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_J 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 0.000 175.819 175.900 -0.135 0.000 1.272 50 Y CA 0.000 58.042 58.100 -0.097 0.000 1.940 50 Y CB 0.000 38.394 38.460 -0.110 0.000 1.050 51 A N 0.461 123.078 122.820 -0.339 0.000 2.344 51 A HA 0.609 4.929 4.320 -0.000 0.000 0.307 51 A C 0.846 178.182 177.584 -0.413 0.000 1.151 51 A CA 0.198 51.910 52.037 -0.541 0.000 0.842 51 A CB 0.813 19.246 19.000 -0.945 0.000 1.350 51 A HN 0.795 nan 8.150 nan 0.000 0.459 52 S N -0.040 115.436 115.700 -0.374 0.000 2.336 52 S HA -0.094 4.376 4.470 -0.000 0.000 0.216 52 S C 1.548 176.036 174.600 -0.186 0.000 1.032 52 S CA 1.585 59.669 58.200 -0.192 0.000 0.973 52 S CB -1.123 62.050 63.200 -0.045 0.000 0.888 52 S HN 1.288 nan 8.310 nan 0.000 0.455 53 F N 1.883 121.819 119.950 -0.023 0.000 2.549 53 F HA 0.375 4.902 4.527 -0.000 0.000 0.295 53 F C 0.265 176.061 175.800 -0.007 0.000 1.124 53 F CA -0.187 57.802 58.000 -0.020 0.000 1.482 53 F CB -0.890 38.089 39.000 -0.035 0.000 1.108 53 F HN 0.062 nan 8.300 nan 0.000 0.602 54 L N 1.383 122.425 121.223 -0.301 0.000 2.381 54 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 54 L C 0.190 177.006 176.870 -0.089 0.000 0.988 54 L CA -0.439 54.318 54.840 -0.139 0.000 0.824 54 L CB 1.682 43.627 42.059 -0.190 0.000 1.263 54 L HN 0.033 nan 8.230 nan 0.000 0.410 55 N N 0.196 118.877 118.700 -0.031 0.000 2.486 55 N HA -0.008 4.732 4.740 -0.000 0.000 0.242 55 N C 0.565 176.062 175.510 -0.021 0.000 1.083 55 N CA 0.048 53.083 53.050 -0.026 0.000 0.844 55 N CB 0.857 39.337 38.487 -0.012 0.000 1.527 55 N HN 0.547 nan 8.380 nan 0.000 0.462 56 S N 1.523 117.217 115.700 -0.011 0.000 2.549 56 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 56 S C 0.724 175.296 174.600 -0.047 0.000 1.321 56 S CA -0.249 57.942 58.200 -0.015 0.000 1.054 56 S CB 1.110 64.315 63.200 0.008 0.000 0.899 56 S HN -0.013 nan 8.310 nan 0.000 0.497 57 D N 4.392 124.758 120.400 -0.057 0.000 2.133 57 D HA -0.074 4.566 4.640 -0.000 0.000 0.192 57 D C 2.105 178.299 176.300 -0.176 0.000 1.001 57 D CA 1.975 55.919 54.000 -0.093 0.000 0.844 57 D CB -0.988 39.768 40.800 -0.073 0.000 0.944 57 D HN 0.796 nan 8.370 nan 0.000 0.447 58 G N 0.061 108.716 108.800 -0.242 0.000 2.529 58 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 58 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 58 G C 1.854 176.458 174.900 -0.493 0.000 1.177 58 G CA 1.518 46.192 45.100 -0.710 0.000 0.773 58 G HN 0.285 nan 8.290 nan 0.000 0.573 59 S N -0.130 115.464 115.700 -0.177 0.000 2.402 59 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 59 S C 2.472 177.079 174.600 0.010 0.000 1.030 59 S CA 1.239 59.437 58.200 -0.004 0.000 1.003 59 S CB -0.239 62.992 63.200 0.052 0.000 0.813 59 S HN 0.225 nan 8.310 nan 0.000 0.477 60 V N 1.875 121.739 119.914 -0.083 0.000 2.244 60 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 60 V C 2.603 178.600 176.094 -0.162 0.000 1.042 60 V CA 1.576 63.804 62.300 -0.119 0.000 1.006 60 V CB -1.270 30.467 31.823 -0.143 0.000 0.641 60 V HN 0.537 nan 8.190 nan 0.000 0.446 61 A N -0.802 121.903 122.820 -0.192 0.000 2.194 61 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 61 A C 2.083 179.568 177.584 -0.166 0.000 1.162 61 A CA 1.865 53.792 52.037 -0.183 0.000 0.674 61 A CB -0.565 18.320 19.000 -0.191 0.000 0.789 61 A HN 0.592 nan 8.150 nan 0.000 0.470 62 I N -3.119 117.357 120.570 -0.157 0.000 2.947 62 I HA 0.011 4.181 4.170 -0.000 0.000 0.263 62 I C 1.772 177.722 176.117 -0.278 0.000 1.130 62 I CA 0.713 61.899 61.300 -0.189 0.000 1.448 62 I CB 0.023 37.937 38.000 -0.142 0.000 1.222 62 I HN 0.317 nan 8.210 nan 0.000 0.453 63 H N 0.413 119.455 119.070 -0.048 0.000 2.586 63 H HA 0.406 4.962 4.556 -0.000 0.000 0.273 63 H C 0.764 176.036 175.328 -0.093 0.000 0.997 63 H CA -0.060 55.992 56.048 0.005 0.000 1.177 63 H CB 0.254 30.092 29.762 0.127 0.000 1.471 63 H HN 0.159 nan 8.280 nan 0.000 0.538 64 A N 1.054 123.745 122.820 -0.215 0.000 2.545 64 A HA 0.387 4.707 4.320 -0.000 0.000 0.253 64 A C 1.501 178.870 177.584 -0.358 0.000 1.074 64 A CA 0.713 52.374 52.037 -0.626 0.000 0.760 64 A CB -0.860 17.824 19.000 -0.527 0.000 1.005 64 A HN 0.682 nan 8.150 nan 0.000 0.506 65 G N 1.900 110.517 108.800 -0.306 0.000 2.176 65 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 65 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 65 G C 0.235 175.185 174.900 0.084 0.000 1.024 65 G CA 0.985 46.094 45.100 0.016 0.000 0.755 65 G HN 0.875 nan 8.290 nan 0.000 0.507 66 E N -2.063 118.224 120.200 0.145 0.000 3.935 66 E HA 0.177 4.527 4.350 -0.000 0.000 0.244 66 E C 2.052 178.777 176.600 0.209 0.000 1.295 66 E CA -0.108 56.376 56.400 0.138 0.000 1.728 66 E CB -0.051 29.692 29.700 0.071 0.000 1.750 66 E HN 0.071 nan 8.360 nan 0.000 0.721 67 R N 1.718 122.396 120.500 0.297 0.000 2.189 67 R HA -0.203 4.137 4.340 -0.000 0.000 0.252 67 R C 2.000 178.445 176.300 0.241 0.000 1.134 67 R CA 1.839 58.141 56.100 0.337 0.000 0.954 67 R CB -0.905 29.661 30.300 0.443 0.000 0.890 67 R HN 0.211 nan 8.270 nan 0.000 0.443 68 L N -2.243 119.140 121.223 0.266 0.000 1.971 68 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 68 L C 1.439 178.383 176.870 0.123 0.000 1.083 68 L CA 1.208 56.147 54.840 0.166 0.000 0.753 68 L CB -0.584 41.538 42.059 0.104 0.000 0.893 68 L HN 0.440 nan 8.230 nan 0.000 0.436 69 G N -2.140 106.741 108.800 0.134 0.000 2.725 69 G HA2 0.526 4.486 3.960 -0.000 0.000 0.288 69 G HA3 0.526 4.486 3.960 -0.000 0.000 0.288 69 G C -0.289 174.676 174.900 0.108 0.000 1.399 69 G CA -0.471 44.689 45.100 0.100 0.000 0.859 69 G HN 0.005 nan 8.290 nan 0.000 0.479 70 R N -1.166 119.386 120.500 0.086 0.000 2.555 70 R HA 0.263 4.603 4.340 -0.000 0.000 0.312 70 R C 1.419 177.767 176.300 0.081 0.000 0.938 70 R CA 0.686 56.837 56.100 0.086 0.000 1.112 70 R CB 0.879 31.227 30.300 0.080 0.000 1.535 70 R HN 1.327 nan 8.270 nan 0.000 0.525 71 G N 1.490 110.331 108.800 0.068 0.000 2.180 71 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 71 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 71 G C 0.395 175.335 174.900 0.067 0.000 0.989 71 G CA 0.595 45.731 45.100 0.060 0.000 0.692 71 G HN 0.374 nan 8.290 nan 0.000 0.526 72 I N 0.797 121.405 120.570 0.064 0.000 4.160 72 I HA 0.158 4.328 4.170 -0.000 0.000 0.325 72 I C 1.097 177.242 176.117 0.046 0.000 1.455 72 I CA 0.325 61.660 61.300 0.058 0.000 1.142 72 I CB 0.480 38.516 38.000 0.061 0.000 1.262 72 I HN 0.270 nan 8.210 nan 0.000 0.483 73 V N 2.407 122.348 119.914 0.044 0.000 4.492 73 V HA -0.239 3.881 4.120 -0.000 0.000 0.478 73 V C 0.059 176.173 176.094 0.034 0.000 0.803 73 V CA 1.299 63.621 62.300 0.038 0.000 1.847 73 V CB -2.161 29.681 31.823 0.032 0.000 2.145 73 V HN 0.714 nan 8.190 nan 0.000 0.499 74 T N 0.488 115.063 114.554 0.035 0.000 2.977 74 T HA 0.518 4.868 4.350 -0.000 0.000 0.345 74 T C -0.229 174.490 174.700 0.031 0.000 1.562 74 T CA -0.266 61.852 62.100 0.030 0.000 1.090 74 T CB 1.745 70.631 68.868 0.029 0.000 1.383 74 T HN 0.732 nan 8.240 nan 0.000 0.484 75 D N 0.314 120.729 120.400 0.026 0.000 2.325 75 D HA 0.388 5.028 4.640 -0.000 0.000 0.234 75 D C 0.772 177.088 176.300 0.028 0.000 1.122 75 D CA -0.368 53.647 54.000 0.026 0.000 0.850 75 D CB -0.325 40.487 40.800 0.019 0.000 0.921 75 D HN 0.855 nan 8.370 nan 0.000 0.513 76 A N 0.103 122.942 122.820 0.031 0.000 2.327 76 A HA 0.447 4.767 4.320 -0.000 0.000 0.283 76 A C 1.106 178.717 177.584 0.045 0.000 1.127 76 A CA -0.641 51.415 52.037 0.033 0.000 0.810 76 A CB 0.424 19.441 19.000 0.028 0.000 1.066 76 A HN 0.102 nan 8.150 nan 0.000 0.492 77 I N 0.981 121.578 120.570 0.046 0.000 2.233 77 I HA -0.100 4.069 4.170 -0.000 0.000 0.243 77 I C 1.947 178.099 176.117 0.058 0.000 1.093 77 I CA 1.857 63.189 61.300 0.054 0.000 1.380 77 I CB -0.261 37.768 38.000 0.049 0.000 1.067 77 I HN 0.827 nan 8.210 nan 0.000 0.413 78 T N -2.062 112.533 114.554 0.069 0.000 2.788 78 T HA 0.194 4.544 4.350 -0.000 0.000 0.280 78 T C 0.324 175.094 174.700 0.116 0.000 0.984 78 T CA -0.598 61.565 62.100 0.105 0.000 0.972 78 T CB 0.860 69.833 68.868 0.176 0.000 1.039 78 T HN -0.027 nan 8.240 nan 0.000 0.530 79 T N 3.888 118.546 114.554 0.174 0.000 2.749 79 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 79 T C -2.245 172.540 174.700 0.142 0.000 0.936 79 T CA -0.836 61.354 62.100 0.150 0.000 1.060 79 T CB 0.713 69.670 68.868 0.148 0.000 0.904 79 T HN 0.577 nan 8.240 nan 0.000 0.500 80 P HA 0.163 nan 4.420 nan 0.000 0.271 80 P C -0.681 176.594 177.300 -0.041 0.000 1.216 80 P CA -0.349 62.738 63.100 -0.022 0.000 0.771 80 P CB 0.580 32.273 31.700 -0.012 0.000 0.864 81 V N 4.622 124.457 119.914 -0.132 0.000 2.372 81 V HA 0.051 4.171 4.120 -0.000 0.000 0.261 81 V C 0.669 176.705 176.094 -0.095 0.000 1.055 81 V CA -0.420 61.805 62.300 -0.124 0.000 0.930 81 V CB 0.890 32.578 31.823 -0.226 0.000 1.031 81 V HN 0.269 nan 8.190 nan 0.000 0.479 82 V N 5.593 125.465 119.914 -0.071 0.000 2.368 82 V HA 0.253 4.373 4.120 -0.000 0.000 0.266 82 V C 0.634 176.663 176.094 -0.107 0.000 1.045 82 V CA -0.398 61.854 62.300 -0.081 0.000 0.899 82 V CB 0.840 32.624 31.823 -0.066 0.000 1.006 82 V HN 0.802 nan 8.190 nan 0.000 0.470 83 N N 3.392 122.021 118.700 -0.118 0.000 3.234 83 N HA 0.198 4.938 4.740 -0.000 0.000 0.272 83 N C -0.167 175.238 175.510 -0.175 0.000 1.254 83 N CA 0.095 53.066 53.050 -0.133 0.000 1.087 83 N CB 1.314 39.734 38.487 -0.112 0.000 1.356 83 N HN 0.647 nan 8.380 nan 0.000 0.511 84 T N -0.938 113.468 114.554 -0.247 0.000 2.887 84 T HA 0.238 4.588 4.350 -0.000 0.000 0.288 84 T C 1.207 175.649 174.700 -0.430 0.000 1.021 84 T CA -0.496 61.391 62.100 -0.356 0.000 1.000 84 T CB 1.084 69.644 68.868 -0.513 0.000 1.034 84 T HN 0.273 nan 8.240 nan 0.000 0.467 85 S N 2.255 117.702 115.700 -0.421 0.000 2.524 85 S HA 0.614 5.084 4.470 -0.000 0.000 0.216 85 S C 0.578 174.752 174.600 -0.709 0.000 0.987 85 S CA 0.314 58.232 58.200 -0.471 0.000 0.909 85 S CB 0.002 63.009 63.200 -0.320 0.000 0.781 85 S HN 1.065 nan 8.310 nan 0.000 0.521 86 A N -0.224 122.181 122.820 -0.690 0.000 2.564 86 A HA 0.702 5.022 4.320 -0.000 0.000 0.291 86 A C -2.220 174.907 177.584 -0.762 0.000 1.102 86 A CA -0.918 50.745 52.037 -0.623 0.000 0.660 86 A CB 0.428 19.268 19.000 -0.268 0.000 1.283 86 A HN 0.350 nan 8.150 nan 0.000 0.430 87 Y N -0.161 120.076 120.300 -0.106 0.000 2.391 87 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 87 Y C 0.006 175.776 175.900 -0.217 0.000 0.965 87 Y CA -0.755 57.241 58.100 -0.174 0.000 1.067 87 Y CB 1.471 39.759 38.460 -0.287 0.000 1.199 87 Y HN 0.774 nan 8.280 nan 0.000 0.450 88 F N 0.414 120.278 119.950 -0.144 0.000 2.364 88 F HA 0.890 5.417 4.527 -0.000 0.000 0.316 88 F C -1.403 174.172 175.800 -0.375 0.000 1.133 88 F CA -1.489 56.453 58.000 -0.095 0.000 1.051 88 F CB 0.736 39.733 39.000 -0.005 0.000 1.342 88 F HN 0.166 nan 8.300 nan 0.000 0.507 89 F N 0.278 120.290 119.950 0.103 0.000 2.563 89 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 89 F C 0.940 176.871 175.800 0.219 0.000 1.076 89 F CA -0.988 57.008 58.000 -0.007 0.000 0.921 89 F CB 1.475 40.493 39.000 0.030 0.000 1.209 89 F HN 0.462 nan 8.300 nan 0.000 0.462 90 N N 1.189 120.065 118.700 0.292 0.000 2.188 90 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 90 N C -0.342 175.300 175.510 0.221 0.000 1.018 90 N CA 1.113 54.332 53.050 0.282 0.000 0.858 90 N CB 0.097 38.695 38.487 0.185 0.000 0.989 90 N HN 0.634 nan 8.380 nan 0.000 0.426 91 K N -2.372 118.149 120.400 0.202 0.000 2.568 91 K HA 0.357 4.677 4.320 -0.000 0.000 0.273 91 K C 0.369 177.036 176.600 0.111 0.000 0.951 91 K CA -0.622 55.748 56.287 0.138 0.000 0.854 91 K CB 0.775 33.335 32.500 0.099 0.000 1.424 91 K HN -0.314 nan 8.250 nan 0.000 0.427 92 T N -0.295 114.298 114.554 0.064 0.000 2.685 92 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 92 T C 1.970 176.677 174.700 0.013 0.000 1.034 92 T CA 2.347 64.455 62.100 0.014 0.000 1.149 92 T CB -0.619 68.254 68.868 0.008 0.000 0.860 92 T HN 0.777 nan 8.240 nan 0.000 0.449 93 S N 1.885 117.607 115.700 0.036 0.000 2.380 93 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 93 S C 1.946 176.580 174.600 0.056 0.000 1.043 93 S CA 1.717 59.939 58.200 0.038 0.000 1.038 93 S CB -0.552 62.673 63.200 0.042 0.000 0.872 93 S HN 0.662 nan 8.310 nan 0.000 0.456 94 E N 0.588 120.843 120.200 0.091 0.000 2.047 94 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 94 E C 2.126 178.828 176.600 0.171 0.000 0.987 94 E CA 1.139 57.629 56.400 0.149 0.000 0.799 94 E CB -0.349 29.473 29.700 0.202 0.000 0.752 94 E HN 0.492 nan 8.360 nan 0.000 0.449 95 L N 1.367 122.610 121.223 0.033 0.000 2.081 95 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 95 L C 1.973 178.807 176.870 -0.059 0.000 1.080 95 L CA 1.576 56.230 54.840 -0.311 0.000 0.754 95 L CB -0.329 41.345 42.059 -0.642 0.000 0.893 95 L HN 0.134 nan 8.230 nan 0.000 0.433 96 I N -0.557 119.998 120.570 -0.025 0.000 2.142 96 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 96 I C 2.137 178.266 176.117 0.021 0.000 1.078 96 I CA 1.454 62.747 61.300 -0.011 0.000 1.343 96 I CB -0.450 37.545 38.000 -0.009 0.000 1.046 96 I HN 0.280 nan 8.210 nan 0.000 0.405 97 D N 0.577 121.013 120.400 0.061 0.000 2.126 97 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 97 D C 1.892 178.247 176.300 0.092 0.000 1.001 97 D CA 1.527 55.569 54.000 0.071 0.000 0.841 97 D CB -0.494 40.363 40.800 0.096 0.000 0.949 97 D HN 0.301 nan 8.370 nan 0.000 0.446 98 F N 1.740 121.720 119.950 0.049 0.000 2.095 98 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 98 F C 1.941 177.761 175.800 0.034 0.000 1.104 98 F CA 1.381 59.425 58.000 0.073 0.000 1.232 98 F CB -0.057 39.072 39.000 0.214 0.000 0.987 98 F HN -0.232 nan 8.300 nan 0.000 0.475 99 K N 0.587 120.841 120.400 -0.243 0.000 2.209 99 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 99 K C 1.602 178.041 176.600 -0.269 0.000 1.048 99 K CA 1.283 57.359 56.287 -0.353 0.000 0.940 99 K CB -0.418 32.013 32.500 -0.116 0.000 0.729 99 K HN 0.504 nan 8.250 nan 0.000 0.451 100 E N 0.670 120.772 120.200 -0.163 0.000 2.465 100 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 100 E C -0.482 176.045 176.600 -0.121 0.000 1.053 100 E CA -0.076 56.255 56.400 -0.114 0.000 0.869 100 E CB 0.233 29.898 29.700 -0.058 0.000 0.977 100 E HN -0.040 nan 8.360 nan 0.000 0.483 101 K N 0.259 120.546 120.400 -0.188 0.000 3.239 101 K HA -0.197 4.123 4.320 -0.000 0.000 0.270 101 K C 0.482 177.047 176.600 -0.060 0.000 1.049 101 K CA 0.339 56.536 56.287 -0.150 0.000 0.769 101 K CB -1.205 31.217 32.500 -0.130 0.000 1.305 101 K HN 0.104 nan 8.250 nan 0.000 0.469 102 R N -0.902 119.588 120.500 -0.017 0.000 2.487 102 R HA 0.205 4.545 4.340 -0.000 0.000 0.272 102 R C 0.581 176.913 176.300 0.053 0.000 0.928 102 R CA -0.171 55.938 56.100 0.015 0.000 1.077 102 R CB 0.776 31.086 30.300 0.017 0.000 1.265 102 R HN 0.215 nan 8.270 nan 0.000 0.537 103 R N -0.167 120.399 120.500 0.109 0.000 2.888 103 R HA 0.626 4.966 4.340 -0.000 0.000 0.264 103 R C -1.795 174.627 176.300 0.203 0.000 1.045 103 R CA -0.527 55.661 56.100 0.147 0.000 0.962 103 R CB 2.005 32.423 30.300 0.198 0.000 1.210 103 R HN 0.020 nan 8.270 nan 0.000 0.479 104 A N 1.124 124.003 122.820 0.098 0.000 2.318 104 A HA 0.686 5.006 4.320 -0.000 0.000 0.324 104 A C -1.020 176.473 177.584 -0.150 0.000 1.170 104 A CA -0.353 51.693 52.037 0.016 0.000 0.810 104 A CB 1.546 20.497 19.000 -0.080 0.000 1.198 104 A HN 0.560 nan 8.150 nan 0.000 0.484 105 S N 0.536 116.068 115.700 -0.282 0.000 2.586 105 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 105 S C -0.478 173.762 174.600 -0.600 0.000 1.131 105 S CA -0.516 57.314 58.200 -0.615 0.000 0.848 105 S CB 0.222 62.894 63.200 -0.880 0.000 1.091 105 S HN 0.560 nan 8.310 nan 0.000 0.453 106 F N 1.786 121.412 119.950 -0.539 0.000 2.569 106 F HA 0.310 4.837 4.527 -0.000 0.000 0.295 106 F C 1.981 177.754 175.800 -0.045 0.000 1.115 106 F CA 0.792 58.606 58.000 -0.310 0.000 1.450 106 F CB 0.022 38.647 39.000 -0.626 0.000 1.107 106 F HN 0.916 nan 8.300 nan 0.000 0.563 107 E N -0.780 119.405 120.200 -0.025 0.000 4.234 107 E HA -0.386 3.964 4.350 -0.000 0.000 0.187 107 E C -0.346 176.521 176.600 0.445 0.000 1.237 107 E CA 1.647 58.192 56.400 0.242 0.000 2.362 107 E CB -1.177 28.856 29.700 0.555 0.000 1.813 107 E HN 0.363 nan 8.360 nan 0.000 0.402 108 Y N -0.502 119.903 120.300 0.174 0.000 2.536 108 Y HA 0.534 5.084 4.550 -0.000 0.000 0.347 108 Y C 1.000 176.909 175.900 0.015 0.000 1.000 108 Y CA 0.224 58.249 58.100 -0.124 0.000 1.051 108 Y CB 1.936 39.903 38.460 -0.821 0.000 1.259 108 Y HN 0.154 nan 8.280 nan 0.000 0.468 109 G N 2.478 111.004 108.800 -0.456 0.000 2.462 109 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 109 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 109 G C 1.434 176.310 174.900 -0.041 0.000 1.121 109 G CA 0.725 45.701 45.100 -0.208 0.000 0.758 109 G HN 0.639 nan 8.290 nan 0.000 0.559 110 R N -0.886 119.605 120.500 -0.016 0.000 2.236 110 R HA 0.014 4.354 4.340 -0.000 0.000 0.208 110 R C 1.042 177.528 176.300 0.310 0.000 1.036 110 R CA 0.459 56.639 56.100 0.134 0.000 1.001 110 R CB -0.062 30.334 30.300 0.159 0.000 0.896 110 R HN 0.440 nan 8.270 nan 0.000 0.464 111 Y N -0.823 119.567 120.300 0.151 0.000 2.461 111 Y HA 0.412 4.962 4.550 -0.000 0.000 0.277 111 Y C 0.965 177.089 175.900 0.372 0.000 1.182 111 Y CA -0.032 58.059 58.100 -0.015 0.000 1.276 111 Y CB 0.419 38.782 38.460 -0.163 0.000 1.087 111 Y HN 0.179 nan 8.280 nan 0.000 0.519 112 G N 0.186 109.263 108.800 0.461 0.000 2.369 112 G HA2 0.152 4.112 3.960 -0.000 0.000 0.307 112 G HA3 0.152 4.112 3.960 -0.000 0.000 0.307 112 G C -1.866 173.033 174.900 -0.002 0.000 1.327 112 G CA -0.964 44.392 45.100 0.428 0.000 0.963 112 G HN 0.117 nan 8.290 nan 0.000 0.590 113 N N 0.038 118.561 118.700 -0.296 0.000 2.635 113 N HA 0.356 5.096 4.740 -0.000 0.000 0.260 113 N C -2.147 173.072 175.510 -0.486 0.000 1.078 113 N CA -0.864 51.828 53.050 -0.597 0.000 1.012 113 N CB 2.813 41.197 38.487 -0.171 0.000 1.677 113 N HN 0.184 nan 8.380 nan 0.000 0.514 114 P HA -0.119 nan 4.420 nan 0.000 0.216 114 P C 1.275 178.577 177.300 0.003 0.000 1.153 114 P CA 1.576 64.627 63.100 -0.082 0.000 0.858 114 P CB 0.220 31.896 31.700 -0.040 0.000 0.789 115 T N -1.007 113.529 114.554 -0.031 0.000 2.867 115 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 115 T C 1.744 176.465 174.700 0.034 0.000 1.057 115 T CA 1.917 64.030 62.100 0.021 0.000 1.136 115 T CB -0.664 68.215 68.868 0.018 0.000 0.874 115 T HN 0.174 nan 8.240 nan 0.000 0.466 116 T N 1.737 116.301 114.554 0.017 0.000 2.809 116 T HA -0.065 4.285 4.350 -0.000 0.000 0.260 116 T C 2.153 176.889 174.700 0.060 0.000 1.039 116 T CA 1.402 63.524 62.100 0.037 0.000 1.141 116 T CB -0.556 68.339 68.868 0.044 0.000 0.869 116 T HN 0.427 nan 8.240 nan 0.000 0.437 117 V N 1.124 121.101 119.914 0.105 0.000 2.439 117 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 117 V C 2.298 178.438 176.094 0.077 0.000 1.074 117 V CA 1.580 63.956 62.300 0.127 0.000 1.076 117 V CB -1.642 30.308 31.823 0.211 0.000 0.664 117 V HN 0.319 nan 8.190 nan 0.000 0.461 118 V N 0.419 120.371 119.914 0.064 0.000 2.214 118 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 118 V C 2.563 178.658 176.094 0.002 0.000 1.047 118 V CA 2.446 64.768 62.300 0.037 0.000 0.998 118 V CB -0.991 30.854 31.823 0.036 0.000 0.633 118 V HN 0.604 nan 8.190 nan 0.000 0.446 119 L N 0.144 121.364 121.223 -0.006 0.000 2.137 119 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 119 L C 2.272 179.126 176.870 -0.026 0.000 1.085 119 L CA 2.033 56.855 54.840 -0.031 0.000 0.760 119 L CB -0.845 41.197 42.059 -0.029 0.000 0.893 119 L HN 0.429 nan 8.230 nan 0.000 0.434 120 E N -0.549 119.651 120.200 0.000 0.000 2.017 120 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 120 E C 2.054 178.649 176.600 -0.008 0.000 0.997 120 E CA 1.611 58.013 56.400 0.004 0.000 0.804 120 E CB -0.125 29.595 29.700 0.033 0.000 0.757 120 E HN 0.629 nan 8.360 nan 0.000 0.448 121 E N 0.636 120.837 120.200 0.001 0.000 2.085 121 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 121 E C 2.105 178.665 176.600 -0.068 0.000 0.994 121 E CA 0.833 57.227 56.400 -0.010 0.000 0.801 121 E CB -0.069 29.642 29.700 0.018 0.000 0.743 121 E HN 0.113 nan 8.360 nan 0.000 0.453 122 K N 0.919 121.267 120.400 -0.088 0.000 1.987 122 K HA -0.188 4.132 4.320 -0.000 0.000 0.216 122 K C 2.205 178.730 176.600 -0.125 0.000 1.051 122 K CA 1.440 57.642 56.287 -0.142 0.000 0.942 122 K CB -0.197 32.230 32.500 -0.122 0.000 0.722 122 K HN 0.058 nan 8.250 nan 0.000 0.444 123 I N 0.661 121.179 120.570 -0.088 0.000 2.208 123 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 123 I C 2.352 178.434 176.117 -0.057 0.000 1.097 123 I CA 1.070 62.324 61.300 -0.076 0.000 1.363 123 I CB -0.264 37.704 38.000 -0.054 0.000 1.051 123 I HN 0.201 nan 8.210 nan 0.000 0.413 124 S N 0.643 116.317 115.700 -0.042 0.000 2.365 124 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 124 S C 2.235 176.814 174.600 -0.035 0.000 1.039 124 S CA 1.675 59.861 58.200 -0.023 0.000 1.033 124 S CB -0.423 62.771 63.200 -0.010 0.000 0.887 124 S HN 0.586 nan 8.310 nan 0.000 0.447 125 A N 1.348 124.125 122.820 -0.072 0.000 1.858 125 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 125 A C 2.146 179.682 177.584 -0.080 0.000 1.190 125 A CA 1.224 53.209 52.037 -0.088 0.000 0.617 125 A CB -0.847 18.021 19.000 -0.218 0.000 0.827 125 A HN 0.437 nan 8.150 nan 0.000 0.443 126 L N -0.489 120.674 121.223 -0.100 0.000 1.971 126 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 126 L C 2.483 179.323 176.870 -0.051 0.000 1.072 126 L CA 1.791 56.578 54.840 -0.088 0.000 0.758 126 L CB -0.646 41.350 42.059 -0.105 0.000 0.889 126 L HN 0.415 nan 8.230 nan 0.000 0.433 127 E N 0.047 120.228 120.200 -0.031 0.000 2.472 127 E HA -0.063 4.287 4.350 -0.000 0.000 0.200 127 E C 1.132 177.734 176.600 0.004 0.000 1.046 127 E CA 0.733 57.137 56.400 0.007 0.000 0.871 127 E CB -0.256 29.472 29.700 0.046 0.000 0.806 127 E HN 0.589 nan 8.360 nan 0.000 0.533 128 G N 1.371 110.165 108.800 -0.010 0.000 2.338 128 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.296 128 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.296 128 G C 0.264 175.167 174.900 0.006 0.000 1.040 128 G CA 0.486 45.584 45.100 -0.003 0.000 1.004 128 G HN 0.477 nan 8.290 nan 0.000 0.509 129 A N -1.094 121.731 122.820 0.007 0.000 2.282 129 A HA 0.875 5.195 4.320 -0.000 0.000 0.324 129 A C 1.012 178.602 177.584 0.011 0.000 1.119 129 A CA 0.503 52.546 52.037 0.011 0.000 0.880 129 A CB 0.901 19.910 19.000 0.015 0.000 1.294 129 A HN 0.356 nan 8.150 nan 0.000 0.493 130 E N -0.673 119.534 120.200 0.011 0.000 2.112 130 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 130 E C 0.422 177.029 176.600 0.011 0.000 0.979 130 E CA 1.141 57.547 56.400 0.010 0.000 0.814 130 E CB 0.146 29.850 29.700 0.007 0.000 0.762 130 E HN 0.652 nan 8.360 nan 0.000 0.460 131 S N -1.393 114.312 115.700 0.009 0.000 2.567 131 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 131 S C -1.081 173.521 174.600 0.003 0.000 1.152 131 S CA -0.884 57.321 58.200 0.008 0.000 0.835 131 S CB 1.979 65.182 63.200 0.006 0.000 1.115 131 S HN -0.041 nan 8.310 nan 0.000 0.459 132 T N 2.389 116.944 114.554 0.001 0.000 2.906 132 T HA 0.730 5.080 4.350 -0.000 0.000 0.295 132 T C -1.454 173.236 174.700 -0.017 0.000 1.061 132 T CA -0.493 61.605 62.100 -0.005 0.000 1.000 132 T CB 1.442 70.309 68.868 -0.002 0.000 1.103 132 T HN 0.780 nan 8.240 nan 0.000 0.486 133 L N 2.032 123.231 121.223 -0.040 0.000 2.370 133 L HA 0.810 5.150 4.340 -0.000 0.000 0.266 133 L C -1.939 174.873 176.870 -0.096 0.000 1.002 133 L CA -0.719 54.072 54.840 -0.082 0.000 0.818 133 L CB 1.548 43.526 42.059 -0.135 0.000 1.325 133 L HN 0.590 nan 8.230 nan 0.000 0.418 134 L N 4.615 125.770 121.223 -0.114 0.000 2.343 134 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 134 L C -0.276 176.513 176.870 -0.134 0.000 0.996 134 L CA -0.115 54.670 54.840 -0.091 0.000 0.831 134 L CB 1.789 43.829 42.059 -0.032 0.000 1.232 134 L HN 0.729 nan 8.230 nan 0.000 0.413 135 M N 1.294 120.823 119.600 -0.119 0.000 2.474 135 M HA 0.489 4.969 4.480 -0.000 0.000 0.238 135 M C 1.117 177.419 176.300 0.004 0.000 1.111 135 M CA 0.198 55.460 55.300 -0.064 0.000 1.025 135 M CB 0.866 33.424 32.600 -0.070 0.000 1.348 135 M HN 0.552 nan 8.290 nan 0.000 0.579 136 A N -0.533 122.307 122.820 0.033 0.000 2.238 136 A HA 0.437 4.757 4.320 -0.000 0.000 0.210 136 A C 0.199 177.770 177.584 -0.022 0.000 1.179 136 A CA 0.833 52.879 52.037 0.015 0.000 0.827 136 A CB -0.294 18.724 19.000 0.031 0.000 0.856 136 A HN 0.738 nan 8.150 nan 0.000 0.488 137 S N -3.787 111.889 115.700 -0.040 0.000 2.678 137 S HA 0.416 4.886 4.470 -0.000 0.000 0.290 137 S C 0.890 175.436 174.600 -0.090 0.000 1.047 137 S CA 0.331 58.490 58.200 -0.069 0.000 0.851 137 S CB 0.292 63.453 63.200 -0.065 0.000 1.058 137 S HN 1.009 nan 8.310 nan 0.000 0.451 138 G N 2.414 111.144 108.800 -0.117 0.000 2.574 138 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 138 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 138 G C 1.386 176.203 174.900 -0.138 0.000 1.173 138 G CA 1.685 46.705 45.100 -0.133 0.000 0.772 138 G HN 0.659 nan 8.290 nan 0.000 0.585 139 M N 0.268 119.786 119.600 -0.138 0.000 2.151 139 M HA -0.154 4.326 4.480 -0.000 0.000 0.256 139 M C 2.730 178.922 176.300 -0.181 0.000 1.072 139 M CA 1.190 56.408 55.300 -0.137 0.000 1.090 139 M CB -1.722 30.828 32.600 -0.083 0.000 1.294 139 M HN 0.407 nan 8.290 nan 0.000 0.415 140 C N -0.132 119.089 119.300 -0.132 0.000 2.359 140 C HA -0.250 4.210 4.460 -0.000 0.000 0.277 140 C C 2.841 177.748 174.990 -0.140 0.000 1.192 140 C CA 1.855 60.803 59.018 -0.116 0.000 1.759 140 C CB -1.447 26.265 27.740 -0.046 0.000 2.038 140 C HN 0.670 nan 8.230 nan 0.000 0.448 141 A N 0.880 123.628 122.820 -0.120 0.000 1.863 141 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 141 A C 2.328 179.815 177.584 -0.162 0.000 1.233 141 A CA 3.948 55.910 52.037 -0.124 0.000 0.655 141 A CB -1.539 17.399 19.000 -0.102 0.000 0.839 141 A HN 0.927 nan 8.150 nan 0.000 0.454 142 S N -1.144 114.445 115.700 -0.185 0.000 2.369 142 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 142 S C 1.961 176.335 174.600 -0.376 0.000 1.043 142 S CA 2.129 60.167 58.200 -0.271 0.000 1.074 142 S CB -1.500 61.555 63.200 -0.242 0.000 0.962 142 S HN 0.613 nan 8.310 nan 0.000 0.433 143 T N 2.150 116.410 114.554 -0.489 0.000 2.597 143 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 143 T C 1.874 176.336 174.700 -0.397 0.000 1.053 143 T CA 1.833 63.436 62.100 -0.829 0.000 1.165 143 T CB -0.726 67.616 68.868 -0.876 0.000 0.863 143 T HN 0.275 nan 8.240 nan 0.000 0.427 144 V N 2.406 122.188 119.914 -0.221 0.000 2.220 144 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 144 V C 2.539 178.597 176.094 -0.061 0.000 1.049 144 V CA 2.344 64.597 62.300 -0.078 0.000 1.003 144 V CB -0.762 31.045 31.823 -0.027 0.000 0.634 144 V HN 0.564 nan 8.190 nan 0.000 0.444 145 M N -0.660 118.883 119.600 -0.095 0.000 2.153 145 M HA -0.282 4.198 4.480 -0.000 0.000 0.253 145 M C 2.086 178.344 176.300 -0.071 0.000 1.081 145 M CA 2.191 57.441 55.300 -0.083 0.000 1.076 145 M CB -0.506 32.027 32.600 -0.112 0.000 1.350 145 M HN 0.329 nan 8.290 nan 0.000 0.401 146 L N 0.182 121.352 121.223 -0.088 0.000 1.973 146 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 146 L C 2.446 179.346 176.870 0.049 0.000 1.073 146 L CA 1.300 56.128 54.840 -0.019 0.000 0.746 146 L CB -0.764 41.353 42.059 0.097 0.000 0.891 146 L HN 0.331 nan 8.230 nan 0.000 0.433 147 L N -0.334 120.956 121.223 0.113 0.000 2.261 147 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 147 L C 2.645 179.544 176.870 0.049 0.000 1.114 147 L CA 1.152 56.051 54.840 0.098 0.000 0.777 147 L CB -0.908 41.234 42.059 0.138 0.000 0.910 147 L HN 0.253 nan 8.230 nan 0.000 0.440 148 A N 0.037 122.874 122.820 0.029 0.000 1.874 148 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 148 A C 2.189 179.782 177.584 0.014 0.000 1.189 148 A CA 1.329 53.376 52.037 0.017 0.000 0.615 148 A CB -0.421 18.581 19.000 0.004 0.000 0.830 148 A HN 0.358 nan 8.150 nan 0.000 0.443 149 L N -0.601 120.628 121.223 0.010 0.000 2.200 149 L HA 0.102 4.442 4.340 -0.000 0.000 0.200 149 L C 0.445 177.328 176.870 0.021 0.000 1.072 149 L CA -0.041 54.808 54.840 0.015 0.000 0.787 149 L CB -0.506 41.561 42.059 0.013 0.000 0.957 149 L HN 0.012 nan 8.230 nan 0.000 0.459 150 V N 2.585 122.511 119.914 0.019 0.000 2.450 150 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 150 V C -1.848 174.261 176.094 0.025 0.000 1.019 150 V CA -0.996 61.319 62.300 0.024 0.000 1.062 150 V CB -0.245 31.588 31.823 0.017 0.000 0.979 150 V HN 0.079 nan 8.190 nan 0.000 0.477 151 P HA 0.360 nan 4.420 nan 0.000 0.277 151 P C -0.376 176.938 177.300 0.023 0.000 1.271 151 P CA -0.530 62.585 63.100 0.025 0.000 0.795 151 P CB 0.562 32.278 31.700 0.027 0.000 1.101 152 A N 0.282 123.113 122.820 0.018 0.000 2.498 152 A HA 0.426 4.746 4.320 -0.000 0.000 0.239 152 A C 1.477 179.073 177.584 0.019 0.000 1.068 152 A CA 0.586 52.632 52.037 0.014 0.000 0.766 152 A CB -1.586 17.420 19.000 0.010 0.000 1.003 152 A HN 0.878 nan 8.150 nan 0.000 0.497 153 G N 1.473 110.284 108.800 0.019 0.000 2.205 153 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.269 153 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.269 153 G C 0.981 175.909 174.900 0.047 0.000 0.977 153 G CA 1.037 46.153 45.100 0.026 0.000 0.652 153 G HN 1.901 nan 8.290 nan 0.000 0.539 154 G N -1.167 107.665 108.800 0.054 0.000 2.683 154 G HA2 0.487 4.447 3.960 -0.000 0.000 0.260 154 G HA3 0.487 4.447 3.960 -0.000 0.000 0.260 154 G C -0.328 174.661 174.900 0.148 0.000 1.238 154 G CA 0.273 45.423 45.100 0.083 0.000 0.934 154 G HN 0.735 nan 8.290 nan 0.000 0.534 155 H N -1.023 118.065 119.070 0.030 0.000 2.690 155 H HA 0.644 5.200 4.556 -0.000 0.000 0.368 155 H C -0.619 174.745 175.328 0.060 0.000 1.150 155 H CA -0.982 55.090 56.048 0.040 0.000 1.174 155 H CB 1.624 31.409 29.762 0.039 0.000 1.684 155 H HN 0.476 nan 8.280 nan 0.000 0.538 156 I N 3.772 124.101 120.570 -0.402 0.000 2.769 156 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 156 I C -1.748 174.219 176.117 -0.251 0.000 1.128 156 I CA -0.864 60.318 61.300 -0.197 0.000 1.031 156 I CB 2.093 40.057 38.000 -0.060 0.000 1.235 156 I HN 0.375 nan 8.210 nan 0.000 0.423 157 V N 4.905 124.837 119.914 0.031 0.000 2.555 157 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 157 V C -0.017 176.300 176.094 0.373 0.000 1.038 157 V CA -0.310 62.101 62.300 0.185 0.000 0.887 157 V CB 1.664 33.636 31.823 0.249 0.000 0.991 157 V HN 0.904 nan 8.190 nan 0.000 0.434 158 T N 1.758 116.487 114.554 0.291 0.000 2.894 158 T HA 0.540 4.890 4.350 -0.000 0.000 0.309 158 T C -0.145 174.697 174.700 0.236 0.000 1.208 158 T CA 0.066 62.298 62.100 0.220 0.000 1.016 158 T CB 1.934 70.914 68.868 0.186 0.000 1.192 158 T HN 0.967 nan 8.240 nan 0.000 0.491 159 T N 0.624 115.283 114.554 0.174 0.000 2.813 159 T HA 0.278 4.628 4.350 -0.000 0.000 0.297 159 T C 1.866 176.642 174.700 0.127 0.000 1.036 159 T CA 0.389 62.587 62.100 0.163 0.000 1.044 159 T CB 0.565 69.507 68.868 0.124 0.000 0.993 159 T HN 0.933 nan 8.240 nan 0.000 0.535 160 T N -1.322 113.312 114.554 0.133 0.000 2.737 160 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 160 T C 0.497 175.262 174.700 0.108 0.000 1.038 160 T CA 0.809 62.991 62.100 0.137 0.000 1.144 160 T CB -0.820 68.146 68.868 0.164 0.000 0.866 160 T HN 0.609 nan 8.240 nan 0.000 0.434 161 D N 1.378 121.848 120.400 0.117 0.000 2.346 161 D HA 0.408 5.048 4.640 -0.000 0.000 0.267 161 D C -0.669 175.671 176.300 0.068 0.000 1.320 161 D CA 0.002 54.059 54.000 0.095 0.000 0.951 161 D CB 0.006 40.885 40.800 0.131 0.000 1.079 161 D HN 0.391 nan 8.370 nan 0.000 0.509 162 C N 2.711 122.042 119.300 0.053 0.000 3.154 162 C HA 0.370 4.830 4.460 -0.000 0.000 0.312 162 C C -0.886 174.188 174.990 0.141 0.000 1.349 162 C CA -0.941 58.138 59.018 0.102 0.000 1.518 162 C CB 1.085 28.889 27.740 0.107 0.000 1.934 162 C HN 0.569 nan 8.230 nan 0.000 0.462 163 Y N 2.567 122.909 120.300 0.070 0.000 2.531 163 Y HA 0.298 4.848 4.550 -0.000 0.000 0.347 163 Y C 1.512 177.427 175.900 0.024 0.000 1.024 163 Y CA 0.312 58.452 58.100 0.066 0.000 1.306 163 Y CB 0.228 38.734 38.460 0.076 0.000 1.149 163 Y HN 0.758 nan 8.280 nan 0.000 0.527 164 R N 3.622 123.911 120.500 -0.352 0.000 2.259 164 R HA -0.356 3.984 4.340 -0.000 0.000 0.247 164 R C 1.749 177.911 176.300 -0.231 0.000 1.114 164 R CA 2.769 58.650 56.100 -0.367 0.000 0.926 164 R CB -0.315 29.634 30.300 -0.585 0.000 0.937 164 R HN 0.720 nan 8.270 nan 0.000 0.434 165 K N -0.962 119.279 120.400 -0.264 0.000 1.987 165 K HA -0.079 4.241 4.320 -0.000 0.000 0.216 165 K C 2.160 178.821 176.600 0.102 0.000 1.051 165 K CA 2.449 58.719 56.287 -0.029 0.000 0.942 165 K CB -0.956 31.589 32.500 0.075 0.000 0.722 165 K HN 0.382 nan 8.250 nan 0.000 0.444 166 T N 0.496 115.180 114.554 0.217 0.000 2.714 166 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 166 T C 1.886 176.704 174.700 0.197 0.000 1.036 166 T CA 1.904 64.132 62.100 0.214 0.000 1.148 166 T CB -0.247 68.797 68.868 0.293 0.000 0.856 166 T HN 0.219 nan 8.240 nan 0.000 0.462 167 R N 0.365 120.941 120.500 0.127 0.000 2.088 167 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 167 R C 2.406 178.756 176.300 0.083 0.000 1.136 167 R CA 1.644 57.792 56.100 0.080 0.000 0.926 167 R CB -0.558 29.734 30.300 -0.012 0.000 0.837 167 R HN 0.399 nan 8.270 nan 0.000 0.429 168 I N -0.017 120.588 120.570 0.059 0.000 2.113 168 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 168 I C 2.206 178.377 176.117 0.091 0.000 1.064 168 I CA 1.670 63.005 61.300 0.058 0.000 1.320 168 I CB -0.521 37.503 38.000 0.040 0.000 1.028 168 I HN 0.216 nan 8.210 nan 0.000 0.406 169 F N 1.673 121.620 119.950 -0.006 0.000 2.115 169 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 169 F C 2.271 178.063 175.800 -0.013 0.000 1.092 169 F CA 1.824 59.817 58.000 -0.012 0.000 1.245 169 F CB -0.301 38.686 39.000 -0.021 0.000 0.995 169 F HN -0.067 nan 8.300 nan 0.000 0.481 170 I N -0.186 120.387 120.570 0.005 0.000 2.353 170 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 170 I C 2.022 178.083 176.117 -0.093 0.000 1.119 170 I CA 1.382 62.627 61.300 -0.091 0.000 1.417 170 I CB -0.562 37.466 38.000 0.046 0.000 1.078 170 I HN 0.151 nan 8.210 nan 0.000 0.421 171 E N -0.042 120.139 120.200 -0.031 0.000 2.481 171 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 171 E C 1.608 178.185 176.600 -0.037 0.000 1.047 171 E CA 1.304 57.696 56.400 -0.014 0.000 0.867 171 E CB 0.233 29.949 29.700 0.027 0.000 0.858 171 E HN 0.603 nan 8.360 nan 0.000 0.513 172 T N -3.188 111.318 114.554 -0.079 0.000 3.051 172 T HA 0.124 4.474 4.350 -0.000 0.000 0.254 172 T C 1.496 176.119 174.700 -0.129 0.000 0.916 172 T CA -0.304 61.752 62.100 -0.073 0.000 0.894 172 T CB 0.178 69.027 68.868 -0.032 0.000 1.251 172 T HN -0.109 nan 8.240 nan 0.000 0.517 173 I N 1.744 122.159 120.570 -0.260 0.000 2.726 173 I HA 0.330 4.500 4.170 -0.000 0.000 0.243 173 I C 2.479 178.374 176.117 -0.371 0.000 1.082 173 I CA 0.303 61.395 61.300 -0.346 0.000 1.447 173 I CB -1.437 36.210 38.000 -0.589 0.000 1.250 173 I HN 0.180 nan 8.210 nan 0.000 0.453 174 L N 1.887 122.785 121.223 -0.542 0.000 2.051 174 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 174 L C -0.226 176.542 176.870 -0.170 0.000 1.076 174 L CA 1.852 56.486 54.840 -0.344 0.000 0.758 174 L CB -2.284 39.590 42.059 -0.309 0.000 0.890 174 L HN 0.209 nan 8.230 nan 0.000 0.433 175 P HA -0.198 nan 4.420 nan 0.000 0.218 175 P C 1.307 178.572 177.300 -0.058 0.000 1.148 175 P CA 1.465 64.524 63.100 -0.068 0.000 0.822 175 P CB -0.058 31.611 31.700 -0.053 0.000 0.784 176 K N -0.310 120.043 120.400 -0.077 0.000 2.063 176 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 176 K C 1.949 178.525 176.600 -0.041 0.000 1.048 176 K CA 1.415 57.669 56.287 -0.053 0.000 0.928 176 K CB -0.326 32.139 32.500 -0.059 0.000 0.713 176 K HN 0.222 nan 8.250 nan 0.000 0.442 177 M N -0.197 119.372 119.600 -0.051 0.000 2.633 177 M HA 0.128 4.608 4.480 -0.000 0.000 0.226 177 M C 0.786 177.074 176.300 -0.019 0.000 1.137 177 M CA 0.645 55.927 55.300 -0.030 0.000 1.020 177 M CB 0.230 32.811 32.600 -0.033 0.000 1.675 177 M HN 0.342 nan 8.290 nan 0.000 0.500 178 G N 2.257 111.045 108.800 -0.020 0.000 2.168 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 178 G C 0.054 174.959 174.900 0.009 0.000 0.997 178 G CA -0.076 45.021 45.100 -0.004 0.000 0.708 178 G HN 0.553 nan 8.290 nan 0.000 0.520 179 I N 1.734 122.302 120.570 -0.004 0.000 2.363 179 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 179 I C 1.061 177.202 176.117 0.040 0.000 1.075 179 I CA 0.172 61.482 61.300 0.017 0.000 1.333 179 I CB 1.177 39.166 38.000 -0.018 0.000 1.415 179 I HN 0.169 nan 8.210 nan 0.000 0.502 180 T N 5.437 120.067 114.554 0.127 0.000 2.928 180 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 180 T C -0.411 174.433 174.700 0.240 0.000 1.008 180 T CA -0.425 61.798 62.100 0.204 0.000 1.057 180 T CB 1.151 70.159 68.868 0.233 0.000 1.018 180 T HN 0.689 nan 8.240 nan 0.000 0.493 181 A N 2.407 125.308 122.820 0.134 0.000 2.556 181 A HA 0.733 5.053 4.320 -0.000 0.000 0.294 181 A C -0.477 177.144 177.584 0.061 0.000 1.091 181 A CA -0.794 51.166 52.037 -0.129 0.000 0.704 181 A CB 1.819 20.779 19.000 -0.067 0.000 1.300 181 A HN 0.776 nan 8.150 nan 0.000 0.406 182 T N 1.134 115.669 114.554 -0.031 0.000 2.812 182 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 182 T C -0.635 174.128 174.700 0.106 0.000 0.990 182 T CA -0.304 61.869 62.100 0.121 0.000 0.960 182 T CB 1.206 70.201 68.868 0.210 0.000 0.948 182 T HN 0.582 nan 8.240 nan 0.000 0.438 183 V N 5.744 125.728 119.914 0.117 0.000 2.407 183 V HA 0.613 4.733 4.120 -0.000 0.000 0.278 183 V C 0.254 176.420 176.094 0.120 0.000 1.037 183 V CA -0.713 61.663 62.300 0.127 0.000 0.900 183 V CB 0.383 32.283 31.823 0.129 0.000 0.983 183 V HN 0.843 nan 8.190 nan 0.000 0.459 184 I N 0.222 120.871 120.570 0.131 0.000 3.145 184 I HA 0.658 4.827 4.170 -0.000 0.000 0.313 184 I C -0.469 175.716 176.117 0.114 0.000 1.122 184 I CA -0.848 60.516 61.300 0.105 0.000 0.987 184 I CB 2.222 40.267 38.000 0.077 0.000 1.236 184 I HN 0.507 nan 8.210 nan 0.000 0.453 185 D N 3.074 123.528 120.400 0.090 0.000 2.345 185 D HA 0.223 4.863 4.640 -0.000 0.000 0.247 185 D C -1.842 174.518 176.300 0.100 0.000 1.108 185 D CA -1.478 52.578 54.000 0.092 0.000 0.894 185 D CB 2.059 42.901 40.800 0.070 0.000 1.203 185 D HN 0.338 nan 8.370 nan 0.000 0.430 186 P HA -0.137 nan 4.420 nan 0.000 0.216 186 P C 0.660 178.020 177.300 0.100 0.000 1.150 186 P CA 1.441 64.617 63.100 0.127 0.000 0.843 186 P CB 0.216 31.991 31.700 0.125 0.000 0.787 187 A N -0.684 122.187 122.820 0.085 0.000 1.903 187 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 187 A C 1.438 179.052 177.584 0.049 0.000 1.185 187 A CA 0.562 52.643 52.037 0.073 0.000 0.628 187 A CB -1.318 17.732 19.000 0.084 0.000 0.830 187 A HN 0.061 nan 8.150 nan 0.000 0.446 188 D N 1.194 121.619 120.400 0.043 0.000 2.612 188 D HA 0.029 4.669 4.640 -0.000 0.000 0.260 188 D C 1.079 177.377 176.300 -0.003 0.000 1.315 188 D CA 0.242 54.256 54.000 0.024 0.000 1.376 188 D CB -0.031 40.786 40.800 0.029 0.000 1.147 188 D HN 0.081 nan 8.370 nan 0.000 0.521 189 V N 3.106 123.015 119.914 -0.009 0.000 2.626 189 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 189 V C 2.523 178.591 176.094 -0.043 0.000 1.067 189 V CA 1.775 64.051 62.300 -0.041 0.000 1.081 189 V CB -0.504 31.305 31.823 -0.024 0.000 0.686 189 V HN 0.596 nan 8.190 nan 0.000 0.468 190 G N 0.155 108.944 108.800 -0.018 0.000 2.480 190 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.216 190 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.216 190 G C 1.820 176.709 174.900 -0.020 0.000 1.200 190 G CA 1.180 46.272 45.100 -0.014 0.000 0.782 190 G HN 0.593 nan 8.290 nan 0.000 0.554 191 A N 0.567 123.379 122.820 -0.013 0.000 1.903 191 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 191 A C 2.427 179.993 177.584 -0.030 0.000 1.191 191 A CA 2.059 54.091 52.037 -0.007 0.000 0.638 191 A CB -0.632 18.373 19.000 0.008 0.000 0.823 191 A HN 0.613 nan 8.150 nan 0.000 0.451 192 L N -0.074 121.102 121.223 -0.077 0.000 1.989 192 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 192 L C 2.387 179.194 176.870 -0.106 0.000 1.071 192 L CA 2.973 57.723 54.840 -0.150 0.000 0.749 192 L CB -0.710 41.175 42.059 -0.289 0.000 0.890 192 L HN 0.614 nan 8.230 nan 0.000 0.431 193 E N -0.784 119.367 120.200 -0.083 0.000 2.085 193 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 193 E C 2.154 178.737 176.600 -0.028 0.000 0.994 193 E CA 1.710 58.078 56.400 -0.053 0.000 0.801 193 E CB -0.347 29.330 29.700 -0.038 0.000 0.743 193 E HN 0.496 nan 8.360 nan 0.000 0.453 194 L N 1.057 122.269 121.223 -0.019 0.000 1.943 194 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 194 L C 2.389 179.262 176.870 0.005 0.000 1.074 194 L CA 2.672 57.509 54.840 -0.004 0.000 0.759 194 L CB -1.179 40.881 42.059 0.001 0.000 0.888 194 L HN 0.165 nan 8.230 nan 0.000 0.433 195 A N -0.511 122.316 122.820 0.013 0.000 1.948 195 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 195 A C 2.214 179.824 177.584 0.043 0.000 1.177 195 A CA 1.918 53.980 52.037 0.043 0.000 0.636 195 A CB -1.087 17.956 19.000 0.072 0.000 0.815 195 A HN 0.525 nan 8.150 nan 0.000 0.449 196 L N 0.304 121.533 121.223 0.011 0.000 2.189 196 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 196 L C 1.869 178.750 176.870 0.019 0.000 1.097 196 L CA 1.720 56.565 54.840 0.009 0.000 0.764 196 L CB -1.200 40.844 42.059 -0.024 0.000 0.900 196 L HN 0.495 nan 8.230 nan 0.000 0.436 197 N N -1.770 116.938 118.700 0.013 0.000 2.436 197 N HA -0.050 4.690 4.740 -0.000 0.000 0.178 197 N C 1.552 177.067 175.510 0.009 0.000 1.026 197 N CA 0.283 53.339 53.050 0.011 0.000 0.880 197 N CB 0.234 38.724 38.487 0.005 0.000 1.061 197 N HN 0.422 nan 8.380 nan 0.000 0.434 198 Q N 1.196 121.001 119.800 0.008 0.000 1.967 198 Q HA -0.122 4.218 4.340 -0.000 0.000 0.210 198 Q C 0.498 176.489 176.000 -0.015 0.000 1.005 198 Q CA 1.621 57.422 55.803 -0.003 0.000 0.862 198 Q CB -0.016 28.720 28.738 -0.002 0.000 0.939 198 Q HN 0.141 nan 8.270 nan 0.000 0.417 199 K N 0.153 120.543 120.400 -0.017 0.000 2.416 199 K HA 0.234 4.554 4.320 -0.000 0.000 0.244 199 K C -0.434 176.178 176.600 0.020 0.000 1.044 199 K CA -0.563 55.696 56.287 -0.045 0.000 0.972 199 K CB 0.809 33.193 32.500 -0.192 0.000 1.286 199 K HN -0.219 nan 8.250 nan 0.000 0.500 200 K N 2.015 122.433 120.400 0.029 0.000 2.290 200 K HA 0.188 4.508 4.320 -0.000 0.000 0.250 200 K C -1.104 175.571 176.600 0.124 0.000 1.092 200 K CA -0.295 56.030 56.287 0.063 0.000 1.006 200 K CB 0.300 32.826 32.500 0.043 0.000 1.549 200 K HN 0.344 nan 8.250 nan 0.000 0.436 201 V N 4.267 124.269 119.914 0.147 0.000 2.585 201 V HA -0.042 4.078 4.120 -0.000 0.000 0.296 201 V C 1.206 177.367 176.094 0.112 0.000 1.035 201 V CA 0.227 62.625 62.300 0.164 0.000 1.084 201 V CB 0.751 32.654 31.823 0.133 0.000 0.953 201 V HN 0.734 nan 8.190 nan 0.000 0.483 202 N N 2.910 121.672 118.700 0.104 0.000 2.387 202 N HA 0.331 5.071 4.740 -0.000 0.000 0.176 202 N C -0.039 175.518 175.510 0.079 0.000 1.022 202 N CA 0.255 53.353 53.050 0.081 0.000 0.883 202 N CB 0.436 38.965 38.487 0.070 0.000 1.019 202 N HN 0.675 nan 8.380 nan 0.000 0.435 203 L N -1.566 119.711 121.223 0.088 0.000 2.591 203 L HA 0.440 4.780 4.340 -0.000 0.000 0.257 203 L C -2.005 174.971 176.870 0.177 0.000 0.935 203 L CA -0.956 53.951 54.840 0.112 0.000 0.873 203 L CB 1.280 43.388 42.059 0.080 0.000 1.397 203 L HN -0.158 nan 8.230 nan 0.000 0.414 204 F N 5.087 125.059 119.950 0.037 0.000 2.404 204 F HA 0.658 5.185 4.527 -0.000 0.000 0.354 204 F C -1.507 174.362 175.800 0.114 0.000 1.122 204 F CA -1.121 56.906 58.000 0.045 0.000 1.080 204 F CB 1.269 40.266 39.000 -0.006 0.000 1.131 204 F HN 0.440 nan 8.300 nan 0.000 0.471 205 F N 5.950 125.541 119.950 -0.599 0.000 2.507 205 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 205 F C -0.792 174.601 175.800 -0.679 0.000 1.116 205 F CA -0.132 57.529 58.000 -0.564 0.000 0.930 205 F CB 1.643 40.506 39.000 -0.229 0.000 1.146 205 F HN 0.624 nan 8.300 nan 0.000 0.447 206 T N 4.878 118.550 114.554 -1.470 0.000 2.827 206 T HA 0.306 4.656 4.350 -0.000 0.000 0.328 206 T C -2.005 172.216 174.700 -0.798 0.000 1.598 206 T CA -0.797 60.668 62.100 -1.058 0.000 1.043 206 T CB 1.286 69.771 68.868 -0.638 0.000 1.447 206 T HN 0.802 nan 8.240 nan 0.000 0.491 207 E N 1.402 121.316 120.200 -0.476 0.000 2.191 207 E HA 0.645 4.995 4.350 -0.000 0.000 0.274 207 E C -1.087 175.462 176.600 -0.085 0.000 0.948 207 E CA -0.810 55.445 56.400 -0.241 0.000 0.802 207 E CB 1.821 31.458 29.700 -0.106 0.000 1.137 207 E HN 0.567 nan 8.360 nan 0.000 0.397 208 S N 3.067 118.747 115.700 -0.035 0.000 2.668 208 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 208 S C -2.831 171.795 174.600 0.042 0.000 1.170 208 S CA -1.272 56.934 58.200 0.009 0.000 0.994 208 S CB 1.405 64.597 63.200 -0.012 0.000 1.051 208 S HN 0.291 nan 8.310 nan 0.000 0.484 209 P HA 0.199 nan 4.420 nan 0.000 0.269 209 P C 0.138 177.483 177.300 0.075 0.000 1.217 209 P CA -0.013 63.105 63.100 0.028 0.000 0.783 209 P CB 0.418 32.083 31.700 -0.058 0.000 0.898 210 T N 0.384 114.960 114.554 0.036 0.000 2.852 210 T HA 0.334 4.684 4.350 -0.000 0.000 0.281 210 T C -0.295 174.398 174.700 -0.012 0.000 0.993 210 T CA -0.509 61.630 62.100 0.065 0.000 0.933 210 T CB 0.057 68.972 68.868 0.079 0.000 1.187 210 T HN 0.459 nan 8.240 nan 0.000 0.559 211 N N -0.047 118.681 118.700 0.047 0.000 2.249 211 N HA 0.491 5.231 4.740 -0.000 0.000 0.296 211 N C -2.404 172.982 175.510 -0.207 0.000 1.051 211 N CA -1.777 51.258 53.050 -0.026 0.000 0.815 211 N CB 2.293 40.977 38.487 0.328 0.000 1.487 211 N HN 0.211 nan 8.380 nan 0.000 0.475 212 P HA 0.220 nan 4.420 nan 0.000 0.268 212 P C -0.405 176.505 177.300 -0.651 0.000 1.329 212 P CA 0.056 62.815 63.100 -0.569 0.000 0.899 212 P CB -0.024 31.318 31.700 -0.597 0.000 1.378 213 F N -0.295 119.509 119.950 -0.243 0.000 2.732 213 F HA 0.241 4.768 4.527 -0.000 0.000 0.303 213 F C 1.063 176.855 175.800 -0.014 0.000 1.110 213 F CA -0.546 57.290 58.000 -0.272 0.000 1.355 213 F CB -0.933 37.877 39.000 -0.317 0.000 1.081 213 F HN -0.324 nan 8.300 nan 0.000 0.565 214 L N -0.350 120.871 121.223 -0.003 0.000 3.905 214 L HA -0.315 4.025 4.340 -0.000 0.000 0.437 214 L C 0.638 177.632 176.870 0.207 0.000 1.152 214 L CA 0.513 55.343 54.840 -0.016 0.000 0.935 214 L CB -1.884 40.145 42.059 -0.051 0.000 1.841 214 L HN 0.113 nan 8.230 nan 0.000 0.998 215 R N -0.395 120.258 120.500 0.257 0.000 2.585 215 R HA 0.271 4.611 4.340 -0.000 0.000 0.275 215 R C 0.143 176.544 176.300 0.169 0.000 1.018 215 R CA 0.201 56.481 56.100 0.300 0.000 1.072 215 R CB 0.301 30.730 30.300 0.215 0.000 0.953 215 R HN 0.298 nan 8.270 nan 0.000 0.419 216 C N 1.778 121.169 119.300 0.153 0.000 2.454 216 C HA 0.610 5.070 4.460 -0.000 0.000 0.336 216 C C 0.298 175.319 174.990 0.052 0.000 1.189 216 C CA -0.793 58.255 59.018 0.051 0.000 1.877 216 C CB 1.775 29.501 27.740 -0.023 0.000 2.348 216 C HN 0.465 nan 8.230 nan 0.000 0.508 217 V N 1.557 121.491 119.914 0.035 0.000 2.555 217 V HA 0.263 4.383 4.120 -0.000 0.000 0.302 217 V C -0.116 175.991 176.094 0.021 0.000 1.038 217 V CA -0.114 62.218 62.300 0.052 0.000 0.887 217 V CB 1.782 33.669 31.823 0.107 0.000 0.991 217 V HN 0.907 nan 8.190 nan 0.000 0.434 218 D N 4.117 124.524 120.400 0.010 0.000 2.540 218 D HA 0.089 4.729 4.640 -0.000 0.000 0.237 218 D C 1.152 177.464 176.300 0.020 0.000 1.181 218 D CA 0.264 54.260 54.000 -0.006 0.000 1.119 218 D CB 0.151 40.945 40.800 -0.011 0.000 1.119 218 D HN 0.447 nan 8.370 nan 0.000 0.498 219 I N 2.047 122.631 120.570 0.025 0.000 2.094 219 I HA -0.386 3.784 4.170 -0.000 0.000 0.236 219 I C 2.406 178.549 176.117 0.044 0.000 1.016 219 I CA 1.893 63.219 61.300 0.043 0.000 1.294 219 I CB -0.414 37.602 38.000 0.026 0.000 1.006 219 I HN 0.442 nan 8.210 nan 0.000 0.397 220 E N 0.578 120.797 120.200 0.033 0.000 2.132 220 E HA -0.356 3.994 4.350 -0.000 0.000 0.218 220 E C 2.098 178.723 176.600 0.041 0.000 1.058 220 E CA 2.537 58.961 56.400 0.039 0.000 0.882 220 E CB -0.397 29.317 29.700 0.023 0.000 0.774 220 E HN 0.362 nan 8.360 nan 0.000 0.467 221 L N 0.343 121.581 121.223 0.025 0.000 1.955 221 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 221 L C 2.474 179.347 176.870 0.004 0.000 1.072 221 L CA 2.016 56.865 54.840 0.016 0.000 0.755 221 L CB -0.872 41.192 42.059 0.008 0.000 0.888 221 L HN 0.218 nan 8.230 nan 0.000 0.432 222 V N -0.041 119.869 119.914 -0.006 0.000 2.278 222 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 222 V C 2.582 178.649 176.094 -0.045 0.000 1.062 222 V CA 2.097 64.369 62.300 -0.046 0.000 1.038 222 V CB -1.347 30.478 31.823 0.003 0.000 0.646 222 V HN 0.627 nan 8.190 nan 0.000 0.447 223 S N -0.550 115.149 115.700 -0.001 0.000 2.374 223 S HA -0.335 4.135 4.470 -0.000 0.000 0.227 223 S C 1.953 176.541 174.600 -0.019 0.000 1.037 223 S CA 2.157 60.320 58.200 -0.062 0.000 1.024 223 S CB -0.375 62.896 63.200 0.118 0.000 0.861 223 S HN 0.615 nan 8.310 nan 0.000 0.456 224 K N 1.093 121.543 120.400 0.083 0.000 1.985 224 K HA 0.014 4.334 4.320 -0.000 0.000 0.210 224 K C 2.089 178.717 176.600 0.047 0.000 1.047 224 K CA 1.189 57.541 56.287 0.107 0.000 0.932 224 K CB -0.389 32.152 32.500 0.067 0.000 0.716 224 K HN 0.239 nan 8.250 nan 0.000 0.439 225 L N 0.581 121.801 121.223 -0.005 0.000 2.081 225 L HA -0.335 4.005 4.340 -0.000 0.000 0.212 225 L C 2.643 179.487 176.870 -0.042 0.000 1.080 225 L CA 1.304 56.127 54.840 -0.029 0.000 0.754 225 L CB -0.662 41.357 42.059 -0.065 0.000 0.893 225 L HN 0.466 nan 8.230 nan 0.000 0.433 226 C N -1.171 118.076 119.300 -0.090 0.000 2.508 226 C HA -0.142 4.318 4.460 -0.000 0.000 0.280 226 C C 2.561 177.519 174.990 -0.053 0.000 1.262 226 C CA 0.411 59.366 59.018 -0.105 0.000 1.706 226 C CB -1.202 26.438 27.740 -0.167 0.000 2.078 226 C HN 0.516 nan 8.230 nan 0.000 0.480 227 H N 0.207 119.299 119.070 0.035 0.000 2.518 227 H HA -0.169 4.387 4.556 -0.000 0.000 0.294 227 H C 2.185 177.527 175.328 0.024 0.000 1.083 227 H CA 1.431 57.499 56.048 0.032 0.000 1.264 227 H CB -0.043 29.736 29.762 0.029 0.000 1.370 227 H HN 0.608 nan 8.280 nan 0.000 0.560 228 E N 0.638 120.908 120.200 0.117 0.000 2.107 228 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 228 E C 1.037 177.670 176.600 0.054 0.000 0.982 228 E CA 0.677 57.120 56.400 0.071 0.000 0.809 228 E CB 0.350 30.076 29.700 0.044 0.000 0.756 228 E HN 0.287 nan 8.360 nan 0.000 0.459 229 K N -0.677 119.750 120.400 0.045 0.000 2.446 229 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 229 K C 0.772 177.403 176.600 0.051 0.000 1.027 229 K CA 0.631 56.941 56.287 0.039 0.000 1.166 229 K CB 1.133 33.649 32.500 0.026 0.000 0.869 229 K HN 0.274 nan 8.250 nan 0.000 0.504 230 G N 1.463 110.306 108.800 0.071 0.000 2.189 230 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 230 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 230 G C 0.435 175.385 174.900 0.083 0.000 0.975 230 G CA 0.466 45.616 45.100 0.082 0.000 0.644 230 G HN 0.556 nan 8.290 nan 0.000 0.537 231 A N -0.477 122.382 122.820 0.064 0.000 2.346 231 A HA 0.740 5.060 4.320 -0.000 0.000 0.252 231 A C 0.512 178.127 177.584 0.051 0.000 1.089 231 A CA 0.006 52.078 52.037 0.059 0.000 0.797 231 A CB 0.498 19.527 19.000 0.049 0.000 1.047 231 A HN 0.806 nan 8.150 nan 0.000 0.494 232 L N 1.024 122.289 121.223 0.070 0.000 2.325 232 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 232 L C -0.897 176.015 176.870 0.069 0.000 1.023 232 L CA -0.816 54.067 54.840 0.072 0.000 0.811 232 L CB 1.875 43.985 42.059 0.084 0.000 1.249 232 L HN 0.433 nan 8.230 nan 0.000 0.431 233 V N 1.924 121.860 119.914 0.037 0.000 2.357 233 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 233 V C -0.351 175.768 176.094 0.042 0.000 1.018 233 V CA -0.588 61.746 62.300 0.058 0.000 0.841 233 V CB 1.516 33.349 31.823 0.017 0.000 0.991 233 V HN 0.835 nan 8.190 nan 0.000 0.437 234 C N 7.791 127.097 119.300 0.010 0.000 2.301 234 C HA 0.706 5.166 4.460 -0.000 0.000 0.323 234 C C -0.526 174.407 174.990 -0.096 0.000 1.265 234 C CA -0.452 58.589 59.018 0.039 0.000 1.503 234 C CB -0.319 27.532 27.740 0.185 0.000 2.195 234 C HN 0.730 nan 8.230 nan 0.000 0.477 235 I N 5.276 125.777 120.570 -0.114 0.000 2.441 235 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 235 I C 0.052 176.042 176.117 -0.211 0.000 0.994 235 I CA -0.038 61.133 61.300 -0.217 0.000 1.144 235 I CB 1.560 39.475 38.000 -0.141 0.000 1.314 235 I HN 0.648 nan 8.210 nan 0.000 0.445 236 D N 5.163 125.397 120.400 -0.277 0.000 2.500 236 D HA 0.257 4.897 4.640 -0.000 0.000 0.219 236 D C 0.890 177.088 176.300 -0.170 0.000 1.137 236 D CA -0.236 53.637 54.000 -0.211 0.000 0.946 236 D CB 0.901 41.605 40.800 -0.160 0.000 1.022 236 D HN 0.754 nan 8.370 nan 0.000 0.518 237 G N 2.530 111.168 108.800 -0.271 0.000 3.414 237 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.258 237 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.258 237 G C 1.304 176.306 174.900 0.169 0.000 1.348 237 G CA -0.109 44.949 45.100 -0.070 0.000 1.319 237 G HN 0.393 nan 8.290 nan 0.000 0.555 238 T N 0.937 115.566 114.554 0.126 0.000 2.580 238 T HA -0.200 4.150 4.350 -0.000 0.000 0.265 238 T C 1.899 176.841 174.700 0.403 0.000 1.063 238 T CA 1.219 63.467 62.100 0.247 0.000 1.170 238 T CB -0.300 68.581 68.868 0.023 0.000 0.863 238 T HN 0.293 nan 8.240 nan 0.000 0.418 239 F N 1.424 121.604 119.950 0.383 0.000 2.202 239 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 239 F C 2.445 178.385 175.800 0.233 0.000 1.082 239 F CA 0.709 58.958 58.000 0.415 0.000 1.313 239 F CB -0.869 38.242 39.000 0.186 0.000 1.024 239 F HN 0.156 nan 8.300 nan 0.000 0.495 240 A N -1.317 121.693 122.820 0.316 0.000 1.832 240 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 240 A C 0.830 178.418 177.584 0.006 0.000 1.204 240 A CA 1.614 53.719 52.037 0.114 0.000 0.606 240 A CB -0.752 18.299 19.000 0.084 0.000 0.849 240 A HN 0.260 nan 8.150 nan 0.000 0.445 241 T N -1.511 113.103 114.554 0.100 0.000 0.542 241 T HA -0.054 4.296 4.350 -0.000 0.000 0.774 241 T C -2.368 172.311 174.700 -0.035 0.000 0.992 241 T CA 0.039 62.116 62.100 -0.038 0.000 4.076 241 T CB -0.496 68.257 68.868 -0.192 0.000 2.302 241 T HN 0.236 nan 8.240 nan 0.000 0.398 242 P HA -0.080 nan 4.420 nan 0.000 0.220 242 P C 1.615 178.881 177.300 -0.056 0.000 1.144 242 P CA 1.148 64.215 63.100 -0.054 0.000 0.800 242 P CB 0.012 31.642 31.700 -0.117 0.000 0.772 243 L N -0.915 120.261 121.223 -0.077 0.000 2.095 243 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 243 L C 1.972 178.797 176.870 -0.075 0.000 1.080 243 L CA 1.259 56.058 54.840 -0.068 0.000 0.759 243 L CB -0.877 41.147 42.059 -0.060 0.000 0.914 243 L HN -0.046 nan 8.230 nan 0.000 0.439 244 N N -0.014 118.630 118.700 -0.094 0.000 2.467 244 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 244 N C -0.003 175.435 175.510 -0.120 0.000 1.106 244 N CA 0.235 53.209 53.050 -0.128 0.000 0.892 244 N CB 0.356 38.749 38.487 -0.158 0.000 0.969 244 N HN 0.481 nan 8.380 nan 0.000 0.454 245 Q N -1.056 118.704 119.800 -0.068 0.000 2.776 245 Q HA 0.118 4.458 4.340 -0.000 0.000 0.248 245 Q C -1.857 174.137 176.000 -0.010 0.000 0.990 245 Q CA -0.799 54.973 55.803 -0.051 0.000 0.953 245 Q CB 0.667 29.370 28.738 -0.058 0.000 1.801 245 Q HN -0.228 nan 8.270 nan 0.000 0.448 246 K N 2.027 122.420 120.400 -0.012 0.000 2.602 246 K HA 0.382 4.702 4.320 -0.000 0.000 0.201 246 K C 0.723 177.329 176.600 0.010 0.000 1.070 246 K CA 0.349 56.640 56.287 0.007 0.000 1.026 246 K CB 1.092 33.590 32.500 -0.003 0.000 1.534 246 K HN 0.704 nan 8.250 nan 0.000 0.560 247 A N 1.832 124.660 122.820 0.014 0.000 1.985 247 A HA -0.225 4.095 4.320 -0.000 0.000 0.223 247 A C 1.997 179.594 177.584 0.021 0.000 1.189 247 A CA 1.519 53.561 52.037 0.008 0.000 0.658 247 A CB -0.514 18.482 19.000 -0.008 0.000 0.820 247 A HN 0.561 nan 8.150 nan 0.000 0.464 248 L N -1.276 119.962 121.223 0.025 0.000 1.989 248 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 248 L C 3.143 180.030 176.870 0.028 0.000 1.071 248 L CA 1.362 56.221 54.840 0.031 0.000 0.749 248 L CB -0.608 41.467 42.059 0.028 0.000 0.890 248 L HN 0.482 nan 8.230 nan 0.000 0.431 249 A N -0.442 122.389 122.820 0.018 0.000 1.972 249 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 249 A C 2.119 179.714 177.584 0.017 0.000 1.169 249 A CA 1.126 53.170 52.037 0.012 0.000 0.635 249 A CB -0.603 18.398 19.000 0.003 0.000 0.810 249 A HN 0.381 nan 8.150 nan 0.000 0.446 250 L N -1.614 119.621 121.223 0.020 0.000 2.549 250 L HA -0.038 4.302 4.340 -0.000 0.000 0.229 250 L C 1.879 178.780 176.870 0.052 0.000 1.158 250 L CA 1.259 56.114 54.840 0.025 0.000 0.842 250 L CB -0.664 41.405 42.059 0.017 0.000 0.952 250 L HN 0.685 nan 8.230 nan 0.000 0.452 251 G N -1.071 107.769 108.800 0.067 0.000 2.253 251 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 251 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 251 G C 0.552 175.575 174.900 0.205 0.000 0.997 251 G CA -0.063 45.111 45.100 0.123 0.000 0.640 251 G HN 0.494 nan 8.290 nan 0.000 0.496 252 A N 0.564 123.462 122.820 0.131 0.000 2.547 252 A HA 0.454 4.774 4.320 -0.000 0.000 0.233 252 A C 1.223 178.890 177.584 0.137 0.000 1.067 252 A CA 1.259 53.367 52.037 0.119 0.000 0.763 252 A CB 0.210 19.241 19.000 0.052 0.000 1.007 252 A HN 0.254 nan 8.150 nan 0.000 0.506 253 D N 0.169 120.657 120.400 0.146 0.000 2.197 253 D HA 0.130 4.770 4.640 -0.000 0.000 0.212 253 D C 0.203 176.547 176.300 0.073 0.000 0.963 253 D CA 1.207 55.289 54.000 0.137 0.000 0.864 253 D CB 0.075 40.974 40.800 0.165 0.000 1.009 253 D HN 0.456 nan 8.370 nan 0.000 0.479 254 L N 0.747 122.003 121.223 0.055 0.000 2.408 254 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 254 L C -0.830 176.043 176.870 0.005 0.000 0.986 254 L CA -0.793 54.065 54.840 0.030 0.000 0.820 254 L CB 3.343 45.421 42.059 0.032 0.000 1.303 254 L HN -0.259 nan 8.230 nan 0.000 0.411 255 V N 4.881 124.786 119.914 -0.015 0.000 2.656 255 V HA 0.755 4.875 4.120 -0.000 0.000 0.307 255 V C -1.312 174.711 176.094 -0.118 0.000 1.051 255 V CA -0.444 61.806 62.300 -0.083 0.000 0.893 255 V CB 2.142 33.928 31.823 -0.061 0.000 0.999 255 V HN 0.612 nan 8.190 nan 0.000 0.426 256 L N 4.447 125.520 121.223 -0.249 0.000 2.466 256 L HA 0.792 5.132 4.340 -0.000 0.000 0.258 256 L C -0.821 175.815 176.870 -0.390 0.000 0.973 256 L CA -0.384 54.339 54.840 -0.195 0.000 0.826 256 L CB 2.331 44.355 42.059 -0.058 0.000 1.372 256 L HN 0.725 nan 8.230 nan 0.000 0.409 257 H N 0.222 119.279 119.070 -0.022 0.000 2.894 257 H HA 0.486 5.042 4.556 -0.000 0.000 0.368 257 H C -1.008 174.273 175.328 -0.079 0.000 1.181 257 H CA -0.883 55.145 56.048 -0.034 0.000 1.146 257 H CB 2.309 32.068 29.762 -0.006 0.000 1.839 257 H HN 0.719 nan 8.280 nan 0.000 0.557 258 S N 0.858 116.563 115.700 0.007 0.000 2.695 258 S HA 0.309 4.779 4.470 -0.000 0.000 0.275 258 S C 1.240 175.772 174.600 -0.113 0.000 1.203 258 S CA -0.184 57.946 58.200 -0.118 0.000 1.061 258 S CB -0.299 62.743 63.200 -0.264 0.000 1.152 258 S HN 0.708 nan 8.310 nan 0.000 0.495 259 A N 3.894 126.676 122.820 -0.062 0.000 2.148 259 A HA -0.090 4.230 4.320 -0.000 0.000 0.222 259 A C 2.083 179.599 177.584 -0.113 0.000 1.161 259 A CA 2.236 54.233 52.037 -0.066 0.000 0.662 259 A CB -1.249 17.718 19.000 -0.054 0.000 0.799 259 A HN 0.769 nan 8.150 nan 0.000 0.466 260 T N -0.058 114.398 114.554 -0.164 0.000 2.849 260 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 260 T C 1.774 176.301 174.700 -0.289 0.000 1.066 260 T CA 1.615 63.593 62.100 -0.204 0.000 1.130 260 T CB -0.069 68.660 68.868 -0.232 0.000 0.864 260 T HN 0.581 nan 8.240 nan 0.000 0.481 261 K N 0.310 120.474 120.400 -0.393 0.000 2.079 261 K HA 0.207 4.527 4.320 -0.000 0.000 0.214 261 K C 1.892 178.245 176.600 -0.412 0.000 1.024 261 K CA 0.686 56.609 56.287 -0.608 0.000 0.948 261 K CB -0.803 31.066 32.500 -1.052 0.000 0.830 261 K HN 0.249 nan 8.250 nan 0.000 0.452 262 F N 1.894 121.783 119.950 -0.101 0.000 2.123 262 F HA 0.097 4.624 4.527 -0.000 0.000 0.289 262 F C 2.529 178.315 175.800 -0.023 0.000 1.099 262 F CA 0.524 58.517 58.000 -0.011 0.000 1.234 262 F CB -1.029 37.996 39.000 0.043 0.000 1.034 262 F HN -0.070 nan 8.300 nan 0.000 0.479 263 L N -0.175 121.134 121.223 0.144 0.000 2.034 263 L HA -0.285 4.055 4.340 -0.000 0.000 0.217 263 L C 2.548 179.445 176.870 0.045 0.000 1.077 263 L CA 1.801 56.666 54.840 0.042 0.000 0.769 263 L CB -1.430 40.609 42.059 -0.033 0.000 0.890 263 L HN 0.357 nan 8.230 nan 0.000 0.435 264 G N -1.799 107.018 108.800 0.030 0.000 2.459 264 G HA2 0.076 4.036 3.960 -0.000 0.000 0.213 264 G HA3 0.076 4.036 3.960 -0.000 0.000 0.213 264 G C 1.257 176.264 174.900 0.178 0.000 1.155 264 G CA 0.498 45.630 45.100 0.053 0.000 0.811 264 G HN 0.543 nan 8.290 nan 0.000 0.534 265 G N -0.179 108.671 108.800 0.083 0.000 2.402 265 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.300 265 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.300 265 G C 0.567 175.424 174.900 -0.071 0.000 0.987 265 G CA 1.363 46.484 45.100 0.034 0.000 0.881 265 G HN 0.662 nan 8.290 nan 0.000 0.512 266 H N -1.109 117.937 119.070 -0.041 0.000 3.233 266 H HA 0.213 4.769 4.556 -0.000 0.000 0.263 266 H C 1.329 176.620 175.328 -0.061 0.000 1.168 266 H CA -0.087 55.941 56.048 -0.033 0.000 1.159 266 H CB 0.460 30.206 29.762 -0.026 0.000 1.593 266 H HN 0.328 nan 8.280 nan 0.000 0.580 267 N N 1.931 120.623 118.700 -0.013 0.000 2.721 267 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 267 N C -0.665 174.812 175.510 -0.056 0.000 1.072 267 N CA 1.478 54.483 53.050 -0.075 0.000 0.710 267 N CB -1.039 37.384 38.487 -0.107 0.000 0.993 267 N HN 0.719 nan 8.380 nan 0.000 0.547 268 D N -1.848 118.539 120.400 -0.022 0.000 2.620 268 D HA 0.359 4.999 4.640 -0.000 0.000 0.260 268 D C 0.050 176.328 176.300 -0.036 0.000 1.367 268 D CA -0.420 53.563 54.000 -0.027 0.000 0.805 268 D CB 0.146 40.945 40.800 -0.001 0.000 1.096 268 D HN 0.091 nan 8.370 nan 0.000 0.488 269 V N -0.223 119.660 119.914 -0.050 0.000 3.036 269 V HA 0.341 4.461 4.120 -0.000 0.000 0.280 269 V C -2.065 173.987 176.094 -0.071 0.000 1.497 269 V CA -0.848 61.421 62.300 -0.052 0.000 0.982 269 V CB 1.938 33.736 31.823 -0.042 0.000 1.171 269 V HN 0.133 nan 8.190 nan 0.000 0.444 270 L N 5.144 126.327 121.223 -0.066 0.000 2.325 270 L HA 1.024 5.364 4.340 -0.000 0.000 0.278 270 L C 0.067 176.898 176.870 -0.066 0.000 1.023 270 L CA -0.229 54.564 54.840 -0.078 0.000 0.811 270 L CB 1.590 43.607 42.059 -0.069 0.000 1.249 270 L HN 1.091 nan 8.230 nan 0.000 0.431 271 A N 1.622 124.395 122.820 -0.078 0.000 2.585 271 A HA 0.681 5.001 4.320 -0.000 0.000 0.299 271 A C -0.810 176.731 177.584 -0.072 0.000 1.047 271 A CA -0.113 51.887 52.037 -0.062 0.000 0.723 271 A CB 1.298 20.268 19.000 -0.050 0.000 1.275 271 A HN 0.794 nan 8.150 nan 0.000 0.408 272 G N -0.752 108.011 108.800 -0.062 0.000 2.533 272 G HA2 0.835 4.795 3.960 -0.000 0.000 0.304 272 G HA3 0.835 4.795 3.960 -0.000 0.000 0.304 272 G C -0.369 174.501 174.900 -0.051 0.000 1.263 272 G CA -0.106 44.956 45.100 -0.064 0.000 0.964 272 G HN 2.397 nan 8.290 nan 0.000 0.479 273 C N -0.261 119.022 119.300 -0.029 0.000 3.171 273 C HA 0.818 5.278 4.460 -0.000 0.000 0.336 273 C C -0.912 174.077 174.990 -0.001 0.000 1.198 273 C CA -1.121 57.885 59.018 -0.021 0.000 1.319 273 C CB 0.316 28.058 27.740 0.003 0.000 1.682 273 C HN 0.708 nan 8.230 nan 0.000 0.497 274 I N 3.030 123.585 120.570 -0.024 0.000 2.498 274 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 274 I C -0.113 176.002 176.117 -0.004 0.000 1.032 274 I CA -0.025 61.264 61.300 -0.017 0.000 1.073 274 I CB 2.375 40.348 38.000 -0.044 0.000 1.251 274 I HN 0.890 nan 8.210 nan 0.000 0.426 275 S N 3.430 119.139 115.700 0.016 0.000 2.526 275 S HA 0.984 5.454 4.470 -0.000 0.000 0.293 275 S C -0.150 174.460 174.600 0.017 0.000 1.092 275 S CA -0.768 57.444 58.200 0.019 0.000 0.980 275 S CB 2.348 65.572 63.200 0.041 0.000 1.048 275 S HN 1.034 nan 8.310 nan 0.000 0.483 276 G N 1.137 109.945 108.800 0.013 0.000 2.335 276 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 276 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 276 G C -3.567 171.340 174.900 0.012 0.000 1.261 276 G CA -0.747 44.363 45.100 0.017 0.000 0.871 276 G HN 0.528 nan 8.290 nan 0.000 0.491 277 P HA 0.205 nan 4.420 nan 0.000 0.271 277 P C 1.244 178.547 177.300 0.005 0.000 1.216 277 P CA -0.340 62.765 63.100 0.009 0.000 0.776 277 P CB 1.647 33.353 31.700 0.011 0.000 0.881 278 L N 2.898 124.123 121.223 0.002 0.000 1.971 278 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 278 L C 2.559 179.428 176.870 -0.003 0.000 1.072 278 L CA 1.904 56.743 54.840 -0.001 0.000 0.758 278 L CB -0.470 41.589 42.059 -0.001 0.000 0.889 278 L HN 0.471 nan 8.230 nan 0.000 0.433 279 K N -0.213 120.187 120.400 -0.001 0.000 2.207 279 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 279 K C 1.869 178.469 176.600 0.001 0.000 1.046 279 K CA 1.782 58.069 56.287 -0.000 0.000 0.929 279 K CB -0.142 32.359 32.500 0.002 0.000 0.720 279 K HN 0.415 nan 8.250 nan 0.000 0.463 280 L N -0.718 120.508 121.223 0.004 0.000 2.187 280 L HA -0.090 4.250 4.340 -0.000 0.000 0.197 280 L C 2.402 179.270 176.870 -0.004 0.000 1.090 280 L CA 0.531 55.375 54.840 0.006 0.000 0.781 280 L CB -0.598 41.470 42.059 0.016 0.000 0.956 280 L HN -0.021 nan 8.230 nan 0.000 0.463 281 V N 0.473 120.382 119.914 -0.007 0.000 2.317 281 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 281 V C 2.720 178.796 176.094 -0.031 0.000 1.065 281 V CA 2.693 64.981 62.300 -0.020 0.000 1.049 281 V CB -0.343 31.469 31.823 -0.019 0.000 0.651 281 V HN 0.737 nan 8.190 nan 0.000 0.450 282 S N -0.877 114.807 115.700 -0.025 0.000 2.365 282 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 282 S C 1.909 176.486 174.600 -0.038 0.000 1.039 282 S CA 1.699 59.878 58.200 -0.034 0.000 1.033 282 S CB -0.819 62.368 63.200 -0.022 0.000 0.887 282 S HN 0.747 nan 8.310 nan 0.000 0.447 283 E N 1.223 121.409 120.200 -0.023 0.000 2.147 283 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 283 E C 2.072 178.660 176.600 -0.019 0.000 1.005 283 E CA 1.517 57.908 56.400 -0.016 0.000 0.810 283 E CB -0.362 29.334 29.700 -0.005 0.000 0.736 283 E HN 0.689 nan 8.360 nan 0.000 0.460 284 I N -0.029 120.526 120.570 -0.025 0.000 2.235 284 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 284 I C 2.727 178.828 176.117 -0.027 0.000 1.085 284 I CA 0.794 62.081 61.300 -0.023 0.000 1.378 284 I CB -0.427 37.551 38.000 -0.037 0.000 1.076 284 I HN 0.001 nan 8.210 nan 0.000 0.415 285 R N 1.775 122.231 120.500 -0.073 0.000 2.140 285 R HA -0.251 4.089 4.340 -0.000 0.000 0.250 285 R C 2.069 178.234 176.300 -0.225 0.000 1.150 285 R CA 2.239 58.254 56.100 -0.141 0.000 0.966 285 R CB -0.330 29.863 30.300 -0.178 0.000 0.869 285 R HN 0.330 nan 8.270 nan 0.000 0.445 286 N N 0.390 119.001 118.700 -0.148 0.000 2.013 286 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 286 N C 1.583 177.093 175.510 -0.000 0.000 1.051 286 N CA 1.604 54.603 53.050 -0.084 0.000 0.851 286 N CB -0.604 37.867 38.487 -0.028 0.000 1.044 286 N HN 0.247 nan 8.380 nan 0.000 0.422 287 L N 0.714 121.949 121.223 0.020 0.000 2.127 287 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 287 L C 2.159 179.079 176.870 0.083 0.000 1.089 287 L CA 1.858 56.728 54.840 0.049 0.000 0.757 287 L CB -1.047 41.037 42.059 0.042 0.000 0.899 287 L HN 0.334 nan 8.230 nan 0.000 0.434 288 H N -1.000 118.061 119.070 -0.015 0.000 2.293 288 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 288 H C 2.160 177.570 175.328 0.137 0.000 1.082 288 H CA 2.402 58.462 56.048 0.019 0.000 1.308 288 H CB -0.468 29.271 29.762 -0.039 0.000 1.375 288 H HN 0.622 nan 8.280 nan 0.000 0.495 289 H N -1.071 118.000 119.070 0.003 0.000 2.460 289 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 289 H C 1.986 177.338 175.328 0.041 0.000 1.103 289 H CA 1.007 57.077 56.048 0.037 0.000 1.292 289 H CB 0.163 29.962 29.762 0.062 0.000 1.376 289 H HN 0.375 nan 8.280 nan 0.000 0.531 290 I N 0.017 120.664 120.570 0.130 0.000 2.364 290 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 290 I C 1.921 178.061 176.117 0.039 0.000 1.082 290 I CA 0.514 61.863 61.300 0.082 0.000 1.401 290 I CB -0.024 38.014 38.000 0.064 0.000 1.126 290 I HN 0.166 nan 8.210 nan 0.000 0.429 291 L N 1.193 122.430 121.223 0.023 0.000 2.349 291 L HA -0.063 4.277 4.340 -0.000 0.000 0.220 291 L C 1.011 177.874 176.870 -0.012 0.000 1.130 291 L CA 0.722 55.572 54.840 0.016 0.000 0.791 291 L CB -1.635 40.445 42.059 0.035 0.000 0.918 291 L HN 0.559 nan 8.230 nan 0.000 0.444 292 G N 0.870 109.629 108.800 -0.068 0.000 2.296 292 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.263 292 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.263 292 G C 0.531 175.399 174.900 -0.052 0.000 0.887 292 G CA 0.258 45.309 45.100 -0.081 0.000 1.318 292 G HN 0.558 nan 8.290 nan 0.000 0.403 293 G N 0.232 108.983 108.800 -0.081 0.000 3.993 293 G HA2 0.710 4.670 3.960 -0.000 0.000 0.294 293 G HA3 0.710 4.670 3.960 -0.000 0.000 0.294 293 G C 0.810 175.834 174.900 0.208 0.000 1.043 293 G CA 0.835 45.990 45.100 0.092 0.000 0.839 293 G HN 1.830 nan 8.290 nan 0.000 0.516 294 A N 0.245 123.153 122.820 0.146 0.000 2.613 294 A HA 0.319 4.639 4.320 -0.000 0.000 0.230 294 A C 0.116 177.784 177.584 0.141 0.000 1.051 294 A CA 0.220 52.389 52.037 0.219 0.000 0.754 294 A CB 0.354 19.440 19.000 0.142 0.000 0.979 294 A HN 0.921 nan 8.150 nan 0.000 0.510 295 L N 2.757 124.056 121.223 0.127 0.000 2.289 295 L HA 0.295 4.635 4.340 -0.000 0.000 0.285 295 L C 0.507 177.398 176.870 0.035 0.000 1.049 295 L CA -0.472 54.405 54.840 0.061 0.000 0.804 295 L CB 0.850 42.934 42.059 0.043 0.000 1.195 295 L HN 0.825 nan 8.230 nan 0.000 0.428 296 N N 5.568 124.275 118.700 0.013 0.000 2.492 296 N HA 0.065 4.805 4.740 -0.000 0.000 0.262 296 N C -1.938 173.569 175.510 -0.004 0.000 1.202 296 N CA -0.990 52.056 53.050 -0.007 0.000 0.926 296 N CB 1.522 40.000 38.487 -0.016 0.000 1.078 296 N HN 0.481 nan 8.380 nan 0.000 0.454 297 P HA -0.155 nan 4.420 nan 0.000 0.216 297 P C 0.954 178.267 177.300 0.022 0.000 1.157 297 P CA 1.392 64.487 63.100 -0.007 0.000 0.880 297 P CB 0.189 31.865 31.700 -0.040 0.000 0.791 298 N N -0.502 118.199 118.700 0.001 0.000 2.094 298 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 298 N C 1.717 177.260 175.510 0.055 0.000 1.023 298 N CA 1.797 54.859 53.050 0.020 0.000 0.857 298 N CB -0.742 37.736 38.487 -0.015 0.000 1.013 298 N HN 0.104 nan 8.380 nan 0.000 0.426 299 A N 1.358 124.192 122.820 0.023 0.000 1.877 299 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 299 A C 2.477 180.071 177.584 0.016 0.000 1.186 299 A CA 1.997 54.041 52.037 0.011 0.000 0.620 299 A CB -0.930 18.067 19.000 -0.005 0.000 0.822 299 A HN 0.334 nan 8.150 nan 0.000 0.443 300 A N -1.358 121.477 122.820 0.025 0.000 1.892 300 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 300 A C 2.168 179.765 177.584 0.022 0.000 1.188 300 A CA 1.969 54.018 52.037 0.019 0.000 0.631 300 A CB -0.954 18.064 19.000 0.030 0.000 0.822 300 A HN 0.781 nan 8.150 nan 0.000 0.447 301 Y N 0.439 120.712 120.300 -0.045 0.000 2.089 301 Y HA -0.198 4.351 4.550 -0.000 0.000 0.282 301 Y C 2.084 177.947 175.900 -0.062 0.000 1.139 301 Y CA 1.920 59.990 58.100 -0.050 0.000 1.123 301 Y CB -0.443 37.987 38.460 -0.050 0.000 0.980 301 Y HN 0.222 nan 8.280 nan 0.000 0.493 302 L N -0.249 120.973 121.223 -0.001 0.000 2.051 302 L HA -0.331 4.009 4.340 -0.000 0.000 0.214 302 L C 2.472 179.223 176.870 -0.199 0.000 1.076 302 L CA 1.934 56.709 54.840 -0.108 0.000 0.758 302 L CB -0.742 41.296 42.059 -0.035 0.000 0.890 302 L HN 0.364 nan 8.230 nan 0.000 0.433 303 I N -0.314 120.174 120.570 -0.138 0.000 2.163 303 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 303 I C 2.471 178.489 176.117 -0.166 0.000 1.081 303 I CA 1.456 62.684 61.300 -0.119 0.000 1.353 303 I CB -0.203 37.751 38.000 -0.078 0.000 1.054 303 I HN 0.155 nan 8.210 nan 0.000 0.407 304 I N 0.213 120.657 120.570 -0.209 0.000 2.185 304 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 304 I C 2.782 178.716 176.117 -0.306 0.000 1.088 304 I CA 1.400 62.556 61.300 -0.240 0.000 1.347 304 I CB -0.484 37.359 38.000 -0.262 0.000 1.041 304 I HN 0.238 nan 8.210 nan 0.000 0.415 305 R N 0.837 121.062 120.500 -0.459 0.000 2.092 305 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 305 R C 2.283 178.442 176.300 -0.235 0.000 1.119 305 R CA 1.497 57.349 56.100 -0.413 0.000 0.970 305 R CB -0.409 29.578 30.300 -0.521 0.000 0.864 305 R HN 0.456 nan 8.270 nan 0.000 0.440 306 G N 0.440 109.119 108.800 -0.202 0.000 2.394 306 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 306 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 306 G C 1.403 176.317 174.900 0.023 0.000 1.165 306 G CA 0.258 45.324 45.100 -0.056 0.000 0.784 306 G HN 0.212 nan 8.290 nan 0.000 0.535 307 M N 0.542 120.122 119.600 -0.034 0.000 2.632 307 M HA 0.044 4.524 4.480 -0.000 0.000 0.256 307 M C 1.978 178.270 176.300 -0.014 0.000 1.080 307 M CA 0.614 55.901 55.300 -0.021 0.000 1.084 307 M CB -0.094 32.465 32.600 -0.068 0.000 1.439 307 M HN 0.068 nan 8.290 nan 0.000 0.509 308 K N 0.216 120.600 120.400 -0.027 0.000 2.283 308 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 308 K C 1.524 178.194 176.600 0.116 0.000 1.048 308 K CA 1.438 57.718 56.287 -0.012 0.000 0.948 308 K CB -0.202 32.266 32.500 -0.053 0.000 0.742 308 K HN 0.415 nan 8.250 nan 0.000 0.458 309 T N -1.771 112.866 114.554 0.138 0.000 3.380 309 T HA 0.149 4.499 4.350 -0.000 0.000 0.289 309 T C 1.144 175.956 174.700 0.185 0.000 1.012 309 T CA -0.432 61.764 62.100 0.161 0.000 0.944 309 T CB 0.034 68.954 68.868 0.086 0.000 1.172 309 T HN -0.119 nan 8.240 nan 0.000 0.502 310 L N 2.950 124.330 121.223 0.261 0.000 1.955 310 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 310 L C 2.690 179.701 176.870 0.235 0.000 1.072 310 L CA 2.463 57.422 54.840 0.197 0.000 0.755 310 L CB -0.966 41.153 42.059 0.101 0.000 0.888 310 L HN 0.647 nan 8.230 nan 0.000 0.432 311 H N -0.519 118.550 119.070 -0.002 0.000 2.265 311 H HA -0.232 4.324 4.556 -0.000 0.000 0.293 311 H C 2.314 177.651 175.328 0.014 0.000 1.089 311 H CA 2.123 58.169 56.048 -0.003 0.000 1.244 311 H CB -1.556 28.206 29.762 -0.001 0.000 1.355 311 H HN 0.299 nan 8.280 nan 0.000 0.485 312 L N 0.810 121.751 121.223 -0.471 0.000 2.030 312 L HA -0.259 4.081 4.340 -0.000 0.000 0.222 312 L C 2.933 179.752 176.870 -0.084 0.000 1.082 312 L CA 2.282 56.929 54.840 -0.322 0.000 0.785 312 L CB -0.818 41.038 42.059 -0.339 0.000 0.895 312 L HN 0.343 nan 8.230 nan 0.000 0.439 313 R N -1.117 119.375 120.500 -0.013 0.000 2.075 313 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 313 R C 2.183 178.527 176.300 0.074 0.000 1.140 313 R CA 1.435 57.567 56.100 0.053 0.000 0.928 313 R CB -0.658 29.697 30.300 0.092 0.000 0.834 313 R HN 0.170 nan 8.270 nan 0.000 0.429 314 V N 1.587 121.537 119.914 0.059 0.000 2.250 314 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 314 V C 2.446 178.560 176.094 0.034 0.000 1.065 314 V CA 2.074 64.380 62.300 0.010 0.000 1.039 314 V CB -0.732 31.065 31.823 -0.043 0.000 0.647 314 V HN 0.431 nan 8.190 nan 0.000 0.446 315 Q N -0.734 119.084 119.800 0.030 0.000 1.967 315 Q HA -0.387 3.953 4.340 -0.000 0.000 0.210 315 Q C 2.431 178.459 176.000 0.046 0.000 1.005 315 Q CA 2.687 58.509 55.803 0.031 0.000 0.862 315 Q CB -0.330 28.415 28.738 0.011 0.000 0.939 315 Q HN 0.705 nan 8.270 nan 0.000 0.417 316 Q N 0.328 120.154 119.800 0.043 0.000 2.133 316 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 316 Q C 1.878 177.936 176.000 0.097 0.000 0.991 316 Q CA 2.279 58.116 55.803 0.057 0.000 0.867 316 Q CB -0.150 28.623 28.738 0.059 0.000 0.911 316 Q HN 0.406 nan 8.270 nan 0.000 0.417 317 Q N -0.482 119.401 119.800 0.138 0.000 2.050 317 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 317 Q C 2.006 178.132 176.000 0.209 0.000 0.980 317 Q CA 1.286 57.219 55.803 0.217 0.000 0.840 317 Q CB -0.367 28.544 28.738 0.288 0.000 0.898 317 Q HN 0.453 nan 8.270 nan 0.000 0.424 318 N N 0.804 119.607 118.700 0.172 0.000 2.037 318 N HA -0.145 4.595 4.740 -0.000 0.000 0.196 318 N C 1.923 177.544 175.510 0.185 0.000 1.034 318 N CA 1.668 54.848 53.050 0.216 0.000 0.861 318 N CB -0.420 38.159 38.487 0.152 0.000 1.039 318 N HN 0.113 nan 8.380 nan 0.000 0.427 319 S N 0.235 115.991 115.700 0.094 0.000 2.380 319 S HA -0.131 4.339 4.470 -0.000 0.000 0.217 319 S C 2.087 176.654 174.600 -0.054 0.000 1.036 319 S CA 1.921 60.127 58.200 0.010 0.000 1.050 319 S CB -1.033 62.148 63.200 -0.032 0.000 1.016 319 S HN 0.407 nan 8.310 nan 0.000 0.419 320 T N 2.837 117.371 114.554 -0.034 0.000 2.653 320 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 320 T C 1.984 176.477 174.700 -0.345 0.000 1.037 320 T CA 1.665 63.733 62.100 -0.055 0.000 1.159 320 T CB -0.900 67.955 68.868 -0.022 0.000 0.859 320 T HN 0.509 nan 8.240 nan 0.000 0.449 321 A N 1.463 124.141 122.820 -0.238 0.000 1.834 321 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 321 A C 2.216 179.520 177.584 -0.465 0.000 1.203 321 A CA 1.805 53.686 52.037 -0.259 0.000 0.621 321 A CB -1.149 17.944 19.000 0.155 0.000 0.841 321 A HN 0.372 nan 8.150 nan 0.000 0.446 322 L N 0.359 121.382 121.223 -0.333 0.000 1.957 322 L HA -0.287 4.053 4.340 -0.000 0.000 0.228 322 L C 2.690 179.421 176.870 -0.231 0.000 1.086 322 L CA 2.670 57.346 54.840 -0.272 0.000 0.796 322 L CB -0.946 41.115 42.059 0.004 0.000 0.900 322 L HN 0.495 nan 8.230 nan 0.000 0.439 323 R N -1.266 119.128 120.500 -0.177 0.000 2.136 323 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 323 R C 2.097 178.363 176.300 -0.057 0.000 1.131 323 R CA 1.929 57.942 56.100 -0.144 0.000 0.937 323 R CB -1.085 29.019 30.300 -0.326 0.000 0.863 323 R HN 0.406 nan 8.270 nan 0.000 0.435 324 M N 0.578 120.139 119.600 -0.065 0.000 2.149 324 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 324 M C 2.472 178.667 176.300 -0.174 0.000 1.064 324 M CA 1.688 56.878 55.300 -0.183 0.000 1.102 324 M CB -1.275 30.952 32.600 -0.621 0.000 1.369 324 M HN 0.280 nan 8.290 nan 0.000 0.408 325 A N 0.288 122.981 122.820 -0.213 0.000 1.841 325 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 325 A C 2.044 179.564 177.584 -0.107 0.000 1.199 325 A CA 2.070 54.008 52.037 -0.165 0.000 0.621 325 A CB -0.855 17.956 19.000 -0.314 0.000 0.835 325 A HN 0.596 nan 8.150 nan 0.000 0.445 326 E N -0.256 119.883 120.200 -0.103 0.000 2.033 326 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 326 E C 1.950 178.513 176.600 -0.063 0.000 1.011 326 E CA 1.541 57.898 56.400 -0.073 0.000 0.815 326 E CB -0.521 29.137 29.700 -0.070 0.000 0.755 326 E HN 0.684 nan 8.360 nan 0.000 0.451 327 I N 1.206 121.744 120.570 -0.054 0.000 2.236 327 I HA -0.328 3.842 4.170 -0.000 0.000 0.249 327 I C 2.515 178.602 176.117 -0.049 0.000 1.102 327 I CA 1.130 62.409 61.300 -0.034 0.000 1.365 327 I CB -0.317 37.677 38.000 -0.010 0.000 1.051 327 I HN 0.150 nan 8.210 nan 0.000 0.420 328 L N 0.162 121.317 121.223 -0.112 0.000 2.044 328 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 328 L C 2.658 179.468 176.870 -0.100 0.000 1.075 328 L CA 1.556 56.285 54.840 -0.186 0.000 0.747 328 L CB -0.502 41.350 42.059 -0.345 0.000 0.903 328 L HN 0.290 nan 8.230 nan 0.000 0.435 329 E N 0.458 120.613 120.200 -0.074 0.000 2.097 329 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 329 E C 2.032 178.603 176.600 -0.048 0.000 1.000 329 E CA 1.590 57.958 56.400 -0.052 0.000 0.804 329 E CB -0.028 29.640 29.700 -0.053 0.000 0.740 329 E HN 0.443 nan 8.360 nan 0.000 0.454 330 A N 0.650 123.444 122.820 -0.042 0.000 2.066 330 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 330 A C 1.132 178.692 177.584 -0.040 0.000 1.157 330 A CA 0.515 52.524 52.037 -0.046 0.000 0.670 330 A CB -0.597 18.375 19.000 -0.048 0.000 0.804 330 A HN 0.445 nan 8.150 nan 0.000 0.453 331 H N 0.796 119.805 119.070 -0.102 0.000 2.928 331 H HA 0.061 4.617 4.556 -0.000 0.000 0.338 331 H C -1.400 173.874 175.328 -0.089 0.000 1.047 331 H CA -0.778 55.208 56.048 -0.103 0.000 1.435 331 H CB 1.219 30.896 29.762 -0.143 0.000 1.428 331 H HN 0.141 nan 8.280 nan 0.000 0.590 332 P HA -0.097 nan 4.420 nan 0.000 0.215 332 P C 0.918 178.255 177.300 0.062 0.000 1.157 332 P CA 1.226 64.276 63.100 -0.082 0.000 0.859 332 P CB 0.384 31.985 31.700 -0.165 0.000 0.786 333 K N -0.480 120.061 120.400 0.236 0.000 2.515 333 K HA 0.056 4.376 4.320 -0.000 0.000 0.196 333 K C 0.299 176.949 176.600 0.084 0.000 1.038 333 K CA 0.222 56.604 56.287 0.158 0.000 0.967 333 K CB -0.277 32.313 32.500 0.150 0.000 0.780 333 K HN -0.003 nan 8.250 nan 0.000 0.483 334 V N 1.605 121.584 119.914 0.107 0.000 2.320 334 V HA 0.141 4.261 4.120 -0.000 0.000 0.265 334 V C 1.171 177.307 176.094 0.069 0.000 1.048 334 V CA -0.236 62.091 62.300 0.044 0.000 0.865 334 V CB 1.020 32.818 31.823 -0.042 0.000 1.043 334 V HN 0.200 nan 8.190 nan 0.000 0.474 335 R N 2.487 123.051 120.500 0.106 0.000 2.070 335 R HA -0.067 4.272 4.340 -0.000 0.000 0.233 335 R C 0.705 177.061 176.300 0.093 0.000 1.137 335 R CA 1.343 57.498 56.100 0.092 0.000 0.945 335 R CB 0.160 30.534 30.300 0.123 0.000 0.845 335 R HN 0.733 nan 8.270 nan 0.000 0.430 336 H N -1.552 117.556 119.070 0.063 0.000 3.016 336 H HA 0.447 5.003 4.556 -0.000 0.000 0.362 336 H C -1.740 173.600 175.328 0.021 0.000 1.233 336 H CA -0.822 55.204 56.048 -0.037 0.000 1.124 336 H CB 1.988 31.681 29.762 -0.115 0.000 1.850 336 H HN -0.088 nan 8.280 nan 0.000 0.549 337 V N 4.159 124.307 119.914 0.389 0.000 2.686 337 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 337 V C -1.258 174.872 176.094 0.060 0.000 1.065 337 V CA -0.670 61.787 62.300 0.261 0.000 0.894 337 V CB 1.687 33.618 31.823 0.180 0.000 1.004 337 V HN 0.583 nan 8.190 nan 0.000 0.424 338 Y N 4.431 124.923 120.300 0.321 0.000 2.335 338 Y HA 0.752 5.302 4.550 -0.000 0.000 0.338 338 Y C -0.616 175.554 175.900 0.450 0.000 0.977 338 Y CA -0.884 57.397 58.100 0.302 0.000 1.114 338 Y CB 1.545 40.142 38.460 0.228 0.000 1.182 338 Y HN 0.636 nan 8.280 nan 0.000 0.463 339 Y N 4.894 125.467 120.300 0.455 0.000 2.264 339 Y HA 0.248 4.798 4.550 -0.000 0.000 0.315 339 Y C -2.540 173.443 175.900 0.140 0.000 1.262 339 Y CA -2.336 55.931 58.100 0.278 0.000 1.176 339 Y CB 1.902 40.469 38.460 0.179 0.000 1.283 339 Y HN 0.282 nan 8.280 nan 0.000 0.405 340 P HA -0.103 nan 4.420 nan 0.000 0.222 340 P C 1.344 178.352 177.300 -0.487 0.000 1.142 340 P CA 2.198 64.984 63.100 -0.523 0.000 0.788 340 P CB 0.265 31.812 31.700 -0.255 0.000 0.767 341 G N -0.852 107.402 108.800 -0.911 0.000 2.403 341 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.216 341 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.216 341 G C 0.565 175.262 174.900 -0.339 0.000 1.154 341 G CA 0.129 44.556 45.100 -1.121 0.000 0.784 341 G HN 0.215 nan 8.290 nan 0.000 0.538 342 L N 0.412 121.576 121.223 -0.098 0.000 2.453 342 L HA 0.154 4.494 4.340 -0.000 0.000 0.261 342 L C 1.686 178.216 176.870 -0.566 0.000 1.179 342 L CA -0.457 54.265 54.840 -0.195 0.000 0.813 342 L CB 0.762 42.816 42.059 -0.008 0.000 1.110 342 L HN 0.181 nan 8.230 nan 0.000 0.466 343 Q N 0.528 119.969 119.800 -0.597 0.000 2.245 343 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 343 Q C 1.953 177.838 176.000 -0.191 0.000 0.955 343 Q CA 1.261 56.683 55.803 -0.636 0.000 0.870 343 Q CB 0.000 28.551 28.738 -0.312 0.000 0.945 343 Q HN 0.831 nan 8.270 nan 0.000 0.461 344 S N 0.468 116.100 115.700 -0.112 0.000 2.465 344 S HA -0.123 4.347 4.470 -0.000 0.000 0.241 344 S C 0.814 175.450 174.600 0.059 0.000 1.000 344 S CA 0.508 58.689 58.200 -0.031 0.000 0.964 344 S CB -0.418 62.749 63.200 -0.055 0.000 0.763 344 S HN 0.373 nan 8.310 nan 0.000 0.512 345 H N 3.144 122.227 119.070 0.022 0.000 2.722 345 H HA 0.179 4.735 4.556 -0.000 0.000 0.328 345 H C -1.867 173.560 175.328 0.165 0.000 1.067 345 H CA -1.864 54.252 56.048 0.114 0.000 1.447 345 H CB 1.160 31.005 29.762 0.138 0.000 1.469 345 H HN -0.063 nan 8.280 nan 0.000 0.544 346 P HA -0.204 nan 4.420 nan 0.000 0.214 346 P C 0.622 178.182 177.300 0.433 0.000 1.172 346 P CA 1.638 64.866 63.100 0.212 0.000 0.925 346 P CB 0.262 32.004 31.700 0.071 0.000 0.793 347 E N -1.568 118.942 120.200 0.516 0.000 2.359 347 E HA -0.075 4.275 4.350 -0.000 0.000 0.187 347 E C 1.350 178.039 176.600 0.149 0.000 1.081 347 E CA 0.019 56.571 56.400 0.252 0.000 0.929 347 E CB -1.079 28.692 29.700 0.117 0.000 1.086 347 E HN 0.439 nan 8.360 nan 0.000 0.462 348 H N 3.261 122.506 119.070 0.293 0.000 2.321 348 H HA -0.230 4.326 4.556 -0.000 0.000 0.295 348 H C 2.116 177.537 175.328 0.154 0.000 1.102 348 H CA 2.731 58.874 56.048 0.158 0.000 1.266 348 H CB -0.109 29.761 29.762 0.181 0.000 1.363 348 H HN 0.416 nan 8.280 nan 0.000 0.492 349 H N -0.382 118.672 119.070 -0.026 0.000 2.352 349 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 349 H C 2.421 177.707 175.328 -0.070 0.000 1.097 349 H CA 1.650 57.647 56.048 -0.085 0.000 1.311 349 H CB -1.014 28.759 29.762 0.018 0.000 1.377 349 H HN 0.514 nan 8.280 nan 0.000 0.504 350 I N 1.338 121.548 120.570 -0.599 0.000 2.252 350 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 350 I C 3.087 179.091 176.117 -0.190 0.000 1.102 350 I CA 0.966 62.047 61.300 -0.364 0.000 1.385 350 I CB -0.580 37.199 38.000 -0.369 0.000 1.064 350 I HN 0.297 nan 8.210 nan 0.000 0.414 351 A N 1.786 124.510 122.820 -0.159 0.000 1.873 351 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 351 A C 2.359 179.908 177.584 -0.057 0.000 1.193 351 A CA 2.085 54.087 52.037 -0.059 0.000 0.629 351 A CB -0.596 18.465 19.000 0.103 0.000 0.826 351 A HN 0.396 nan 8.150 nan 0.000 0.447 352 K N -0.022 120.338 120.400 -0.067 0.000 2.097 352 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 352 K C 2.139 178.701 176.600 -0.063 0.000 1.049 352 K CA 1.653 57.916 56.287 -0.039 0.000 0.933 352 K CB -0.243 32.197 32.500 -0.100 0.000 0.717 352 K HN 0.755 nan 8.250 nan 0.000 0.442 353 K N 1.588 121.945 120.400 -0.072 0.000 2.148 353 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 353 K C 1.929 178.492 176.600 -0.062 0.000 1.050 353 K CA 1.658 57.913 56.287 -0.053 0.000 0.942 353 K CB 0.022 32.497 32.500 -0.042 0.000 0.724 353 K HN 0.294 nan 8.250 nan 0.000 0.446 354 Q N -0.478 119.271 119.800 -0.086 0.000 2.316 354 Q HA 0.269 4.609 4.340 -0.000 0.000 0.235 354 Q C 0.464 176.393 176.000 -0.119 0.000 0.863 354 Q CA -0.274 55.480 55.803 -0.083 0.000 0.939 354 Q CB 0.278 28.975 28.738 -0.068 0.000 1.108 354 Q HN 0.183 nan 8.270 nan 0.000 0.522 355 M N 1.178 120.669 119.600 -0.182 0.000 2.654 355 M HA 0.293 4.773 4.480 -0.000 0.000 0.310 355 M C 0.345 176.453 176.300 -0.320 0.000 1.211 355 M CA -0.120 55.009 55.300 -0.285 0.000 0.947 355 M CB 2.062 34.390 32.600 -0.453 0.000 1.647 355 M HN 0.150 nan 8.290 nan 0.000 0.481 356 T N -2.636 111.718 114.554 -0.334 0.000 3.043 356 T HA 0.470 4.820 4.350 -0.000 0.000 0.272 356 T C 0.246 174.750 174.700 -0.328 0.000 0.990 356 T CA 0.087 62.035 62.100 -0.254 0.000 0.897 356 T CB 0.222 69.007 68.868 -0.137 0.000 1.111 356 T HN 0.823 nan 8.240 nan 0.000 0.529 357 G N -0.009 108.457 108.800 -0.557 0.000 2.721 357 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 357 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 357 G C -1.229 173.110 174.900 -0.934 0.000 1.383 357 G CA -0.905 43.900 45.100 -0.492 0.000 0.788 357 G HN 0.121 nan 8.290 nan 0.000 0.500 358 F N 0.594 120.539 119.950 -0.009 0.000 2.856 358 F HA 0.517 5.044 4.527 -0.000 0.000 0.333 358 F C 1.173 176.948 175.800 -0.041 0.000 1.200 358 F CA 0.043 57.943 58.000 -0.167 0.000 1.128 358 F CB 0.943 39.667 39.000 -0.460 0.000 1.172 358 F HN 1.150 nan 8.300 nan 0.000 0.511 359 G N 0.736 109.632 108.800 0.160 0.000 2.877 359 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.279 359 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.279 359 G C 0.767 175.942 174.900 0.459 0.000 1.431 359 G CA -0.314 44.912 45.100 0.211 0.000 0.883 359 G HN 0.747 nan 8.290 nan 0.000 0.547 360 G N -0.658 108.460 108.800 0.530 0.000 3.575 360 G HA2 0.713 4.673 3.960 -0.000 0.000 0.273 360 G HA3 0.713 4.673 3.960 -0.000 0.000 0.273 360 G C 0.431 175.745 174.900 0.690 0.000 1.053 360 G CA 1.218 46.692 45.100 0.624 0.000 0.803 360 G HN 1.854 nan 8.290 nan 0.000 0.528 361 A N 0.214 123.410 122.820 0.628 0.000 2.305 361 A HA 0.785 5.105 4.320 -0.000 0.000 0.322 361 A C -0.956 176.888 177.584 0.433 0.000 1.187 361 A CA -0.443 51.849 52.037 0.425 0.000 0.825 361 A CB 1.820 20.993 19.000 0.289 0.000 1.164 361 A HN 0.352 nan 8.150 nan 0.000 0.498 362 V N 1.791 121.894 119.914 0.314 0.000 2.668 362 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 362 V C -0.052 176.256 176.094 0.358 0.000 1.071 362 V CA -0.462 62.080 62.300 0.403 0.000 0.894 362 V CB 2.094 34.179 31.823 0.437 0.000 1.008 362 V HN 0.894 nan 8.190 nan 0.000 0.425 363 S N 4.603 120.527 115.700 0.375 0.000 2.501 363 S HA 0.945 5.415 4.470 -0.000 0.000 0.301 363 S C -0.925 174.020 174.600 0.574 0.000 1.096 363 S CA -0.459 57.901 58.200 0.266 0.000 1.063 363 S CB 1.206 64.436 63.200 0.050 0.000 1.042 363 S HN 0.712 nan 8.310 nan 0.000 0.494 364 F N -0.239 119.924 119.950 0.356 0.000 2.665 364 F HA 0.583 5.110 4.527 -0.000 0.000 0.308 364 F C -0.999 174.981 175.800 0.300 0.000 1.112 364 F CA -1.087 57.136 58.000 0.371 0.000 0.972 364 F CB 0.923 40.069 39.000 0.244 0.000 1.295 364 F HN 0.375 nan 8.300 nan 0.000 0.440 365 E N 2.360 122.838 120.200 0.465 0.000 2.197 365 E HA 0.553 4.903 4.350 -0.000 0.000 0.281 365 E C -0.997 175.796 176.600 0.321 0.000 0.995 365 E CA -1.166 55.416 56.400 0.303 0.000 0.808 365 E CB 2.747 32.622 29.700 0.292 0.000 1.093 365 E HN 0.476 nan 8.360 nan 0.000 0.394 366 V N 2.005 122.058 119.914 0.232 0.000 2.644 366 V HA -0.007 4.113 4.120 -0.000 0.000 0.295 366 V C 0.226 176.387 176.094 0.112 0.000 1.053 366 V CA -0.443 61.956 62.300 0.166 0.000 0.987 366 V CB 1.407 33.299 31.823 0.115 0.000 1.006 366 V HN 0.710 nan 8.190 nan 0.000 0.472 367 D N 2.891 123.337 120.400 0.077 0.000 2.597 367 D HA 0.454 5.094 4.640 -0.000 0.000 0.228 367 D C 0.365 176.699 176.300 0.057 0.000 1.120 367 D CA 0.901 54.940 54.000 0.064 0.000 1.083 367 D CB -0.443 40.388 40.800 0.050 0.000 1.116 367 D HN 0.806 nan 8.370 nan 0.000 0.487 368 G N 1.509 110.349 108.800 0.067 0.000 2.494 368 G HA2 0.277 4.237 3.960 -0.000 0.000 0.308 368 G HA3 0.277 4.237 3.960 -0.000 0.000 0.308 368 G C -1.489 173.453 174.900 0.070 0.000 1.263 368 G CA -0.641 44.497 45.100 0.064 0.000 0.840 368 G HN 0.316 nan 8.290 nan 0.000 0.479 369 D N -0.642 119.799 120.400 0.068 0.000 2.449 369 D HA 0.313 4.953 4.640 -0.000 0.000 0.250 369 D C 1.532 177.878 176.300 0.078 0.000 1.050 369 D CA -0.791 53.252 54.000 0.071 0.000 1.024 369 D CB 1.388 42.225 40.800 0.063 0.000 1.218 369 D HN 0.361 nan 8.370 nan 0.000 0.566 370 L N -0.051 121.223 121.223 0.085 0.000 1.987 370 L HA -0.245 4.095 4.340 -0.000 0.000 0.230 370 L C 2.172 179.081 176.870 0.064 0.000 1.089 370 L CA 1.803 56.696 54.840 0.088 0.000 0.802 370 L CB -0.900 41.233 42.059 0.123 0.000 0.905 370 L HN 0.492 nan 8.230 nan 0.000 0.441 371 L N -0.159 121.100 121.223 0.059 0.000 2.021 371 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 371 L C 2.631 179.531 176.870 0.051 0.000 1.074 371 L CA 2.515 57.380 54.840 0.042 0.000 0.760 371 L CB -1.527 40.558 42.059 0.044 0.000 0.889 371 L HN 0.437 nan 8.230 nan 0.000 0.433 372 T N -0.941 113.652 114.554 0.065 0.000 2.674 372 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 372 T C 1.797 176.566 174.700 0.114 0.000 1.039 372 T CA 1.998 64.146 62.100 0.079 0.000 1.150 372 T CB -0.270 68.642 68.868 0.074 0.000 0.864 372 T HN 0.381 nan 8.240 nan 0.000 0.427 373 T N 2.191 116.816 114.554 0.120 0.000 2.685 373 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 373 T C 2.298 177.104 174.700 0.176 0.000 1.034 373 T CA 1.406 63.610 62.100 0.174 0.000 1.149 373 T CB -0.678 68.269 68.868 0.132 0.000 0.860 373 T HN 0.454 nan 8.240 nan 0.000 0.449 374 A N 1.546 124.415 122.820 0.080 0.000 1.883 374 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 374 A C 2.248 179.854 177.584 0.036 0.000 1.186 374 A CA 1.868 53.917 52.037 0.019 0.000 0.624 374 A CB -0.617 18.369 19.000 -0.024 0.000 0.822 374 A HN 0.415 nan 8.150 nan 0.000 0.444 375 K N -1.593 118.848 120.400 0.069 0.000 2.173 375 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 375 K C 1.736 178.417 176.600 0.135 0.000 1.046 375 K CA 1.774 58.108 56.287 0.078 0.000 0.929 375 K CB -0.346 32.206 32.500 0.086 0.000 0.720 375 K HN 0.537 nan 8.250 nan 0.000 0.453 376 F N 1.344 121.312 119.950 0.029 0.000 2.039 376 F HA -0.210 4.317 4.527 -0.000 0.000 0.294 376 F C 2.072 177.899 175.800 0.045 0.000 1.130 376 F CA 1.743 59.773 58.000 0.050 0.000 1.189 376 F CB -1.150 37.901 39.000 0.085 0.000 0.983 376 F HN -0.118 nan 8.300 nan 0.000 0.471 377 V N -0.161 119.480 119.914 -0.455 0.000 2.380 377 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 377 V C 2.028 177.941 176.094 -0.303 0.000 1.063 377 V CA 2.597 64.555 62.300 -0.569 0.000 1.055 377 V CB -1.139 30.474 31.823 -0.349 0.000 0.657 377 V HN 0.327 nan 8.190 nan 0.000 0.455 378 D N 0.956 121.261 120.400 -0.158 0.000 2.178 378 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 378 D C 2.224 178.477 176.300 -0.078 0.000 0.980 378 D CA 1.800 55.741 54.000 -0.098 0.000 0.842 378 D CB -0.302 40.467 40.800 -0.051 0.000 0.948 378 D HN 0.660 nan 8.370 nan 0.000 0.472 379 A N 0.239 123.026 122.820 -0.056 0.000 1.929 379 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 379 A C 1.223 178.786 177.584 -0.035 0.000 1.176 379 A CA 0.159 52.192 52.037 -0.006 0.000 0.628 379 A CB -0.515 18.537 19.000 0.086 0.000 0.816 379 A HN 0.188 nan 8.150 nan 0.000 0.444 380 L N 0.012 121.170 121.223 -0.109 0.000 2.529 380 L HA -0.049 4.291 4.340 -0.000 0.000 0.287 380 L C 1.280 178.098 176.870 -0.088 0.000 1.241 380 L CA 0.279 55.064 54.840 -0.093 0.000 0.857 380 L CB 0.311 42.258 42.059 -0.187 0.000 1.113 380 L HN 0.314 nan 8.230 nan 0.000 0.504 381 K N 2.453 122.816 120.400 -0.061 0.000 2.464 381 K HA 0.246 4.566 4.320 -0.000 0.000 0.206 381 K C 1.358 177.884 176.600 -0.123 0.000 1.186 381 K CA 0.267 56.503 56.287 -0.085 0.000 0.990 381 K CB 0.807 33.278 32.500 -0.049 0.000 1.003 381 K HN 0.519 nan 8.250 nan 0.000 0.562 382 I N 2.168 122.683 120.570 -0.091 0.000 2.681 382 I HA 0.017 4.187 4.170 -0.000 0.000 0.247 382 I C -1.584 174.416 176.117 -0.194 0.000 1.091 382 I CA -0.458 60.777 61.300 -0.108 0.000 1.442 382 I CB -0.566 37.439 38.000 0.009 0.000 1.219 382 I HN -0.046 nan 8.210 nan 0.000 0.451 383 P HA -0.012 nan 4.420 nan 0.000 0.272 383 P C -1.376 175.771 177.300 -0.256 0.000 1.223 383 P CA 0.440 63.427 63.100 -0.188 0.000 0.784 383 P CB 0.335 31.814 31.700 -0.369 0.000 0.923 384 Y N 0.371 120.585 120.300 -0.142 0.000 2.310 384 Y HA 0.320 4.870 4.550 -0.000 0.000 0.326 384 Y C 1.080 176.884 175.900 -0.160 0.000 1.151 384 Y CA -0.432 57.595 58.100 -0.123 0.000 1.195 384 Y CB 0.745 39.153 38.460 -0.086 0.000 1.210 384 Y HN 0.132 nan 8.280 nan 0.000 0.483 385 I N 3.697 124.280 120.570 0.022 0.000 2.308 385 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 385 I C 0.038 176.139 176.117 -0.027 0.000 1.078 385 I CA 0.141 61.407 61.300 -0.057 0.000 1.292 385 I CB -0.297 37.654 38.000 -0.082 0.000 1.423 385 I HN 0.682 nan 8.210 nan 0.000 0.493 386 A N 7.252 130.048 122.820 -0.040 0.000 2.522 386 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 386 A C -2.861 174.710 177.584 -0.021 0.000 1.039 386 A CA -1.005 51.011 52.037 -0.034 0.000 0.643 386 A CB 0.773 19.748 19.000 -0.041 0.000 1.310 386 A HN 0.360 nan 8.150 nan 0.000 0.436 387 P HA 0.440 nan 4.420 nan 0.000 0.327 387 P C 0.623 177.948 177.300 0.042 0.000 1.342 387 P CA 1.028 64.150 63.100 0.037 0.000 0.761 387 P CB 0.153 31.873 31.700 0.033 0.000 1.675 388 S N -2.321 113.413 115.700 0.057 0.000 3.722 388 S HA -0.039 4.431 4.470 -0.000 0.000 0.687 388 S C -0.721 173.897 174.600 0.029 0.000 1.930 388 S CA 0.796 58.931 58.200 -0.108 0.000 2.028 388 S CB -1.393 61.696 63.200 -0.184 0.000 0.336 388 S HN 0.610 nan 8.310 nan 0.000 1.368 389 F N -2.825 117.011 119.950 -0.190 0.000 2.915 389 F HA 0.607 5.134 4.527 -0.000 0.000 0.325 389 F C 0.817 176.342 175.800 -0.458 0.000 1.146 389 F CA -0.058 57.808 58.000 -0.224 0.000 0.892 389 F CB 0.576 39.495 39.000 -0.134 0.000 1.321 389 F HN 1.819 nan 8.300 nan 0.000 0.450 390 G N -0.484 108.145 108.800 -0.284 0.000 2.176 390 G HA2 0.203 4.163 3.960 -0.000 0.000 0.232 390 G HA3 0.203 4.163 3.960 -0.000 0.000 0.232 390 G C 0.347 175.098 174.900 -0.247 0.000 0.986 390 G CA 0.025 44.627 45.100 -0.830 0.000 0.643 390 G HN 1.798 nan 8.290 nan 0.000 0.522 391 G N -1.265 107.452 108.800 -0.139 0.000 2.504 391 G HA2 0.433 4.393 3.960 -0.000 0.000 0.288 391 G HA3 0.433 4.393 3.960 -0.000 0.000 0.288 391 G C 1.309 176.200 174.900 -0.014 0.000 1.182 391 G CA 0.395 45.446 45.100 -0.083 0.000 0.894 391 G HN 0.641 nan 8.290 nan 0.000 0.521 392 C N -0.204 119.044 119.300 -0.088 0.000 2.403 392 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 392 C C 1.293 176.314 174.990 0.053 0.000 1.269 392 C CA 0.630 59.622 59.018 -0.044 0.000 1.774 392 C CB -0.995 26.653 27.740 -0.152 0.000 1.993 392 C HN 0.666 nan 8.230 nan 0.000 0.496 393 E N 0.850 121.087 120.200 0.062 0.000 2.331 393 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 393 E C 0.069 176.767 176.600 0.164 0.000 1.036 393 E CA 0.149 56.637 56.400 0.147 0.000 0.864 393 E CB 0.584 30.407 29.700 0.204 0.000 1.035 393 E HN 0.175 nan 8.360 nan 0.000 0.408 394 S N 1.852 117.664 115.700 0.187 0.000 2.580 394 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 394 S C 0.062 174.689 174.600 0.045 0.000 1.329 394 S CA -0.362 57.939 58.200 0.169 0.000 1.036 394 S CB 0.191 63.549 63.200 0.264 0.000 0.919 394 S HN 0.306 nan 8.310 nan 0.000 0.515 395 I N 2.108 122.620 120.570 -0.096 0.000 2.769 395 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 395 I C -0.824 175.020 176.117 -0.455 0.000 1.128 395 I CA -1.019 60.177 61.300 -0.173 0.000 1.031 395 I CB 2.099 40.077 38.000 -0.037 0.000 1.235 395 I HN 0.331 nan 8.210 nan 0.000 0.423 396 V N 0.610 120.271 119.914 -0.423 0.000 3.130 396 V HA 0.853 4.973 4.120 -0.000 0.000 0.310 396 V C -1.427 174.516 176.094 -0.251 0.000 1.158 396 V CA -0.537 61.476 62.300 -0.479 0.000 1.029 396 V CB 2.293 33.747 31.823 -0.615 0.000 1.057 396 V HN 0.914 nan 8.190 nan 0.000 0.436 397 D N 0.694 120.972 120.400 -0.204 0.000 2.694 397 D HA 0.206 4.846 4.640 -0.000 0.000 0.260 397 D C -1.442 174.790 176.300 -0.113 0.000 1.250 397 D CA -0.508 53.414 54.000 -0.129 0.000 0.763 397 D CB 2.240 42.997 40.800 -0.071 0.000 1.311 397 D HN 0.612 nan 8.370 nan 0.000 0.420 398 Q N 1.005 120.757 119.800 -0.080 0.000 2.644 398 Q HA 0.300 4.640 4.340 -0.000 0.000 0.245 398 Q C -1.823 174.179 176.000 0.002 0.000 1.064 398 Q CA -2.001 53.771 55.803 -0.052 0.000 0.860 398 Q CB 1.453 30.159 28.738 -0.053 0.000 1.145 398 Q HN 0.175 nan 8.270 nan 0.000 0.515 399 P HA -0.361 nan 4.420 nan 0.000 0.226 399 P C 0.942 178.372 177.300 0.217 0.000 1.154 399 P CA 2.236 65.400 63.100 0.107 0.000 0.918 399 P CB 0.201 31.894 31.700 -0.012 0.000 0.790 400 A N -1.659 121.240 122.820 0.131 0.000 1.958 400 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 400 A C 2.207 180.022 177.584 0.385 0.000 1.178 400 A CA 2.304 54.477 52.037 0.227 0.000 0.642 400 A CB -1.465 17.647 19.000 0.186 0.000 0.816 400 A HN 0.241 nan 8.150 nan 0.000 0.453 401 I N -3.155 117.546 120.570 0.219 0.000 2.900 401 I HA -0.015 4.155 4.170 -0.000 0.000 0.251 401 I C 2.340 178.520 176.117 0.105 0.000 1.102 401 I CA 0.776 62.145 61.300 0.114 0.000 1.457 401 I CB -0.341 37.512 38.000 -0.245 0.000 1.285 401 I HN 0.229 nan 8.210 nan 0.000 0.459 402 M N 1.398 121.023 119.600 0.041 0.000 2.128 402 M HA -0.258 4.222 4.480 -0.000 0.000 0.253 402 M C 1.433 177.754 176.300 0.035 0.000 1.079 402 M CA 2.084 57.397 55.300 0.021 0.000 1.082 402 M CB -0.593 32.015 32.600 0.013 0.000 1.335 402 M HN 0.358 nan 8.290 nan 0.000 0.401 403 S N -3.741 112.008 115.700 0.082 0.000 3.088 403 S HA 0.249 4.719 4.470 -0.000 0.000 0.249 403 S C 0.128 174.569 174.600 -0.266 0.000 0.877 403 S CA -0.611 57.535 58.200 -0.089 0.000 1.184 403 S CB -0.529 62.548 63.200 -0.205 0.000 1.170 403 S HN 0.468 nan 8.310 nan 0.000 0.603 404 Y N -0.831 119.530 120.300 0.101 0.000 2.729 404 Y HA 0.366 4.916 4.550 -0.000 0.000 0.266 404 Y C 1.144 177.145 175.900 0.169 0.000 1.064 404 Y CA -1.137 57.030 58.100 0.112 0.000 1.251 404 Y CB 0.131 38.654 38.460 0.106 0.000 1.379 404 Y HN 0.492 nan 8.280 nan 0.000 0.569 405 W N 2.956 124.319 121.300 0.105 0.000 2.387 405 W HA -0.188 4.472 4.660 -0.000 0.000 0.272 405 W C 1.208 177.756 176.519 0.048 0.000 1.224 405 W CA 2.035 59.420 57.345 0.067 0.000 1.210 405 W CB 0.218 29.699 29.460 0.035 0.000 1.125 405 W HN 0.341 nan 8.180 nan 0.000 0.572 406 D N 0.378 120.822 120.400 0.072 0.000 2.310 406 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 406 D C 0.942 177.201 176.300 -0.069 0.000 0.965 406 D CA 0.780 54.764 54.000 -0.026 0.000 0.879 406 D CB -0.550 40.249 40.800 -0.002 0.000 0.921 406 D HN 0.149 nan 8.370 nan 0.000 0.510 407 L N 0.909 122.113 121.223 -0.032 0.000 2.365 407 L HA 0.252 4.592 4.340 -0.000 0.000 0.267 407 L C 0.823 177.625 176.870 -0.114 0.000 1.033 407 L CA -0.969 53.861 54.840 -0.018 0.000 0.802 407 L CB 1.600 43.729 42.059 0.117 0.000 1.267 407 L HN -0.023 nan 8.230 nan 0.000 0.457 408 S N -0.544 115.103 115.700 -0.088 0.000 2.601 408 S HA 0.049 4.518 4.470 -0.000 0.000 0.271 408 S C 0.565 175.110 174.600 -0.092 0.000 1.305 408 S CA -0.540 57.589 58.200 -0.119 0.000 1.022 408 S CB 1.546 64.695 63.200 -0.085 0.000 0.940 408 S HN 0.656 nan 8.310 nan 0.000 0.525 409 Q N 2.289 122.027 119.800 -0.103 0.000 2.217 409 Q HA -0.195 4.145 4.340 -0.000 0.000 0.209 409 Q C 1.742 177.719 176.000 -0.038 0.000 0.988 409 Q CA 2.585 58.355 55.803 -0.055 0.000 0.878 409 Q CB -0.677 28.037 28.738 -0.041 0.000 0.909 409 Q HN 0.850 nan 8.270 nan 0.000 0.424 410 S N 0.464 116.135 115.700 -0.049 0.000 2.325 410 S HA -0.097 4.373 4.470 -0.000 0.000 0.214 410 S C 1.523 176.078 174.600 -0.074 0.000 1.031 410 S CA 0.887 59.055 58.200 -0.052 0.000 0.972 410 S CB -0.616 62.554 63.200 -0.049 0.000 0.908 410 S HN 0.427 nan 8.310 nan 0.000 0.453 411 D N 1.374 121.728 120.400 -0.077 0.000 2.228 411 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 411 D C 2.070 178.291 176.300 -0.131 0.000 0.988 411 D CA 0.803 54.736 54.000 -0.111 0.000 0.864 411 D CB -0.244 40.524 40.800 -0.054 0.000 0.928 411 D HN 0.318 nan 8.370 nan 0.000 0.469 412 R N 0.430 120.904 120.500 -0.043 0.000 2.073 412 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 412 R C 2.280 178.543 176.300 -0.061 0.000 1.134 412 R CA 1.226 57.327 56.100 0.002 0.000 0.952 412 R CB -0.327 29.988 30.300 0.025 0.000 0.850 412 R HN 0.095 nan 8.270 nan 0.000 0.433 413 A N 1.309 124.090 122.820 -0.065 0.000 2.070 413 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 413 A C 1.981 179.500 177.584 -0.108 0.000 1.159 413 A CA 1.290 53.294 52.037 -0.056 0.000 0.656 413 A CB -0.401 18.575 19.000 -0.041 0.000 0.800 413 A HN 0.248 nan 8.150 nan 0.000 0.453 414 K N -1.699 118.558 120.400 -0.238 0.000 2.286 414 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 414 K C 0.411 176.779 176.600 -0.388 0.000 1.045 414 K CA 1.589 57.644 56.287 -0.387 0.000 0.935 414 K CB -0.187 31.932 32.500 -0.635 0.000 0.737 414 K HN 0.644 nan 8.250 nan 0.000 0.460 415 Y N -1.603 118.707 120.300 0.017 0.000 2.500 415 Y HA 0.280 4.830 4.550 -0.000 0.000 0.246 415 Y C 1.249 177.198 175.900 0.083 0.000 1.146 415 Y CA -0.096 58.026 58.100 0.037 0.000 1.230 415 Y CB 1.136 39.595 38.460 -0.002 0.000 1.214 415 Y HN 0.180 nan 8.280 nan 0.000 0.526 416 G N 0.347 109.234 108.800 0.146 0.000 2.175 416 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 416 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 416 G C -0.017 175.003 174.900 0.201 0.000 0.982 416 G CA -0.081 45.112 45.100 0.154 0.000 0.641 416 G HN 0.103 nan 8.290 nan 0.000 0.527 417 I N 2.555 123.162 120.570 0.062 0.000 2.574 417 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 417 I C 0.885 176.996 176.117 -0.010 0.000 1.131 417 I CA 0.412 61.666 61.300 -0.077 0.000 1.352 417 I CB -0.363 37.407 38.000 -0.384 0.000 1.431 417 I HN 0.103 nan 8.210 nan 0.000 0.543 418 M N 4.905 124.528 119.600 0.039 0.000 2.367 418 M HA 0.228 4.708 4.480 -0.000 0.000 0.339 418 M C 0.898 177.235 176.300 0.061 0.000 1.177 418 M CA -0.533 54.801 55.300 0.057 0.000 1.068 418 M CB 1.096 33.745 32.600 0.081 0.000 1.602 418 M HN 0.301 nan 8.290 nan 0.000 0.457 419 D N 0.573 121.022 120.400 0.082 0.000 2.403 419 D HA -0.080 4.560 4.640 -0.000 0.000 0.227 419 D C 1.239 177.588 176.300 0.082 0.000 0.995 419 D CA 0.801 54.861 54.000 0.100 0.000 0.928 419 D CB -0.178 40.695 40.800 0.122 0.000 0.887 419 D HN 0.589 nan 8.370 nan 0.000 0.529 420 N N -0.216 118.533 118.700 0.081 0.000 2.197 420 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 420 N C 0.539 176.091 175.510 0.071 0.000 1.030 420 N CA -0.289 52.816 53.050 0.091 0.000 0.851 420 N CB 0.209 38.762 38.487 0.110 0.000 1.003 420 N HN 0.032 nan 8.380 nan 0.000 0.430 421 L N 2.280 123.538 121.223 0.057 0.000 2.628 421 L HA -0.018 4.322 4.340 -0.000 0.000 0.292 421 L C -0.827 175.980 176.870 -0.105 0.000 1.250 421 L CA 0.802 55.641 54.840 -0.002 0.000 0.892 421 L CB 0.439 42.490 42.059 -0.014 0.000 1.138 421 L HN -0.183 nan 8.230 nan 0.000 0.502 422 V N 6.334 126.087 119.914 -0.269 0.000 2.623 422 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 422 V C -0.146 175.697 176.094 -0.418 0.000 1.054 422 V CA -0.803 61.270 62.300 -0.378 0.000 0.882 422 V CB 1.999 33.503 31.823 -0.532 0.000 1.002 422 V HN 0.754 nan 8.190 nan 0.000 0.424 423 R N 3.408 123.771 120.500 -0.227 0.000 2.407 423 R HA 0.597 4.937 4.340 -0.000 0.000 0.303 423 R C -1.495 174.765 176.300 -0.065 0.000 0.981 423 R CA -0.484 55.542 56.100 -0.123 0.000 0.905 423 R CB 1.828 32.074 30.300 -0.091 0.000 1.099 423 R HN 0.540 nan 8.270 nan 0.000 0.459 424 F N 1.325 121.196 119.950 -0.131 0.000 2.553 424 F HA 0.188 4.715 4.527 -0.000 0.000 0.335 424 F C -0.326 175.281 175.800 -0.323 0.000 1.148 424 F CA -0.735 57.124 58.000 -0.234 0.000 0.963 424 F CB 1.955 40.789 39.000 -0.278 0.000 1.217 424 F HN 0.343 nan 8.300 nan 0.000 0.441 425 S N 6.888 122.606 115.700 0.029 0.000 2.464 425 S HA 0.394 4.864 4.470 -0.000 0.000 0.313 425 S C -0.541 174.234 174.600 0.292 0.000 1.078 425 S CA -0.417 57.890 58.200 0.178 0.000 1.096 425 S CB -0.668 62.647 63.200 0.192 0.000 1.032 425 S HN 0.344 nan 8.310 nan 0.000 0.498 426 F N 3.930 124.216 119.950 0.560 0.000 2.557 426 F HA 0.302 4.829 4.527 -0.000 0.000 0.384 426 F C 1.630 177.633 175.800 0.338 0.000 1.057 426 F CA 0.283 58.556 58.000 0.454 0.000 1.169 426 F CB -0.098 39.060 39.000 0.265 0.000 1.070 426 F HN 0.660 nan 8.300 nan 0.000 0.554 427 G N 2.036 111.116 108.800 0.465 0.000 2.441 427 G HA2 0.169 4.129 3.960 -0.000 0.000 0.258 427 G HA3 0.169 4.129 3.960 -0.000 0.000 0.258 427 G C 0.561 175.624 174.900 0.271 0.000 1.487 427 G CA -0.367 44.914 45.100 0.301 0.000 1.058 427 G HN 0.489 nan 8.290 nan 0.000 0.552 428 V N -0.030 119.993 119.914 0.182 0.000 3.528 428 V HA 0.194 4.314 4.120 -0.000 0.000 0.294 428 V C 0.738 176.904 176.094 0.121 0.000 1.404 428 V CA 0.232 62.618 62.300 0.143 0.000 1.065 428 V CB -0.561 31.317 31.823 0.091 0.000 0.904 428 V HN 0.634 nan 8.190 nan 0.000 0.435 429 E N 0.935 121.215 120.200 0.132 0.000 2.478 429 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 429 E C 0.343 177.005 176.600 0.102 0.000 1.243 429 E CA 0.335 56.798 56.400 0.106 0.000 1.039 429 E CB 0.208 29.973 29.700 0.109 0.000 0.983 429 E HN 0.257 nan 8.360 nan 0.000 0.479 430 D N 0.226 120.675 120.400 0.082 0.000 2.389 430 D HA -0.044 4.596 4.640 -0.000 0.000 0.247 430 D C 0.559 176.916 176.300 0.096 0.000 1.128 430 D CA -0.008 54.047 54.000 0.092 0.000 0.884 430 D CB 0.411 41.254 40.800 0.072 0.000 1.194 430 D HN 0.340 nan 8.370 nan 0.000 0.441 431 F N 4.189 124.126 119.950 -0.023 0.000 2.024 431 F HA -0.333 4.194 4.527 -0.000 0.000 0.296 431 F C 1.928 177.699 175.800 -0.049 0.000 1.137 431 F CA 1.872 59.834 58.000 -0.064 0.000 1.200 431 F CB -0.007 38.942 39.000 -0.086 0.000 0.954 431 F HN 0.457 nan 8.300 nan 0.000 0.497 432 D N 0.297 120.737 120.400 0.066 0.000 2.154 432 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 432 D C 1.917 178.139 176.300 -0.130 0.000 1.003 432 D CA 2.021 55.994 54.000 -0.045 0.000 0.849 432 D CB -0.692 40.156 40.800 0.080 0.000 0.942 432 D HN 0.456 nan 8.370 nan 0.000 0.446 433 D N 0.431 120.796 120.400 -0.058 0.000 2.116 433 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 433 D C 2.486 178.743 176.300 -0.071 0.000 0.998 433 D CA 0.578 54.553 54.000 -0.041 0.000 0.836 433 D CB -0.251 40.549 40.800 0.001 0.000 0.951 433 D HN 0.227 nan 8.370 nan 0.000 0.449 434 L N 0.819 121.973 121.223 -0.114 0.000 1.988 434 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 434 L C 2.617 179.364 176.870 -0.205 0.000 1.071 434 L CA 1.300 56.082 54.840 -0.096 0.000 0.744 434 L CB -0.472 41.531 42.059 -0.092 0.000 0.893 434 L HN -0.023 nan 8.230 nan 0.000 0.433 435 K N 0.487 120.587 120.400 -0.500 0.000 2.015 435 K HA -0.298 4.022 4.320 -0.000 0.000 0.216 435 K C 2.083 178.547 176.600 -0.226 0.000 1.052 435 K CA 1.962 57.945 56.287 -0.508 0.000 0.937 435 K CB -0.326 31.668 32.500 -0.843 0.000 0.719 435 K HN 0.271 nan 8.250 nan 0.000 0.446 436 A N 1.336 124.052 122.820 -0.173 0.000 1.903 436 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 436 A C 1.953 179.519 177.584 -0.030 0.000 1.191 436 A CA 2.365 54.358 52.037 -0.073 0.000 0.638 436 A CB -1.085 17.885 19.000 -0.050 0.000 0.823 436 A HN 0.691 nan 8.150 nan 0.000 0.451 437 D N -0.220 120.168 120.400 -0.020 0.000 2.087 437 D HA -0.149 4.491 4.640 -0.000 0.000 0.192 437 D C 1.803 178.152 176.300 0.082 0.000 0.993 437 D CA 1.712 55.732 54.000 0.033 0.000 0.828 437 D CB -0.302 40.530 40.800 0.053 0.000 0.968 437 D HN 0.474 nan 8.370 nan 0.000 0.448 438 I N 0.152 120.778 120.570 0.094 0.000 2.087 438 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 438 I C 2.590 178.774 176.117 0.111 0.000 1.054 438 I CA 0.901 62.307 61.300 0.177 0.000 1.311 438 I CB -0.424 37.617 38.000 0.068 0.000 1.024 438 I HN 0.143 nan 8.210 nan 0.000 0.402 439 L N 0.209 121.434 121.223 0.002 0.000 1.971 439 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 439 L C 2.817 179.712 176.870 0.041 0.000 1.072 439 L CA 1.765 56.600 54.840 -0.008 0.000 0.758 439 L CB -0.955 41.106 42.059 0.004 0.000 0.889 439 L HN 0.436 nan 8.230 nan 0.000 0.433 440 Q N 0.766 120.596 119.800 0.050 0.000 2.152 440 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 440 Q C 2.043 178.100 176.000 0.094 0.000 0.985 440 Q CA 2.243 58.081 55.803 0.060 0.000 0.863 440 Q CB -0.182 28.582 28.738 0.044 0.000 0.904 440 Q HN 0.523 nan 8.270 nan 0.000 0.422 441 A N 0.539 123.447 122.820 0.148 0.000 2.121 441 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 441 A C 2.141 179.930 177.584 0.341 0.000 1.154 441 A CA 0.734 52.925 52.037 0.256 0.000 0.679 441 A CB -0.289 18.910 19.000 0.332 0.000 0.795 441 A HN 0.427 nan 8.150 nan 0.000 0.458 442 L N -1.112 120.193 121.223 0.136 0.000 2.253 442 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 442 L C 1.354 178.236 176.870 0.021 0.000 1.078 442 L CA 0.688 55.487 54.840 -0.068 0.000 0.805 442 L CB -0.400 41.430 42.059 -0.381 0.000 0.963 442 L HN 0.217 nan 8.230 nan 0.000 0.459 443 D N 0.039 120.476 120.400 0.062 0.000 2.354 443 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 443 D C 2.030 178.368 176.300 0.064 0.000 0.970 443 D CA 0.891 54.933 54.000 0.071 0.000 0.905 443 D CB -0.048 40.791 40.800 0.065 0.000 0.903 443 D HN 0.201 nan 8.370 nan 0.000 0.508 444 S N -0.186 115.562 115.700 0.079 0.000 2.537 444 S HA -0.026 4.444 4.470 -0.000 0.000 0.240 444 S C 1.174 175.814 174.600 0.068 0.000 0.981 444 S CA 0.408 58.654 58.200 0.077 0.000 0.948 444 S CB -0.194 63.069 63.200 0.104 0.000 0.759 444 S HN 0.349 nan 8.310 nan 0.000 0.531 445 I N 0.000 120.607 120.570 0.062 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.331 61.300 0.052 0.000 1.566 445 I CB 0.000 38.031 38.000 0.052 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494