 0.038 0.000 2.593 421 L HA -0.019 4.321 4.340 -0.000 0.000 0.287 421 L C -0.863 175.925 176.870 -0.135 0.000 1.243 421 L CA 0.789 55.613 54.840 -0.027 0.000 0.890 421 L CB 0.467 42.503 42.059 -0.038 0.000 1.134 421 L HN -0.182 nan 8.230 nan 0.000 0.502 422 V N 6.377 126.105 119.914 -0.310 0.000 2.569 422 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 422 V C -0.099 175.735 176.094 -0.433 0.000 1.044 422 V CA -0.784 61.268 62.300 -0.414 0.000 0.874 422 V CB 1.849 33.310 31.823 -0.604 0.000 1.002 422 V HN 0.745 nan 8.190 nan 0.000 0.424 423 R N 3.544 123.906 120.500 -0.229 0.000 2.368 423 R HA 0.567 4.907 4.340 -0.000 0.000 0.302 423 R C -1.378 174.885 176.300 -0.062 0.000 1.002 423 R CA -0.436 55.589 56.100 -0.125 0.000 0.929 423 R CB 1.570 31.807 30.300 -0.104 0.000 1.073 423 R HN 0.543 nan 8.270 nan 0.000 0.464 424 F N 1.565 121.436 119.950 -0.132 0.000 2.577 424 F HA 0.171 4.698 4.527 -0.000 0.000 0.344 424 F C -0.301 175.300 175.800 -0.332 0.000 1.145 424 F CA -0.778 57.076 58.000 -0.243 0.000 0.996 424 F CB 1.809 40.629 39.000 -0.300 0.000 1.248 424 F HN 0.348 nan 8.300 nan 0.000 0.447 425 S N 6.853 122.568 115.700 0.025 0.000 2.473 425 S HA 0.369 4.839 4.470 -0.000 0.000 0.312 425 S C -0.420 174.356 174.600 0.294 0.000 1.087 425 S CA -0.400 57.911 58.200 0.185 0.000 1.077 425 S CB -0.716 62.603 63.200 0.197 0.000 1.065 425 S HN 0.345 nan 8.310 nan 0.000 0.510 426 F N 3.964 124.253 119.950 0.566 0.000 2.571 426 F HA 0.299 4.826 4.527 -0.000 0.000 0.384 426 F C 1.629 177.634 175.800 0.341 0.000 1.058 426 F CA 0.425 58.706 58.000 0.468 0.000 1.200 426 F CB -0.046 39.112 39.000 0.264 0.000 1.077 426 F HN 0.664 nan 8.300 nan 0.000 0.558 427 G N 2.002 111.077 108.800 0.458 0.000 2.481 427 G HA2 0.178 4.138 3.960 -0.000 0.000 0.251 427 G HA3 0.178 4.138 3.960 -0.000 0.000 0.251 427 G C 0.554 175.616 174.900 0.270 0.000 1.492 427 G CA -0.391 44.887 45.100 0.296 0.000 1.060 427 G HN 0.483 nan 8.290 nan 0.000 0.553 428 V N 0.056 120.079 119.914 0.181 0.000 3.578 428 V HA 0.185 4.305 4.120 -0.000 0.000 0.290 428 V C 0.720 176.888 176.094 0.124 0.000 1.376 428 V CA 0.251 62.636 62.300 0.143 0.000 1.083 428 V CB -0.529 31.347 31.823 0.088 0.000 0.911 428 V HN 0.619 nan 8.190 nan 0.000 0.433 429 E N 0.686 120.968 120.200 0.136 0.000 2.455 429 E HA 0.016 4.366 4.350 -0.000 0.000 0.259 429 E C 0.001 176.667 176.600 0.110 0.000 1.245 429 E CA 0.220 56.687 56.400 0.111 0.000 1.013 429 E CB 0.257 30.025 29.700 0.113 0.000 0.978 429 E HN 0.345 nan 8.360 nan 0.000 0.479 430 D N -0.484 119.970 120.400 0.089 0.000 2.389 430 D HA 0.007 4.647 4.640 -0.000 0.000 0.247 430 D C 0.189 176.554 176.300 0.108 0.000 1.128 430 D CA 0.035 54.095 54.000 0.100 0.000 0.884 430 D CB 0.362 41.208 40.800 0.077 0.000 1.194 430 D HN 0.381 nan 8.370 nan 0.000 0.441 431 F N 3.249 123.193 119.950 -0.009 0.000 2.027 431 F HA -0.317 4.210 4.527 -0.000 0.000 0.297 431 F C 1.850 177.630 175.800 -0.033 0.000 1.129 431 F CA 1.871 59.843 58.000 -0.046 0.000 1.195 431 F CB -0.052 38.905 39.000 -0.072 0.000 0.960 431 F HN 0.483 nan 8.300 nan 0.000 0.485 432 D N 0.321 120.762 120.400 0.068 0.000 2.154 432 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 432 D C 1.926 178.155 176.300 -0.118 0.000 1.003 432 D CA 1.978 55.953 54.000 -0.042 0.000 0.849 432 D CB -0.707 40.137 40.800 0.073 0.000 0.942 432 D HN 0.423 nan 8.370 nan 0.000 0.446 433 D N 0.427 120.799 120.400 -0.046 0.000 2.133 433 D HA -0.138 4.501 4.640 -0.000 0.000 0.192 433 D C 2.456 178.720 176.300 -0.060 0.000 1.001 433 D CA 0.626 54.607 54.000 -0.031 0.000 0.844 433 D CB -0.258 40.547 40.800 0.007 0.000 0.944 433 D HN 0.221 nan 8.370 nan 0.000 0.447 434 L N 0.736 121.899 121.223 -0.099 0.000 1.988 434 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 434 L C 2.598 179.356 176.870 -0.187 0.000 1.071 434 L CA 1.268 56.059 54.840 -0.082 0.000 0.744 434 L CB -0.459 41.564 42.059 -0.060 0.000 0.893 434 L HN -0.026 nan 8.230 nan 0.000 0.433 435 K N 0.571 120.690 120.400 -0.468 0.000 2.015 435 K HA -0.287 4.033 4.320 -0.000 0.000 0.216 435 K C 2.101 178.578 176.600 -0.204 0.000 1.052 435 K CA 1.907 57.914 56.287 -0.467 0.000 0.937 435 K CB -0.342 31.696 32.500 -0.770 0.000 0.719 435 K HN 0.252 nan 8.250 nan 0.000 0.446 436 A N 1.399 124.123 122.820 -0.160 0.000 1.903 436 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 436 A C 1.966 179.536 177.584 -0.023 0.000 1.191 436 A CA 2.398 54.396 52.037 -0.066 0.000 0.638 436 A CB -1.114 17.859 19.000 -0.046 0.000 0.823 436 A HN 0.695 nan 8.150 nan 0.000 0.451 437 D N -0.254 120.137 120.400 -0.015 0.000 2.092 437 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 437 D C 1.810 178.157 176.300 0.078 0.000 0.994 437 D CA 1.637 55.655 54.000 0.031 0.000 0.828 437 D CB -0.284 40.544 40.800 0.046 0.000 0.963 437 D HN 0.490 nan 8.370 nan 0.000 0.450 438 I N 0.142 120.765 120.570 0.089 0.000 2.091 438 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 438 I C 2.568 178.765 176.117 0.133 0.000 1.061 438 I CA 0.849 62.252 61.300 0.173 0.000 1.317 438 I CB -0.412 37.628 38.000 0.068 0.000 1.031 438 I HN 0.127 nan 8.210 nan 0.000 0.401 439 L N 0.268 121.509 121.223 0.030 0.000 1.971 439 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 439 L C 2.801 179.713 176.870 0.070 0.000 1.072 439 L CA 1.702 56.560 54.840 0.030 0.000 0.758 439 L CB -0.976 41.099 42.059 0.027 0.000 0.889 439 L HN 0.431 nan 8.230 nan 0.000 0.433 440 Q N 0.744 120.583 119.800 0.065 0.000 2.217 440 Q HA -0.263 4.077 4.340 -0.000 0.000 0.209 440 Q C 1.988 178.048 176.000 0.100 0.000 0.988 440 Q CA 2.238 58.082 55.803 0.068 0.000 0.878 440 Q CB -0.116 28.650 28.738 0.046 0.000 0.909 440 Q HN 0.542 nan 8.270 nan 0.000 0.424 441 A N 0.327 123.242 122.820 0.157 0.000 2.119 441 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 441 A C 2.039 179.799 177.584 0.294 0.000 1.152 441 A CA 0.318 52.502 52.037 0.246 0.000 0.708 441 A CB -0.199 18.989 19.000 0.313 0.000 0.805 441 A HN 0.403 nan 8.150 nan 0.000 0.460 442 L N -0.772 120.539 121.223 0.148 0.000 2.558 442 L HA 0.004 4.343 4.340 -0.000 0.000 0.225 442 L C 0.838 177.743 176.870 0.059 0.000 1.128 442 L CA 0.430 55.253 54.840 -0.028 0.000 0.868 442 L CB -0.102 41.770 42.059 -0.312 0.000 1.006 442 L HN 0.216 nan 8.230 nan 0.000 0.454 443 D N -1.275 119.179 120.400 0.091 0.000 2.354 443 D HA -0.037 4.603 4.640 -0.000 0.000 0.209 443 D C 1.857 178.199 176.300 0.071 0.000 1.015 443 D CA 0.407 54.456 54.000 0.082 0.000 0.867 443 D CB 0.306 41.148 40.800 0.070 0.000 0.933 443 D HN 0.085 nan 8.370 nan 0.000 0.520 444 S N -0.120 115.631 115.700 0.085 0.000 2.603 444 S HA 0.165 4.635 4.470 -0.000 0.000 0.220 444 S C 0.947 175.592 174.600 0.075 0.000 0.967 444 S CA 0.126 58.372 58.200 0.078 0.000 0.920 444 S CB 0.311 63.566 63.200 0.092 0.000 0.773 444 S HN 0.191 nan 8.310 nan 0.000 0.529 445 I N 0.000 120.613 120.570 0.071 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.336 61.300 0.060 0.000 1.566 445 I CB 0.000 38.034 38.000 0.056 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494