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 2h07_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAA QIQGFFDIPV DNLYAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKERXXXXXX DATA SEQUENCE DRMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL F 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.542 175.510 0.053 0.000 1.280 3 N CA 0.000 53.102 53.050 0.086 0.000 0.885 3 N CB 0.000 38.584 38.487 0.161 0.000 1.341 4 I N 1.271 121.794 120.570 -0.077 0.000 2.437 4 I HA 0.486 4.656 4.170 -0.000 0.000 0.298 4 I C -1.075 175.013 176.117 -0.048 0.000 0.984 4 I CA -0.504 60.697 61.300 -0.166 0.000 1.214 4 I CB 0.870 38.563 38.000 -0.511 0.000 1.365 4 I HN -0.106 nan 8.210 nan 0.000 0.469 5 K N 8.275 128.712 120.400 0.062 0.000 2.482 5 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 5 K C -1.359 175.299 176.600 0.097 0.000 0.936 5 K CA -0.480 55.824 56.287 0.027 0.000 0.791 5 K CB 2.261 34.834 32.500 0.121 0.000 1.213 5 K HN 0.580 nan 8.250 nan 0.000 0.428 6 I N 3.839 124.350 120.570 -0.098 0.000 2.389 6 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 6 I C -0.610 175.397 176.117 -0.184 0.000 0.999 6 I CA -0.783 60.513 61.300 -0.007 0.000 1.129 6 I CB 0.844 38.822 38.000 -0.035 0.000 1.288 6 I HN 0.324 nan 8.210 nan 0.000 0.444 7 F N 3.335 123.322 119.950 0.061 0.000 2.556 7 F HA 0.602 5.129 4.527 -0.000 0.000 0.327 7 F C 0.495 176.326 175.800 0.052 0.000 1.059 7 F CA -0.575 57.453 58.000 0.045 0.000 0.953 7 F CB 2.102 41.122 39.000 0.034 0.000 1.227 7 F HN 0.326 nan 8.300 nan 0.000 0.478 8 S N -0.195 115.651 115.700 0.244 0.000 2.671 8 S HA 0.892 5.362 4.470 -0.000 0.000 0.299 8 S C -0.583 174.110 174.600 0.155 0.000 1.116 8 S CA -0.436 57.871 58.200 0.178 0.000 0.912 8 S CB 1.655 64.953 63.200 0.163 0.000 1.130 8 S HN 0.951 nan 8.310 nan 0.000 0.501 9 G N 0.478 109.350 108.800 0.120 0.000 2.473 9 G HA2 0.588 4.548 3.960 -0.000 0.000 0.321 9 G HA3 0.588 4.548 3.960 -0.000 0.000 0.321 9 G C -0.115 174.839 174.900 0.090 0.000 1.200 9 G CA 0.072 45.219 45.100 0.078 0.000 0.963 9 G HN 1.450 nan 8.290 nan 0.000 0.483 10 S N -0.412 115.328 115.700 0.066 0.000 3.018 10 S HA -0.290 4.180 4.470 -0.000 0.000 0.636 10 S C 2.122 176.778 174.600 0.093 0.000 2.973 10 S CA 1.192 59.432 58.200 0.066 0.000 3.169 10 S CB -1.028 62.200 63.200 0.046 0.000 0.332 10 S HN 1.888 nan 8.310 nan 0.000 1.796 11 S N 0.760 116.507 115.700 0.079 0.000 2.389 11 S HA -0.230 4.240 4.470 -0.000 0.000 0.231 11 S C 1.041 175.698 174.600 0.095 0.000 1.052 11 S CA 2.003 60.246 58.200 0.073 0.000 1.053 11 S CB -0.772 62.463 63.200 0.059 0.000 0.886 11 S HN 0.964 nan 8.310 nan 0.000 0.456 12 H N 1.194 120.272 119.070 0.014 0.000 3.001 12 H HA 0.131 4.687 4.556 -0.000 0.000 0.334 12 H C 0.622 175.959 175.328 0.016 0.000 1.034 12 H CA 1.122 57.178 56.048 0.013 0.000 1.420 12 H CB 0.460 30.228 29.762 0.009 0.000 1.405 12 H HN 0.464 nan 8.280 nan 0.000 0.593 13 Q N 2.759 122.244 119.800 -0.524 0.000 1.842 13 Q HA -0.051 4.289 4.340 -0.000 0.000 0.180 13 Q C 0.778 176.539 176.000 -0.397 0.000 0.751 13 Q CA 0.003 55.619 55.803 -0.311 0.000 0.861 13 Q CB 0.408 29.093 28.738 -0.088 0.000 1.223 13 Q HN 0.711 nan 8.270 nan 0.000 0.401 14 D N 1.586 121.651 120.400 -0.558 0.000 2.087 14 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 14 D C 1.723 177.903 176.300 -0.199 0.000 0.993 14 D CA 1.296 55.120 54.000 -0.294 0.000 0.828 14 D CB 0.006 40.673 40.800 -0.222 0.000 0.968 14 D HN 0.200 nan 8.370 nan 0.000 0.448 15 L N -0.063 121.045 121.223 -0.191 0.000 2.017 15 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 15 L C 2.421 179.325 176.870 0.056 0.000 1.073 15 L CA 1.405 56.274 54.840 0.049 0.000 0.745 15 L CB -0.357 41.869 42.059 0.278 0.000 0.894 15 L HN 0.071 nan 8.230 nan 0.000 0.432 16 S N -0.713 115.049 115.700 0.103 0.000 2.383 16 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 16 S C 1.734 176.340 174.600 0.011 0.000 1.030 16 S CA 1.455 59.709 58.200 0.091 0.000 1.002 16 S CB -0.176 63.111 63.200 0.146 0.000 0.829 16 S HN 0.399 nan 8.310 nan 0.000 0.467 17 Q N 1.439 121.221 119.800 -0.031 0.000 2.079 17 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 17 Q C 1.894 177.875 176.000 -0.032 0.000 0.974 17 Q CA 1.527 57.306 55.803 -0.039 0.000 0.840 17 Q CB -0.141 28.564 28.738 -0.055 0.000 0.898 17 Q HN 0.422 nan 8.270 nan 0.000 0.430 18 K N -0.240 120.143 120.400 -0.028 0.000 2.026 18 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 18 K C 2.108 178.698 176.600 -0.016 0.000 1.048 18 K CA 1.532 57.808 56.287 -0.019 0.000 0.929 18 K CB -0.260 32.234 32.500 -0.011 0.000 0.713 18 K HN 0.252 nan 8.250 nan 0.000 0.439 19 I N 1.125 121.689 120.570 -0.009 0.000 2.163 19 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 19 I C 2.559 178.654 176.117 -0.037 0.000 1.085 19 I CA 1.301 62.591 61.300 -0.017 0.000 1.347 19 I CB -0.438 37.560 38.000 -0.004 0.000 1.044 19 I HN 0.174 nan 8.210 nan 0.000 0.408 20 A N 0.532 123.329 122.820 -0.039 0.000 1.908 20 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 20 A C 1.954 179.507 177.584 -0.051 0.000 1.181 20 A CA 2.169 54.173 52.037 -0.056 0.000 0.627 20 A CB -0.646 18.319 19.000 -0.059 0.000 0.818 20 A HN 0.377 nan 8.150 nan 0.000 0.445 21 D N -0.339 120.038 120.400 -0.039 0.000 2.092 21 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 21 D C 2.086 178.368 176.300 -0.031 0.000 0.994 21 D CA 1.278 55.258 54.000 -0.033 0.000 0.828 21 D CB -0.460 40.324 40.800 -0.026 0.000 0.963 21 D HN 0.438 nan 8.370 nan 0.000 0.450 22 R N 0.034 120.518 120.500 -0.028 0.000 2.200 22 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 22 R C 1.968 178.249 176.300 -0.032 0.000 1.127 22 R CA 0.543 56.628 56.100 -0.025 0.000 0.989 22 R CB -0.151 30.137 30.300 -0.020 0.000 0.869 22 R HN 0.257 nan 8.270 nan 0.000 0.459 23 L N -0.727 120.469 121.223 -0.046 0.000 2.607 23 L HA 0.222 4.562 4.340 -0.000 0.000 0.228 23 L C 0.856 177.694 176.870 -0.052 0.000 1.123 23 L CA 0.086 54.891 54.840 -0.058 0.000 0.890 23 L CB 0.496 42.500 42.059 -0.091 0.000 1.103 23 L HN 0.345 nan 8.230 nan 0.000 0.468 24 G N 1.248 110.022 108.800 -0.043 0.000 2.246 24 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.273 24 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.273 24 G C -0.222 174.650 174.900 -0.047 0.000 1.055 24 G CA 0.211 45.288 45.100 -0.038 0.000 0.851 24 G HN 0.259 nan 8.290 nan 0.000 0.500 25 L N -1.467 119.721 121.223 -0.059 0.000 2.327 25 L HA 0.701 5.041 4.340 -0.000 0.000 0.258 25 L C 0.238 177.064 176.870 -0.074 0.000 1.024 25 L CA -1.259 53.539 54.840 -0.071 0.000 0.825 25 L CB 1.730 43.733 42.059 -0.094 0.000 1.386 25 L HN 0.138 nan 8.230 nan 0.000 0.417 26 E N 0.889 121.038 120.200 -0.085 0.000 2.222 26 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 26 E C -1.093 175.429 176.600 -0.130 0.000 0.982 26 E CA -0.847 55.501 56.400 -0.087 0.000 0.842 26 E CB 2.196 31.851 29.700 -0.075 0.000 1.144 26 E HN 0.326 nan 8.360 nan 0.000 0.397 27 L N 1.753 122.902 121.223 -0.123 0.000 2.453 27 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 27 L C 1.005 177.712 176.870 -0.273 0.000 1.182 27 L CA -0.142 54.595 54.840 -0.172 0.000 0.858 27 L CB 0.329 42.335 42.059 -0.088 0.000 1.120 27 L HN 0.645 nan 8.230 nan 0.000 0.474 28 G N 2.730 111.175 108.800 -0.591 0.000 2.554 28 G HA2 0.069 4.029 3.960 -0.000 0.000 0.238 28 G HA3 0.069 4.029 3.960 -0.000 0.000 0.238 28 G C -0.285 174.448 174.900 -0.279 0.000 1.259 28 G CA -0.575 44.040 45.100 -0.809 0.000 0.843 28 G HN 0.594 nan 8.290 nan 0.000 0.582 29 K N 0.092 120.475 120.400 -0.028 0.000 2.378 29 K HA 0.290 4.610 4.320 -0.000 0.000 0.288 29 K C -0.595 176.167 176.600 0.270 0.000 1.057 29 K CA -0.144 56.211 56.287 0.113 0.000 0.971 29 K CB 1.473 34.022 32.500 0.082 0.000 0.975 29 K HN 0.205 nan 8.250 nan 0.000 0.475 30 V N 4.655 124.699 119.914 0.217 0.000 2.569 30 V HA 0.229 4.349 4.120 -0.000 0.000 0.301 30 V C -0.759 175.396 176.094 0.102 0.000 1.044 30 V CA -0.834 61.578 62.300 0.186 0.000 0.874 30 V CB 1.789 33.749 31.823 0.228 0.000 1.002 30 V HN 0.436 nan 8.190 nan 0.000 0.424 31 V N 5.958 125.914 119.914 0.070 0.000 2.583 31 V HA 0.554 4.674 4.120 -0.000 0.000 0.287 31 V C 0.429 176.550 176.094 0.044 0.000 1.051 31 V CA 0.098 62.431 62.300 0.054 0.000 1.010 31 V CB 1.485 33.336 31.823 0.046 0.000 0.988 31 V HN 0.991 nan 8.190 nan 0.000 0.478 32 T N 5.530 120.113 114.554 0.049 0.000 3.011 32 T HA 0.453 4.803 4.350 -0.000 0.000 0.303 32 T C -0.659 174.078 174.700 0.063 0.000 0.997 32 T CA -0.796 61.332 62.100 0.046 0.000 1.007 32 T CB 1.038 69.932 68.868 0.043 0.000 1.017 32 T HN 0.625 nan 8.240 nan 0.000 0.443 33 K N 2.654 123.104 120.400 0.084 0.000 2.463 33 K HA 0.403 4.723 4.320 -0.000 0.000 0.255 33 K C -0.628 176.087 176.600 0.191 0.000 0.942 33 K CA -1.088 55.280 56.287 0.135 0.000 0.814 33 K CB 1.645 34.254 32.500 0.181 0.000 1.122 33 K HN 0.120 nan 8.250 nan 0.000 0.425 34 K N 3.070 123.566 120.400 0.160 0.000 2.285 34 K HA 0.236 4.556 4.320 -0.000 0.000 0.286 34 K C 0.190 176.954 176.600 0.273 0.000 1.072 34 K CA -0.166 56.227 56.287 0.176 0.000 0.913 34 K CB 0.192 32.751 32.500 0.098 0.000 1.067 34 K HN 0.315 nan 8.250 nan 0.000 0.479 35 F N 0.689 120.639 119.950 0.000 0.000 2.110 35 F HA -0.106 4.421 4.527 0.000 0.000 0.267 35 F C 2.419 178.218 175.800 -0.000 0.000 1.141 35 F CA 0.012 58.011 58.000 -0.001 0.000 1.197 35 F CB -0.423 38.576 39.000 -0.002 0.000 1.674 35 F HN 0.637 nan 8.300 nan 0.000 0.512 36 S N 1.159 116.951 115.700 0.152 0.000 2.490 36 S HA -0.327 4.143 4.470 -0.000 0.000 0.243 36 S C 0.829 175.470 174.600 0.068 0.000 1.052 36 S CA 1.761 60.000 58.200 0.064 0.000 1.254 36 S CB -1.641 61.597 63.200 0.064 0.000 1.191 36 S HN 0.706 nan 8.310 nan 0.000 0.422 37 N N 0.402 119.149 118.700 0.079 0.000 2.758 37 N HA 0.303 5.043 4.740 -0.000 0.000 0.293 37 N C 0.181 175.723 175.510 0.053 0.000 1.273 37 N CA 0.271 53.353 53.050 0.053 0.000 1.022 37 N CB 0.463 38.975 38.487 0.041 0.000 1.334 37 N HN 0.465 nan 8.380 nan 0.000 0.519 38 Q N 0.447 120.287 119.800 0.067 0.000 2.385 38 Q HA -0.255 4.085 4.340 -0.000 0.000 0.215 38 Q C -0.583 175.447 176.000 0.050 0.000 0.671 38 Q CA 0.916 56.752 55.803 0.055 0.000 1.335 38 Q CB -1.805 26.952 28.738 0.032 0.000 1.425 38 Q HN 0.785 nan 8.270 nan 0.000 0.781 39 E N 0.574 120.816 120.200 0.071 0.000 2.493 39 E HA 0.126 4.476 4.350 -0.000 0.000 0.255 39 E C -0.748 175.838 176.600 -0.023 0.000 0.999 39 E CA 0.743 57.154 56.400 0.018 0.000 0.934 39 E CB 0.477 30.195 29.700 0.030 0.000 0.940 39 E HN 0.268 nan 8.360 nan 0.000 0.473 40 T N 5.008 119.525 114.554 -0.062 0.000 2.814 40 T HA 0.165 4.515 4.350 -0.000 0.000 0.297 40 T C -0.474 174.137 174.700 -0.150 0.000 0.956 40 T CA -0.405 61.652 62.100 -0.071 0.000 1.123 40 T CB 0.389 69.226 68.868 -0.053 0.000 0.902 40 T HN 0.424 nan 8.240 nan 0.000 0.528 41 C N 4.210 123.432 119.300 -0.129 0.000 2.345 41 C HA 0.757 5.217 4.460 -0.000 0.000 0.323 41 C C -0.035 174.913 174.990 -0.070 0.000 1.276 41 C CA -0.607 58.310 59.018 -0.167 0.000 1.543 41 C CB 0.428 28.047 27.740 -0.202 0.000 2.211 41 C HN 0.719 nan 8.230 nan 0.000 0.493 42 V N 3.107 122.976 119.914 -0.075 0.000 2.841 42 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 42 V C -0.661 175.405 176.094 -0.048 0.000 1.090 42 V CA -0.551 61.721 62.300 -0.047 0.000 0.930 42 V CB 2.128 33.916 31.823 -0.059 0.000 1.014 42 V HN 0.869 nan 8.190 nan 0.000 0.425 43 E N 2.879 123.062 120.200 -0.027 0.000 2.317 43 E HA 0.413 4.763 4.350 -0.000 0.000 0.270 43 E C -1.218 175.374 176.600 -0.014 0.000 0.899 43 E CA -0.685 55.701 56.400 -0.024 0.000 0.814 43 E CB 1.370 31.069 29.700 -0.000 0.000 1.296 43 E HN 0.546 nan 8.360 nan 0.000 0.404 44 I N 3.820 124.359 120.570 -0.051 0.000 2.671 44 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 44 I C 1.576 177.723 176.117 0.051 0.000 1.148 44 I CA 0.768 62.041 61.300 -0.044 0.000 1.386 44 I CB 0.003 37.919 38.000 -0.139 0.000 1.406 44 I HN 0.804 nan 8.210 nan 0.000 0.540 45 G N 6.369 115.243 108.800 0.122 0.000 2.776 45 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.209 45 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.209 45 G C 0.469 175.436 174.900 0.111 0.000 1.145 45 G CA 0.057 45.221 45.100 0.107 0.000 0.791 45 G HN 0.784 nan 8.290 nan 0.000 0.530 46 E N -1.766 118.523 120.200 0.148 0.000 2.445 46 E HA 0.484 4.834 4.350 -0.000 0.000 0.279 46 E C -1.278 175.397 176.600 0.126 0.000 1.018 46 E CA -0.949 55.528 56.400 0.127 0.000 0.816 46 E CB 0.553 30.332 29.700 0.132 0.000 1.356 46 E HN -0.095 nan 8.360 nan 0.000 0.462 47 S N -0.108 115.648 115.700 0.092 0.000 2.549 47 S HA 0.192 4.662 4.470 -0.000 0.000 0.279 47 S C 0.539 175.202 174.600 0.104 0.000 1.321 47 S CA -0.008 58.237 58.200 0.075 0.000 1.054 47 S CB 0.679 63.910 63.200 0.052 0.000 0.899 47 S HN 0.749 nan 8.310 nan 0.000 0.497 48 V N 3.016 122.980 119.914 0.084 0.000 3.252 48 V HA 0.477 4.597 4.120 -0.000 0.000 0.320 48 V C 0.554 176.685 176.094 0.061 0.000 1.459 48 V CA -0.583 61.777 62.300 0.101 0.000 1.095 48 V CB -0.669 31.209 31.823 0.091 0.000 0.997 48 V HN 0.814 nan 8.190 nan 0.000 0.469 49 R N 1.819 122.346 120.500 0.045 0.000 2.480 49 R HA 0.356 4.696 4.340 -0.000 0.000 0.303 49 R C 1.400 177.724 176.300 0.039 0.000 0.985 49 R CA 1.374 57.494 56.100 0.033 0.000 1.051 49 R CB -0.052 30.264 30.300 0.026 0.000 0.935 49 R HN 1.039 nan 8.270 nan 0.000 0.410 50 G N 3.014 111.835 108.800 0.035 0.000 2.168 50 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 50 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 50 G C -0.331 174.604 174.900 0.059 0.000 0.997 50 G CA 0.557 45.681 45.100 0.041 0.000 0.708 50 G HN 0.671 nan 8.290 nan 0.000 0.520 51 E N -0.085 120.155 120.200 0.067 0.000 2.222 51 E HA 0.413 4.763 4.350 -0.000 0.000 0.267 51 E C -1.066 175.594 176.600 0.100 0.000 0.963 51 E CA -0.939 55.517 56.400 0.093 0.000 0.837 51 E CB 1.331 31.093 29.700 0.104 0.000 1.183 51 E HN 0.098 nan 8.360 nan 0.000 0.403 52 D N 1.703 122.190 120.400 0.145 0.000 2.393 52 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 52 D C -1.068 175.317 176.300 0.141 0.000 1.192 52 D CA -0.301 53.795 54.000 0.161 0.000 0.882 52 D CB 0.442 41.468 40.800 0.376 0.000 1.038 52 D HN 0.014 nan 8.370 nan 0.000 0.499 53 V N 4.656 124.570 119.914 0.000 0.000 2.481 53 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 53 V C -0.582 175.398 176.094 -0.189 0.000 1.042 53 V CA -0.572 61.763 62.300 0.059 0.000 0.928 53 V CB 0.990 32.857 31.823 0.073 0.000 0.986 53 V HN 0.355 nan 8.190 nan 0.000 0.462 54 Y N 4.185 124.561 120.300 0.126 0.000 2.326 54 Y HA 0.613 5.163 4.550 -0.000 0.000 0.329 54 Y C -0.035 175.944 175.900 0.132 0.000 0.973 54 Y CA -0.729 57.426 58.100 0.092 0.000 1.162 54 Y CB 1.563 40.054 38.460 0.051 0.000 1.147 54 Y HN 0.434 nan 8.280 nan 0.000 0.456 55 I N 4.441 125.116 120.570 0.174 0.000 2.339 55 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 55 I C -0.717 175.467 176.117 0.113 0.000 0.994 55 I CA -1.004 60.388 61.300 0.152 0.000 1.191 55 I CB 1.217 39.254 38.000 0.060 0.000 1.343 55 I HN 0.239 nan 8.210 nan 0.000 0.458 56 V N 6.203 126.189 119.914 0.120 0.000 2.383 56 V HA 0.138 4.258 4.120 -0.000 0.000 0.275 56 V C 0.426 176.532 176.094 0.019 0.000 1.036 56 V CA -0.712 61.634 62.300 0.076 0.000 0.889 56 V CB 1.289 33.174 31.823 0.103 0.000 0.985 56 V HN 0.745 nan 8.190 nan 0.000 0.459 57 Q N 3.948 123.725 119.800 -0.039 0.000 2.349 57 Q HA 0.041 4.381 4.340 -0.000 0.000 0.287 57 Q C 0.254 176.106 176.000 -0.247 0.000 1.044 57 Q CA 0.593 56.333 55.803 -0.106 0.000 0.918 57 Q CB 0.918 29.590 28.738 -0.110 0.000 1.242 57 Q HN 0.741 nan 8.270 nan 0.000 0.405 58 S N 1.446 117.009 115.700 -0.228 0.000 2.617 58 S HA 0.553 5.023 4.470 -0.000 0.000 0.259 58 S C 0.424 174.761 174.600 -0.439 0.000 1.301 58 S CA 0.142 58.132 58.200 -0.349 0.000 0.984 58 S CB 0.292 63.436 63.200 -0.094 0.000 0.954 58 S HN 0.770 nan 8.310 nan 0.000 0.572 59 G N 0.552 109.124 108.800 -0.379 0.000 4.637 59 G HA2 0.264 4.224 3.960 -0.000 0.000 0.294 59 G HA3 0.264 4.224 3.960 -0.000 0.000 0.294 59 G C -0.168 174.731 174.900 -0.001 0.000 1.215 59 G CA -0.233 44.774 45.100 -0.154 0.000 0.943 59 G HN 0.673 nan 8.290 nan 0.000 0.572 60 C N 1.489 120.783 119.300 -0.009 0.000 2.439 60 C HA 0.470 4.930 4.460 -0.000 0.000 0.411 60 C C 2.192 177.180 174.990 -0.005 0.000 1.337 60 C CA 0.266 59.294 59.018 0.015 0.000 1.716 60 C CB -1.656 26.098 27.740 0.024 0.000 2.332 60 C HN 0.823 nan 8.230 nan 0.000 0.594 61 G N 1.216 110.007 108.800 -0.016 0.000 3.713 61 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.224 61 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.224 61 G C 0.637 175.514 174.900 -0.037 0.000 1.745 61 G CA 0.747 45.831 45.100 -0.027 0.000 1.826 61 G HN 0.592 nan 8.290 nan 0.000 0.779 62 E N 1.706 121.892 120.200 -0.023 0.000 2.311 62 E HA 0.120 4.470 4.350 -0.000 0.000 0.247 62 E C 1.695 178.278 176.600 -0.028 0.000 1.215 62 E CA 0.165 56.553 56.400 -0.021 0.000 0.957 62 E CB -0.186 29.510 29.700 -0.007 0.000 1.020 62 E HN 0.515 nan 8.360 nan 0.000 0.461 63 I N 4.353 124.897 120.570 -0.044 0.000 2.264 63 I HA -0.364 3.806 4.170 -0.000 0.000 0.248 63 I C 1.282 177.407 176.117 0.014 0.000 1.111 63 I CA 1.100 62.371 61.300 -0.048 0.000 1.382 63 I CB 0.205 38.133 38.000 -0.121 0.000 1.060 63 I HN 0.340 nan 8.210 nan 0.000 0.418 64 N N 0.773 119.497 118.700 0.039 0.000 2.300 64 N HA -0.137 4.603 4.740 -0.000 0.000 0.179 64 N C 1.307 176.823 175.510 0.010 0.000 1.016 64 N CA 1.147 54.228 53.050 0.050 0.000 0.876 64 N CB -0.367 38.154 38.487 0.056 0.000 0.979 64 N HN 0.424 nan 8.380 nan 0.000 0.432 65 D N 0.883 121.283 120.400 0.001 0.000 2.149 65 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 65 D C 1.471 177.761 176.300 -0.017 0.000 0.972 65 D CA 0.741 54.737 54.000 -0.007 0.000 0.835 65 D CB -0.298 40.502 40.800 -0.001 0.000 0.966 65 D HN 0.157 nan 8.370 nan 0.000 0.476 66 N N 0.535 119.221 118.700 -0.024 0.000 2.084 66 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 66 N C 1.698 177.180 175.510 -0.046 0.000 1.030 66 N CA 0.366 53.392 53.050 -0.041 0.000 0.849 66 N CB -0.430 38.021 38.487 -0.060 0.000 1.012 66 N HN 0.065 nan 8.380 nan 0.000 0.423 67 L N 0.348 121.548 121.223 -0.039 0.000 1.989 67 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 67 L C 1.942 178.783 176.870 -0.048 0.000 1.071 67 L CA 1.697 56.508 54.840 -0.049 0.000 0.749 67 L CB -0.640 41.400 42.059 -0.030 0.000 0.890 67 L HN 0.160 nan 8.230 nan 0.000 0.431 68 M N -0.534 119.042 119.600 -0.039 0.000 2.080 68 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 68 M C 2.293 178.566 176.300 -0.045 0.000 1.068 68 M CA 1.890 57.164 55.300 -0.044 0.000 1.109 68 M CB -1.312 31.265 32.600 -0.039 0.000 1.342 68 M HN 0.491 nan 8.290 nan 0.000 0.405 69 E N 0.120 120.296 120.200 -0.039 0.000 2.118 69 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 69 E C 2.036 178.611 176.600 -0.042 0.000 0.992 69 E CA 1.165 57.542 56.400 -0.038 0.000 0.804 69 E CB -0.087 29.598 29.700 -0.024 0.000 0.741 69 E HN 0.317 nan 8.360 nan 0.000 0.458 70 L N 0.750 121.948 121.223 -0.043 0.000 2.027 70 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 70 L C 2.136 178.978 176.870 -0.046 0.000 1.074 70 L CA 1.523 56.337 54.840 -0.043 0.000 0.745 70 L CB -0.351 41.679 42.059 -0.048 0.000 0.898 70 L HN 0.209 nan 8.230 nan 0.000 0.433 71 L N -0.962 120.233 121.223 -0.047 0.000 2.046 71 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 71 L C 2.537 179.375 176.870 -0.053 0.000 1.077 71 L CA 1.424 56.237 54.840 -0.044 0.000 0.747 71 L CB -0.522 41.510 42.059 -0.045 0.000 0.896 71 L HN 0.267 nan 8.230 nan 0.000 0.432 72 I N -0.683 119.851 120.570 -0.059 0.000 2.286 72 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 72 I C 2.611 178.680 176.117 -0.081 0.000 1.115 72 I CA 1.397 62.656 61.300 -0.069 0.000 1.392 72 I CB -0.139 37.818 38.000 -0.072 0.000 1.065 72 I HN 0.279 nan 8.210 nan 0.000 0.418 73 M N 0.011 119.561 119.600 -0.083 0.000 2.132 73 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 73 M C 2.378 178.602 176.300 -0.127 0.000 1.065 73 M CA 1.903 57.133 55.300 -0.117 0.000 1.122 73 M CB -0.328 32.208 32.600 -0.107 0.000 1.365 73 M HN 0.184 nan 8.290 nan 0.000 0.411 74 I N 0.283 120.799 120.570 -0.089 0.000 2.226 74 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 74 I C 2.426 178.498 176.117 -0.074 0.000 1.100 74 I CA 1.308 62.562 61.300 -0.077 0.000 1.374 74 I CB -0.748 37.225 38.000 -0.045 0.000 1.057 74 I HN 0.494 nan 8.210 nan 0.000 0.413 75 N N 1.431 120.091 118.700 -0.067 0.000 2.120 75 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 75 N C 1.987 177.455 175.510 -0.070 0.000 1.024 75 N CA 1.583 54.597 53.050 -0.059 0.000 0.852 75 N CB 0.070 38.524 38.487 -0.055 0.000 1.003 75 N HN 0.334 nan 8.380 nan 0.000 0.424 76 A N 0.755 123.522 122.820 -0.089 0.000 1.902 76 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 76 A C 2.779 180.298 177.584 -0.108 0.000 1.181 76 A CA 1.314 53.293 52.037 -0.097 0.000 0.623 76 A CB -1.005 17.925 19.000 -0.116 0.000 0.818 76 A HN 0.598 nan 8.150 nan 0.000 0.443 77 C N -1.170 118.047 119.300 -0.138 0.000 2.453 77 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 77 C C 2.690 177.633 174.990 -0.078 0.000 1.262 77 C CA 1.385 60.320 59.018 -0.137 0.000 1.718 77 C CB -0.807 26.828 27.740 -0.175 0.000 2.031 77 C HN 0.622 nan 8.230 nan 0.000 0.480 78 K N 1.774 122.135 120.400 -0.066 0.000 2.020 78 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 78 K C 1.607 178.186 176.600 -0.034 0.000 1.050 78 K CA 1.750 58.012 56.287 -0.043 0.000 0.929 78 K CB -0.678 31.800 32.500 -0.036 0.000 0.714 78 K HN 0.694 nan 8.250 nan 0.000 0.443 79 I N -2.722 117.825 120.570 -0.038 0.000 3.001 79 I HA 0.058 4.228 4.170 -0.000 0.000 0.268 79 I C 1.379 177.479 176.117 -0.028 0.000 1.267 79 I CA 1.116 62.398 61.300 -0.030 0.000 1.472 79 I CB -0.246 37.735 38.000 -0.032 0.000 1.089 79 I HN -0.013 nan 8.210 nan 0.000 0.468 80 A N 0.543 123.342 122.820 -0.035 0.000 2.370 80 A HA 0.316 4.636 4.320 -0.000 0.000 0.238 80 A C 1.279 178.855 177.584 -0.014 0.000 1.289 80 A CA 0.286 52.307 52.037 -0.027 0.000 0.885 80 A CB -0.510 18.466 19.000 -0.039 0.000 0.961 80 A HN 0.454 nan 8.150 nan 0.000 0.499 81 S N -1.854 113.838 115.700 -0.013 0.000 3.635 81 S HA -0.174 4.296 4.470 -0.000 0.000 0.328 81 S C 0.624 175.225 174.600 0.002 0.000 1.135 81 S CA 0.354 58.551 58.200 -0.004 0.000 0.942 81 S CB -2.266 60.935 63.200 0.002 0.000 0.930 81 S HN 1.750 nan 8.310 nan 0.000 0.512 82 A N 0.978 123.795 122.820 -0.005 0.000 2.498 82 A HA 0.593 4.913 4.320 -0.000 0.000 0.239 82 A C 1.432 179.020 177.584 0.006 0.000 1.068 82 A CA 0.615 52.655 52.037 0.004 0.000 0.766 82 A CB 0.322 19.315 19.000 -0.013 0.000 1.003 82 A HN 0.749 nan 8.150 nan 0.000 0.497 83 S N 1.315 117.028 115.700 0.020 0.000 2.368 83 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 83 S C 0.985 175.590 174.600 0.008 0.000 1.029 83 S CA 1.445 59.658 58.200 0.021 0.000 0.988 83 S CB -0.148 63.076 63.200 0.040 0.000 0.838 83 S HN 0.826 nan 8.310 nan 0.000 0.462 84 R N -0.359 120.140 120.500 -0.002 0.000 2.594 84 R HA 0.523 4.863 4.340 -0.000 0.000 0.265 84 R C -2.339 173.913 176.300 -0.080 0.000 1.070 84 R CA -0.523 55.559 56.100 -0.030 0.000 0.909 84 R CB 1.867 32.154 30.300 -0.021 0.000 1.243 84 R HN 0.139 nan 8.270 nan 0.000 0.455 85 V N 2.723 122.583 119.914 -0.090 0.000 2.487 85 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 85 V C -0.500 175.504 176.094 -0.149 0.000 1.028 85 V CA -0.600 61.623 62.300 -0.127 0.000 0.860 85 V CB 2.002 33.779 31.823 -0.077 0.000 0.991 85 V HN 0.800 nan 8.190 nan 0.000 0.427 86 T N 3.956 118.349 114.554 -0.267 0.000 2.807 86 T HA 0.683 5.033 4.350 -0.000 0.000 0.279 86 T C 0.004 174.625 174.700 -0.132 0.000 0.993 86 T CA -0.303 61.660 62.100 -0.228 0.000 0.970 86 T CB 1.669 70.301 68.868 -0.393 0.000 0.950 86 T HN 0.896 nan 8.240 nan 0.000 0.441 87 A N 3.030 125.794 122.820 -0.093 0.000 2.260 87 A HA 0.629 4.949 4.320 -0.000 0.000 0.308 87 A C -0.128 177.431 177.584 -0.041 0.000 1.254 87 A CA -0.544 51.468 52.037 -0.042 0.000 0.874 87 A CB 0.274 19.262 19.000 -0.019 0.000 1.153 87 A HN 0.690 nan 8.150 nan 0.000 0.527 88 V N 4.895 124.816 119.914 0.012 0.000 2.318 88 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 88 V C -0.304 175.797 176.094 0.011 0.000 1.030 88 V CA 0.160 62.474 62.300 0.023 0.000 0.844 88 V CB 0.279 32.148 31.823 0.077 0.000 1.015 88 V HN 0.704 nan 8.190 nan 0.000 0.460 89 I N 7.260 127.838 120.570 0.012 0.000 2.537 89 I HA 0.290 4.460 4.170 -0.000 0.000 0.276 89 I C -1.797 174.339 176.117 0.032 0.000 1.063 89 I CA -1.688 59.619 61.300 0.012 0.000 1.144 89 I CB 1.913 39.934 38.000 0.035 0.000 1.252 89 I HN 0.376 nan 8.210 nan 0.000 0.480 90 P HA -0.185 nan 4.420 nan 0.000 0.216 90 P C 0.453 177.784 177.300 0.052 0.000 1.157 90 P CA 1.224 64.356 63.100 0.053 0.000 0.880 90 P CB 0.250 31.978 31.700 0.047 0.000 0.791 91 C N -0.198 119.061 119.300 -0.067 0.000 2.301 91 C HA 0.438 4.898 4.460 -0.000 0.000 0.313 91 C C -0.111 174.797 174.990 -0.136 0.000 1.121 91 C CA -1.349 57.496 59.018 -0.288 0.000 1.507 91 C CB -2.417 25.132 27.740 -0.318 0.000 1.975 91 C HN 0.047 nan 8.230 nan 0.000 0.425 92 F N 9.096 128.939 119.950 -0.179 0.000 2.571 92 F HA 0.266 4.793 4.527 -0.000 0.000 0.390 92 F C -1.313 174.459 175.800 -0.047 0.000 1.043 92 F CA -1.148 56.817 58.000 -0.058 0.000 1.164 92 F CB 0.683 39.686 39.000 0.006 0.000 1.049 92 F HN 0.508 nan 8.300 nan 0.000 0.552 93 P HA -0.043 nan 4.420 nan 0.000 0.268 93 P C -0.684 176.634 177.300 0.031 0.000 1.204 93 P CA 0.295 63.277 63.100 -0.196 0.000 0.768 93 P CB 0.277 31.887 31.700 -0.150 0.000 0.842 94 Y N -0.068 120.196 120.300 -0.061 0.000 4.604 94 Y HA -0.312 4.238 4.550 -0.000 0.000 0.230 94 Y C 1.940 177.920 175.900 0.133 0.000 1.066 94 Y CA 0.791 58.900 58.100 0.015 0.000 1.990 94 Y CB -2.686 35.776 38.460 0.004 0.000 1.619 94 Y HN 0.518 nan 8.280 nan 0.000 0.649 95 A N 0.161 123.157 122.820 0.294 0.000 1.978 95 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 95 A C 2.253 179.914 177.584 0.127 0.000 1.170 95 A CA 1.845 54.077 52.037 0.324 0.000 0.636 95 A CB -0.388 18.792 19.000 0.299 0.000 0.810 95 A HN 0.565 nan 8.150 nan 0.000 0.448 96 R N -0.403 120.050 120.500 -0.079 0.000 2.189 96 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 96 R C 0.395 176.689 176.300 -0.010 0.000 1.092 96 R CA 0.792 56.732 56.100 -0.268 0.000 0.989 96 R CB -0.121 29.979 30.300 -0.333 0.000 0.876 96 R HN 0.642 nan 8.270 nan 0.000 0.457 97 Q N 1.685 121.543 119.800 0.097 0.000 3.150 97 Q HA -0.001 4.339 4.340 -0.000 0.000 0.297 97 Q C -0.410 175.705 176.000 0.191 0.000 1.382 97 Q CA -0.148 55.740 55.803 0.141 0.000 1.059 97 Q CB 0.465 29.317 28.738 0.189 0.000 1.559 97 Q HN 0.272 nan 8.270 nan 0.000 0.548 98 D N 0.601 121.129 120.400 0.214 0.000 2.462 98 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 98 D C -0.138 176.319 176.300 0.262 0.000 1.173 98 D CA -0.140 54.053 54.000 0.321 0.000 0.831 98 D CB 0.328 41.343 40.800 0.359 0.000 1.001 98 D HN 0.317 nan 8.370 nan 0.000 0.499 99 K N -1.156 119.335 120.400 0.152 0.000 2.625 99 K HA 0.291 4.611 4.320 -0.000 0.000 0.284 99 K C -0.196 176.443 176.600 0.065 0.000 0.984 99 K CA -0.877 55.474 56.287 0.106 0.000 0.865 99 K CB 1.246 33.814 32.500 0.113 0.000 1.468 99 K HN -0.316 nan 8.250 nan 0.000 0.407 100 K N 0.414 120.838 120.400 0.041 0.000 2.148 100 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 100 K C -0.449 176.171 176.600 0.035 0.000 1.050 100 K CA 1.526 57.829 56.287 0.028 0.000 0.942 100 K CB -0.365 32.144 32.500 0.014 0.000 0.724 100 K HN 0.907 nan 8.250 nan 0.000 0.446 101 D N 0.835 121.260 120.400 0.042 0.000 2.705 101 D HA -0.173 4.467 4.640 -0.000 0.000 0.240 101 D C -0.950 175.370 176.300 0.033 0.000 1.137 101 D CA 0.552 54.578 54.000 0.043 0.000 0.677 101 D CB -0.768 40.062 40.800 0.050 0.000 1.049 101 D HN 0.187 nan 8.370 nan 0.000 0.427 102 K N -1.290 119.126 120.400 0.027 0.000 3.069 102 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 102 K C -0.657 175.954 176.600 0.019 0.000 1.082 102 K CA 1.283 57.583 56.287 0.022 0.000 0.782 102 K CB -1.802 30.712 32.500 0.023 0.000 1.230 102 K HN 0.402 nan 8.250 nan 0.000 0.488 103 S N -0.701 115.010 115.700 0.017 0.000 2.685 103 S HA 0.415 4.885 4.470 -0.000 0.000 0.282 103 S C -0.173 174.432 174.600 0.009 0.000 1.159 103 S CA -1.019 57.190 58.200 0.014 0.000 0.833 103 S CB 1.804 65.014 63.200 0.018 0.000 1.151 103 S HN 0.243 nan 8.310 nan 0.000 0.485 104 R N 1.075 121.578 120.500 0.006 0.000 4.390 104 R HA 0.492 4.832 4.340 -0.000 0.000 0.229 104 R C -0.191 176.109 176.300 0.000 0.000 1.674 104 R CA -0.123 55.977 56.100 0.000 0.000 1.526 104 R CB -0.123 30.176 30.300 -0.001 0.000 1.418 104 R HN 0.562 nan 8.270 nan 0.000 0.790 105 A N 1.903 124.725 122.820 0.003 0.000 2.299 105 A HA 0.698 5.018 4.320 -0.000 0.000 0.332 105 A C -2.215 175.365 177.584 -0.005 0.000 1.131 105 A CA -1.537 50.503 52.037 0.005 0.000 0.844 105 A CB 0.753 19.763 19.000 0.018 0.000 1.251 105 A HN 0.218 nan 8.150 nan 0.000 0.486 106 P HA 0.463 nan 4.420 nan 0.000 0.282 106 P C -0.934 176.353 177.300 -0.022 0.000 1.259 106 P CA -0.267 62.816 63.100 -0.029 0.000 0.826 106 P CB 1.019 32.698 31.700 -0.036 0.000 1.064 107 I N 1.618 122.152 120.570 -0.060 0.000 2.448 107 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 107 I C 1.405 177.479 176.117 -0.073 0.000 1.135 107 I CA -0.114 61.148 61.300 -0.063 0.000 1.207 107 I CB -0.002 37.900 38.000 -0.164 0.000 1.548 107 I HN 0.244 nan 8.210 nan 0.000 0.543 108 S N 2.816 118.510 115.700 -0.010 0.000 2.387 108 S HA -0.266 4.204 4.470 -0.000 0.000 0.230 108 S C 2.311 176.923 174.600 0.021 0.000 1.035 108 S CA 1.819 59.992 58.200 -0.045 0.000 1.014 108 S CB -0.013 63.190 63.200 0.004 0.000 0.836 108 S HN 0.782 nan 8.310 nan 0.000 0.466 109 A N 1.361 124.295 122.820 0.190 0.000 1.972 109 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 109 A C 2.019 179.768 177.584 0.276 0.000 1.169 109 A CA 1.992 54.270 52.037 0.402 0.000 0.635 109 A CB -0.439 18.897 19.000 0.560 0.000 0.810 109 A HN 0.385 nan 8.150 nan 0.000 0.446 110 K N -0.030 120.316 120.400 -0.089 0.000 2.167 110 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 110 K C 1.751 178.220 176.600 -0.219 0.000 1.052 110 K CA 0.909 56.973 56.287 -0.372 0.000 0.956 110 K CB -0.483 31.556 32.500 -0.768 0.000 0.735 110 K HN 0.409 nan 8.250 nan 0.000 0.451 111 L N 0.231 121.353 121.223 -0.169 0.000 2.017 111 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 111 L C 1.859 178.651 176.870 -0.130 0.000 1.073 111 L CA 1.554 56.300 54.840 -0.157 0.000 0.745 111 L CB -0.353 41.602 42.059 -0.174 0.000 0.894 111 L HN 0.056 nan 8.230 nan 0.000 0.432 112 V N 0.442 120.299 119.914 -0.096 0.000 2.287 112 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 112 V C 2.882 178.979 176.094 0.006 0.000 1.053 112 V CA 1.808 64.071 62.300 -0.061 0.000 1.027 112 V CB -1.130 30.657 31.823 -0.060 0.000 0.646 112 V HN 0.605 nan 8.190 nan 0.000 0.447 113 A N 0.268 123.076 122.820 -0.021 0.000 1.908 113 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 113 A C 2.069 179.499 177.584 -0.256 0.000 1.181 113 A CA 2.181 53.947 52.037 -0.451 0.000 0.627 113 A CB -0.679 17.603 19.000 -1.197 0.000 0.818 113 A HN 0.599 nan 8.150 nan 0.000 0.445 114 N N -0.446 118.144 118.700 -0.183 0.000 2.142 114 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 114 N C 1.771 177.257 175.510 -0.040 0.000 1.023 114 N CA 1.616 54.605 53.050 -0.101 0.000 0.852 114 N CB -0.435 37.985 38.487 -0.111 0.000 0.998 114 N HN 0.566 nan 8.380 nan 0.000 0.424 115 M N 0.233 119.805 119.600 -0.046 0.000 2.117 115 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 115 M C 2.031 178.339 176.300 0.012 0.000 1.065 115 M CA 1.185 56.467 55.300 -0.031 0.000 1.114 115 M CB -0.348 32.216 32.600 -0.059 0.000 1.361 115 M HN 0.056 nan 8.290 nan 0.000 0.408 116 L N -0.571 120.690 121.223 0.063 0.000 2.012 116 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 116 L C 2.644 179.597 176.870 0.139 0.000 1.073 116 L CA 1.248 56.166 54.840 0.130 0.000 0.748 116 L CB -0.583 41.649 42.059 0.288 0.000 0.891 116 L HN 0.265 nan 8.230 nan 0.000 0.431 117 S N -0.842 114.960 115.700 0.170 0.000 2.348 117 S HA -0.201 4.269 4.470 -0.000 0.000 0.221 117 S C 1.904 176.546 174.600 0.069 0.000 1.033 117 S CA 1.411 59.700 58.200 0.147 0.000 1.010 117 S CB -0.439 62.852 63.200 0.151 0.000 0.891 117 S HN 0.264 nan 8.310 nan 0.000 0.442 118 V N 1.845 121.781 119.914 0.036 0.000 2.626 118 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 118 V C 2.324 178.421 176.094 0.006 0.000 1.067 118 V CA 1.477 63.784 62.300 0.012 0.000 1.081 118 V CB -0.837 30.982 31.823 -0.007 0.000 0.686 118 V HN 0.500 nan 8.190 nan 0.000 0.468 119 A N -0.625 122.200 122.820 0.009 0.000 2.019 119 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 119 A C 1.980 179.561 177.584 -0.005 0.000 1.164 119 A CA 1.581 53.614 52.037 -0.005 0.000 0.644 119 A CB -0.508 18.488 19.000 -0.006 0.000 0.805 119 A HN 1.452 nan 8.150 nan 0.000 0.449 120 G N -3.059 105.748 108.800 0.012 0.000 2.173 120 G HA2 0.270 4.230 3.960 -0.000 0.000 0.142 120 G HA3 0.270 4.230 3.960 -0.000 0.000 0.142 120 G C 0.233 175.140 174.900 0.012 0.000 1.019 120 G CA 0.034 45.139 45.100 0.007 0.000 0.699 120 G HN 1.400 nan 8.290 nan 0.000 0.495 121 A N 0.416 123.256 122.820 0.033 0.000 2.488 121 A HA 0.556 4.876 4.320 -0.000 0.000 0.249 121 A C 0.967 178.576 177.584 0.043 0.000 1.083 121 A CA 0.770 52.825 52.037 0.031 0.000 0.768 121 A CB 0.298 19.333 19.000 0.058 0.000 1.017 121 A HN 0.223 nan 8.150 nan 0.000 0.496 122 D N -0.463 119.952 120.400 0.025 0.000 2.389 122 D HA 0.101 4.741 4.640 -0.000 0.000 0.206 122 D C -0.164 176.190 176.300 0.089 0.000 1.055 122 D CA 0.903 54.928 54.000 0.040 0.000 0.856 122 D CB 0.324 41.132 40.800 0.014 0.000 0.957 122 D HN 0.700 nan 8.370 nan 0.000 0.509 123 H N -0.152 118.873 119.070 -0.075 0.000 3.094 123 H HA 0.340 4.896 4.556 0.000 0.000 0.346 123 H C -1.911 173.342 175.328 -0.124 0.000 1.238 123 H CA -0.665 55.325 56.048 -0.097 0.000 1.209 123 H CB 0.980 30.700 29.762 -0.070 0.000 1.911 123 H HN -0.307 nan 8.280 nan 0.000 0.540 124 I N 5.166 125.480 120.570 -0.426 0.000 2.509 124 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 124 I C -0.270 175.513 176.117 -0.557 0.000 1.020 124 I CA -0.614 60.408 61.300 -0.463 0.000 1.088 124 I CB 1.539 39.235 38.000 -0.505 0.000 1.267 124 I HN 0.536 nan 8.210 nan 0.000 0.430 125 I N 4.191 124.563 120.570 -0.330 0.000 2.439 125 I HA 0.385 4.555 4.170 -0.000 0.000 0.285 125 I C -0.030 176.039 176.117 -0.079 0.000 1.021 125 I CA -0.073 61.110 61.300 -0.196 0.000 1.091 125 I CB 2.243 40.173 38.000 -0.117 0.000 1.242 125 I HN 0.573 nan 8.210 nan 0.000 0.439 126 T N 6.112 120.630 114.554 -0.060 0.000 2.838 126 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 126 T C -1.362 173.322 174.700 -0.027 0.000 1.113 126 T CA -0.645 61.453 62.100 -0.003 0.000 1.008 126 T CB 1.983 70.878 68.868 0.045 0.000 1.259 126 T HN 0.550 nan 8.240 nan 0.000 0.520 127 M N 2.056 121.675 119.600 0.032 0.000 2.326 127 M HA 0.428 4.908 4.480 -0.000 0.000 0.306 127 M C -1.132 175.226 176.300 0.097 0.000 1.054 127 M CA -0.212 55.096 55.300 0.013 0.000 0.922 127 M CB 1.246 33.878 32.600 0.053 0.000 1.632 127 M HN 0.748 nan 8.290 nan 0.000 0.436 128 D N 3.813 124.192 120.400 -0.034 0.000 3.003 128 D HA -0.173 4.467 4.640 -0.000 0.000 0.223 128 D C -0.690 175.695 176.300 0.142 0.000 1.204 128 D CA 0.835 54.865 54.000 0.050 0.000 0.828 128 D CB -0.919 39.902 40.800 0.035 0.000 0.918 128 D HN 0.628 nan 8.370 nan 0.000 0.401 129 L N 1.381 122.615 121.223 0.018 0.000 2.525 129 L HA -0.072 4.268 4.340 -0.000 0.000 0.278 129 L C 2.440 179.337 176.870 0.046 0.000 1.218 129 L CA 0.001 54.840 54.840 -0.002 0.000 0.878 129 L CB 0.499 42.482 42.059 -0.126 0.000 1.127 129 L HN 0.419 nan 8.230 nan 0.000 0.492 130 H N 3.180 122.251 119.070 0.002 0.000 2.390 130 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 130 H C 0.211 175.529 175.328 -0.016 0.000 1.106 130 H CA 1.182 57.241 56.048 0.018 0.000 1.297 130 H CB 0.468 30.249 29.762 0.032 0.000 1.375 130 H HN 0.660 nan 8.280 nan 0.000 0.509 131 A N -0.856 121.897 122.820 -0.111 0.000 2.408 131 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 131 A C 0.884 178.363 177.584 -0.175 0.000 1.040 131 A CA 0.067 51.998 52.037 -0.176 0.000 0.707 131 A CB 1.040 19.961 19.000 -0.132 0.000 1.235 131 A HN 0.340 nan 8.150 nan 0.000 0.418 132 A N 1.440 124.173 122.820 -0.145 0.000 2.024 132 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 132 A C 1.690 179.165 177.584 -0.182 0.000 1.164 132 A CA 2.189 54.146 52.037 -0.133 0.000 0.643 132 A CB -0.382 18.568 19.000 -0.084 0.000 0.806 132 A HN 0.861 nan 8.150 nan 0.000 0.451 133 Q N -0.265 119.409 119.800 -0.210 0.000 2.291 133 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 133 Q C 1.682 177.356 176.000 -0.543 0.000 0.976 133 Q CA 1.107 56.754 55.803 -0.260 0.000 0.875 133 Q CB -0.501 28.126 28.738 -0.186 0.000 0.927 133 Q HN 0.779 nan 8.270 nan 0.000 0.450 134 I N 0.375 120.525 120.570 -0.700 0.000 2.423 134 I HA -0.326 3.844 4.170 -0.000 0.000 0.254 134 I C 2.079 177.898 176.117 -0.497 0.000 1.151 134 I CA 1.072 61.734 61.300 -1.064 0.000 1.421 134 I CB -0.269 37.312 38.000 -0.698 0.000 1.079 134 I HN 0.349 nan 8.210 nan 0.000 0.431 135 Q N 0.353 120.000 119.800 -0.254 0.000 2.181 135 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 135 Q C 2.192 178.242 176.000 0.083 0.000 0.980 135 Q CA 1.498 57.280 55.803 -0.035 0.000 0.862 135 Q CB -0.298 28.407 28.738 -0.054 0.000 0.905 135 Q HN 0.642 nan 8.270 nan 0.000 0.429 136 G N -0.976 107.813 108.800 -0.018 0.000 2.848 136 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 136 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 136 G C 0.883 175.946 174.900 0.271 0.000 1.152 136 G CA -0.260 44.902 45.100 0.103 0.000 0.789 136 G HN 0.299 nan 8.290 nan 0.000 0.531 137 F N -0.578 119.377 119.950 0.010 0.000 2.780 137 F HA 0.311 4.838 4.527 -0.000 0.000 0.299 137 F C 0.454 176.102 175.800 -0.254 0.000 1.146 137 F CA -0.478 57.436 58.000 -0.143 0.000 1.428 137 F CB 0.178 39.028 39.000 -0.250 0.000 1.115 137 F HN -0.023 nan 8.300 nan 0.000 0.583 138 F N -0.340 119.714 119.950 0.174 0.000 2.541 138 F HA 0.263 4.790 4.527 -0.000 0.000 0.331 138 F C 0.855 176.704 175.800 0.082 0.000 1.057 138 F CA -0.808 57.260 58.000 0.113 0.000 0.975 138 F CB 0.780 39.834 39.000 0.091 0.000 1.246 138 F HN -0.318 nan 8.300 nan 0.000 0.484 139 D N 0.353 120.925 120.400 0.287 0.000 2.454 139 D HA 0.142 4.782 4.640 -0.000 0.000 0.219 139 D C 0.488 176.882 176.300 0.157 0.000 1.081 139 D CA 0.489 54.591 54.000 0.170 0.000 0.867 139 D CB 0.439 41.306 40.800 0.112 0.000 1.054 139 D HN 0.345 nan 8.370 nan 0.000 0.500 140 I N -0.371 120.320 120.570 0.201 0.000 2.764 140 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 140 I C -2.365 173.797 176.117 0.075 0.000 1.045 140 I CA -2.053 59.318 61.300 0.119 0.000 1.340 140 I CB 0.118 38.188 38.000 0.116 0.000 1.436 140 I HN -0.364 nan 8.210 nan 0.000 0.567 141 P HA 0.170 nan 4.420 nan 0.000 0.267 141 P C -0.891 176.494 177.300 0.142 0.000 1.205 141 P CA -0.021 63.110 63.100 0.052 0.000 0.765 141 P CB 0.856 32.509 31.700 -0.078 0.000 0.828 142 V N 3.831 123.777 119.914 0.055 0.000 2.604 142 V HA 0.341 4.461 4.120 -0.000 0.000 0.305 142 V C -0.374 175.758 176.094 0.064 0.000 1.043 142 V CA -0.467 61.805 62.300 -0.047 0.000 0.888 142 V CB 2.228 33.928 31.823 -0.206 0.000 0.995 142 V HN 0.426 nan 8.190 nan 0.000 0.429 143 D N 3.215 123.644 120.400 0.049 0.000 2.440 143 D HA 0.258 4.898 4.640 -0.000 0.000 0.239 143 D C -0.664 175.628 176.300 -0.013 0.000 1.084 143 D CA -0.242 53.821 54.000 0.104 0.000 0.843 143 D CB 1.741 42.649 40.800 0.180 0.000 1.097 143 D HN 0.512 nan 8.370 nan 0.000 0.531 144 N N 3.294 121.949 118.700 -0.075 0.000 2.485 144 N HA 0.224 4.964 4.740 -0.000 0.000 0.243 144 N C -0.646 174.507 175.510 -0.596 0.000 0.987 144 N CA -0.297 52.583 53.050 -0.283 0.000 0.940 144 N CB 0.484 38.790 38.487 -0.301 0.000 1.122 144 N HN 0.286 nan 8.380 nan 0.000 0.509 145 L N 2.661 123.642 121.223 -0.403 0.000 2.456 145 L HA 0.366 4.706 4.340 -0.000 0.000 0.257 145 L C -0.413 176.038 176.870 -0.698 0.000 1.162 145 L CA -0.614 53.989 54.840 -0.395 0.000 0.808 145 L CB 0.430 42.441 42.059 -0.080 0.000 1.136 145 L HN 0.470 nan 8.230 nan 0.000 0.466 146 Y N -0.964 119.328 120.300 -0.015 0.000 2.446 146 Y HA 0.466 5.016 4.550 -0.000 0.000 0.345 146 Y C 0.513 176.387 175.900 -0.044 0.000 0.984 146 Y CA -0.858 57.202 58.100 -0.067 0.000 1.058 146 Y CB 1.845 40.235 38.460 -0.117 0.000 1.220 146 Y HN 0.550 nan 8.280 nan 0.000 0.455 147 A N 0.932 123.796 122.820 0.073 0.000 2.238 147 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 147 A C 1.835 179.426 177.584 0.011 0.000 1.179 147 A CA 0.439 52.480 52.037 0.006 0.000 0.827 147 A CB -0.297 18.660 19.000 -0.072 0.000 0.856 147 A HN 0.980 nan 8.150 nan 0.000 0.488 148 E N 0.708 120.929 120.200 0.035 0.000 2.068 148 E HA -0.231 4.119 4.350 -0.000 0.000 0.207 148 E C -0.776 175.818 176.600 -0.009 0.000 1.032 148 E CA 2.157 58.554 56.400 -0.005 0.000 0.839 148 E CB -0.725 28.951 29.700 -0.040 0.000 0.758 148 E HN 0.419 nan 8.360 nan 0.000 0.457 149 P HA -0.197 nan 4.420 nan 0.000 0.215 149 P C 1.058 178.354 177.300 -0.006 0.000 1.157 149 P CA 2.316 65.411 63.100 -0.008 0.000 0.874 149 P CB -0.152 31.550 31.700 0.002 0.000 0.790 150 A N -0.820 122.004 122.820 0.007 0.000 1.933 150 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 150 A C 2.342 179.955 177.584 0.049 0.000 1.175 150 A CA 1.832 53.882 52.037 0.023 0.000 0.628 150 A CB -1.716 17.294 19.000 0.017 0.000 0.814 150 A HN 0.038 nan 8.150 nan 0.000 0.444 151 V N -0.324 119.599 119.914 0.015 0.000 2.295 151 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 151 V C 2.501 178.624 176.094 0.049 0.000 1.049 151 V CA 1.791 64.103 62.300 0.019 0.000 1.024 151 V CB -0.763 31.039 31.823 -0.034 0.000 0.648 151 V HN 0.467 nan 8.190 nan 0.000 0.447 152 L N 0.065 121.281 121.223 -0.011 0.000 1.989 152 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 152 L C 2.406 179.201 176.870 -0.125 0.000 1.071 152 L CA 1.985 56.781 54.840 -0.074 0.000 0.749 152 L CB -1.092 40.916 42.059 -0.084 0.000 0.890 152 L HN 0.308 nan 8.230 nan 0.000 0.431 153 K N -1.743 118.612 120.400 -0.074 0.000 2.032 153 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 153 K C 2.258 178.810 176.600 -0.079 0.000 1.048 153 K CA 1.937 58.166 56.287 -0.096 0.000 0.927 153 K CB -0.460 32.017 32.500 -0.038 0.000 0.712 153 K HN 0.347 nan 8.250 nan 0.000 0.441 154 W N 1.278 122.491 121.300 -0.145 0.000 2.363 154 W HA -0.130 4.530 4.660 -0.000 0.000 0.296 154 W C 1.527 177.947 176.519 -0.166 0.000 1.212 154 W CA 1.337 58.610 57.345 -0.119 0.000 1.260 154 W CB -0.027 29.389 29.460 -0.074 0.000 1.131 154 W HN 0.021 nan 8.180 nan 0.000 0.530 155 I N 0.443 121.114 120.570 0.168 0.000 2.226 155 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 155 I C 2.424 178.286 176.117 -0.425 0.000 1.100 155 I CA 1.524 62.816 61.300 -0.014 0.000 1.374 155 I CB -0.597 37.377 38.000 -0.043 0.000 1.057 155 I HN -0.030 nan 8.210 nan 0.000 0.413 156 R N 0.735 120.834 120.500 -0.668 0.000 2.092 156 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 156 R C 1.971 177.951 176.300 -0.532 0.000 1.119 156 R CA 1.287 56.742 56.100 -1.075 0.000 0.970 156 R CB -0.182 29.527 30.300 -0.984 0.000 0.864 156 R HN 0.487 nan 8.270 nan 0.000 0.440 157 E N -0.189 119.755 120.200 -0.426 0.000 2.371 157 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 157 E C 0.889 177.244 176.600 -0.409 0.000 1.012 157 E CA 0.433 56.630 56.400 -0.339 0.000 0.860 157 E CB 0.198 29.712 29.700 -0.310 0.000 0.811 157 E HN 0.389 nan 8.360 nan 0.000 0.502 158 N N 0.323 118.648 118.700 -0.625 0.000 2.181 158 N HA 0.172 4.912 4.740 -0.000 0.000 0.207 158 N C -0.010 175.297 175.510 -0.339 0.000 1.182 158 N CA 0.201 52.861 53.050 -0.652 0.000 0.893 158 N CB 1.535 39.131 38.487 -1.484 0.000 1.032 158 N HN 0.063 nan 8.380 nan 0.000 0.513 159 I N 1.632 122.056 120.570 -0.244 0.000 2.411 159 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 159 I C 1.326 177.523 176.117 0.134 0.000 1.012 159 I CA -0.261 60.994 61.300 -0.076 0.000 1.119 159 I CB 1.800 39.696 38.000 -0.175 0.000 1.261 159 I HN -0.036 nan 8.210 nan 0.000 0.448 160 S N 3.810 119.578 115.700 0.113 0.000 2.368 160 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 160 S C 1.065 175.721 174.600 0.093 0.000 1.029 160 S CA 0.924 59.200 58.200 0.128 0.000 0.988 160 S CB -0.278 62.963 63.200 0.068 0.000 0.838 160 S HN 0.677 nan 8.310 nan 0.000 0.462 161 E N 1.974 122.216 120.200 0.070 0.000 2.320 161 E HA 0.113 4.463 4.350 -0.000 0.000 0.189 161 E C 1.171 177.779 176.600 0.014 0.000 1.100 161 E CA 0.005 56.407 56.400 0.003 0.000 1.009 161 E CB -0.628 29.090 29.700 0.029 0.000 1.145 161 E HN 0.853 nan 8.360 nan 0.000 0.454 162 W N 0.463 121.738 121.300 -0.042 0.000 2.425 162 W HA -0.095 4.565 4.660 -0.000 0.000 0.277 162 W C 0.786 177.293 176.519 -0.019 0.000 1.231 162 W CA 0.158 57.478 57.345 -0.042 0.000 1.248 162 W CB -0.400 29.026 29.460 -0.056 0.000 1.117 162 W HN 0.048 nan 8.180 nan 0.000 0.568 163 R N 1.215 121.225 120.500 -0.816 0.000 2.159 163 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 163 R C 0.336 176.460 176.300 -0.294 0.000 1.131 163 R CA 1.044 56.664 56.100 -0.799 0.000 0.982 163 R CB -0.652 29.182 30.300 -0.776 0.000 0.868 163 R HN 0.338 nan 8.270 nan 0.000 0.453 164 N N 0.106 118.706 118.700 -0.168 0.000 2.553 164 N HA 0.059 4.799 4.740 -0.000 0.000 0.298 164 N C 0.046 175.552 175.510 -0.006 0.000 1.596 164 N CA -0.124 52.883 53.050 -0.073 0.000 0.910 164 N CB 0.627 39.069 38.487 -0.076 0.000 1.336 164 N HN 0.187 nan 8.380 nan 0.000 0.497 165 C N -0.643 118.681 119.300 0.041 0.000 2.352 165 C HA 0.784 5.244 4.460 -0.000 0.000 0.387 165 C C 0.581 175.621 174.990 0.083 0.000 1.294 165 C CA -0.326 58.738 59.018 0.076 0.000 2.137 165 C CB 0.922 28.729 27.740 0.112 0.000 2.146 165 C HN 0.185 nan 8.230 nan 0.000 0.559 166 T N 2.324 116.933 114.554 0.092 0.000 2.848 166 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 166 T C -0.401 174.373 174.700 0.123 0.000 0.995 166 T CA -0.127 62.030 62.100 0.095 0.000 0.970 166 T CB 0.898 69.805 68.868 0.065 0.000 0.976 166 T HN 0.549 nan 8.240 nan 0.000 0.441 167 I N 4.033 124.691 120.570 0.147 0.000 2.337 167 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 167 I C 0.090 176.308 176.117 0.168 0.000 1.046 167 I CA -0.539 60.850 61.300 0.149 0.000 1.324 167 I CB 0.416 38.501 38.000 0.142 0.000 1.409 167 I HN 0.306 nan 8.210 nan 0.000 0.494 168 V N 5.276 125.279 119.914 0.148 0.000 2.483 168 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 168 V C 0.393 176.568 176.094 0.136 0.000 1.035 168 V CA -0.634 61.756 62.300 0.149 0.000 0.896 168 V CB 1.871 33.777 31.823 0.139 0.000 0.986 168 V HN 0.826 nan 8.190 nan 0.000 0.447 169 S N 4.794 120.576 115.700 0.137 0.000 2.457 169 S HA 0.447 4.917 4.470 -0.000 0.000 0.289 169 S C -1.676 172.996 174.600 0.121 0.000 1.163 169 S CA -1.489 56.779 58.200 0.113 0.000 1.078 169 S CB 1.653 64.912 63.200 0.097 0.000 0.987 169 S HN 0.569 nan 8.310 nan 0.000 0.482 170 P HA 0.012 nan 4.420 nan 0.000 0.220 170 P C -0.569 176.806 177.300 0.125 0.000 1.148 170 P CA 1.141 64.316 63.100 0.126 0.000 0.803 170 P CB 0.024 31.799 31.700 0.125 0.000 0.782 171 D N -4.097 116.378 120.400 0.124 0.000 2.664 171 D HA 0.454 5.094 4.640 -0.000 0.000 0.292 171 D C 0.617 176.994 176.300 0.128 0.000 1.214 171 D CA -0.856 53.231 54.000 0.144 0.000 0.932 171 D CB -0.079 40.805 40.800 0.139 0.000 1.420 171 D HN -0.190 nan 8.370 nan 0.000 0.471 172 A N -0.230 122.674 122.820 0.140 0.000 1.969 172 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 172 A C 1.997 179.603 177.584 0.038 0.000 1.169 172 A CA 1.752 53.825 52.037 0.060 0.000 0.635 172 A CB -1.472 17.512 19.000 -0.025 0.000 0.810 172 A HN 0.661 nan 8.150 nan 0.000 0.445 173 G N -0.844 107.990 108.800 0.057 0.000 2.559 173 G HA2 0.147 4.107 3.960 -0.000 0.000 0.216 173 G HA3 0.147 4.107 3.960 -0.000 0.000 0.216 173 G C 1.111 176.014 174.900 0.005 0.000 1.126 173 G CA 0.975 46.095 45.100 0.033 0.000 0.778 173 G HN 0.734 nan 8.290 nan 0.000 0.543 174 G N -0.128 108.685 108.800 0.022 0.000 3.337 174 G HA2 0.398 4.358 3.960 -0.000 0.000 0.246 174 G HA3 0.398 4.358 3.960 -0.000 0.000 0.246 174 G C 1.523 176.410 174.900 -0.021 0.000 1.131 174 G CA 1.008 46.109 45.100 0.002 0.000 0.773 174 G HN 0.436 nan 8.290 nan 0.000 0.544 175 A N 1.607 124.409 122.820 -0.030 0.000 1.859 175 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 175 A C 2.181 179.678 177.584 -0.144 0.000 1.209 175 A CA 2.091 54.082 52.037 -0.075 0.000 0.639 175 A CB -0.452 18.505 19.000 -0.072 0.000 0.835 175 A HN 0.338 nan 8.150 nan 0.000 0.450 176 K N -1.105 119.218 120.400 -0.129 0.000 2.074 176 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 176 K C 2.418 178.938 176.600 -0.133 0.000 1.048 176 K CA 1.708 57.910 56.287 -0.143 0.000 0.926 176 K CB -0.169 32.261 32.500 -0.117 0.000 0.713 176 K HN 0.476 nan 8.250 nan 0.000 0.444 177 R N 0.418 120.857 120.500 -0.102 0.000 2.073 177 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 177 R C 2.195 178.451 176.300 -0.073 0.000 1.134 177 R CA 1.857 57.907 56.100 -0.082 0.000 0.952 177 R CB -0.134 30.132 30.300 -0.056 0.000 0.850 177 R HN 0.232 nan 8.270 nan 0.000 0.433 178 V N -1.474 118.402 119.914 -0.064 0.000 2.591 178 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 178 V C 2.174 178.220 176.094 -0.080 0.000 1.053 178 V CA 1.804 64.085 62.300 -0.032 0.000 1.068 178 V CB -0.850 30.994 31.823 0.035 0.000 0.689 178 V HN 0.470 nan 8.190 nan 0.000 0.462 179 T N -1.757 112.660 114.554 -0.228 0.000 2.867 179 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 179 T C 2.088 176.689 174.700 -0.164 0.000 1.057 179 T CA 1.839 63.732 62.100 -0.345 0.000 1.136 179 T CB -0.604 67.917 68.868 -0.579 0.000 0.874 179 T HN 0.605 nan 8.240 nan 0.000 0.466 180 S N 1.132 116.750 115.700 -0.136 0.000 2.355 180 S HA 0.006 4.476 4.470 -0.000 0.000 0.222 180 S C 2.050 176.613 174.600 -0.063 0.000 1.031 180 S CA 0.884 59.022 58.200 -0.103 0.000 0.993 180 S CB -0.625 62.502 63.200 -0.121 0.000 0.859 180 S HN 0.587 nan 8.310 nan 0.000 0.453 181 I N 1.522 122.064 120.570 -0.047 0.000 2.315 181 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 181 I C 2.798 178.932 176.117 0.029 0.000 1.117 181 I CA 0.997 62.289 61.300 -0.014 0.000 1.404 181 I CB -0.469 37.528 38.000 -0.005 0.000 1.071 181 I HN 0.415 nan 8.210 nan 0.000 0.419 182 A N 0.305 123.153 122.820 0.046 0.000 1.969 182 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 182 A C 1.870 179.511 177.584 0.096 0.000 1.169 182 A CA 1.749 53.850 52.037 0.107 0.000 0.635 182 A CB -0.418 18.691 19.000 0.182 0.000 0.810 182 A HN 0.300 nan 8.150 nan 0.000 0.445 183 D N -0.564 119.865 120.400 0.049 0.000 2.123 183 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 183 D C 2.129 178.456 176.300 0.046 0.000 0.976 183 D CA 0.936 54.962 54.000 0.043 0.000 0.831 183 D CB -0.214 40.587 40.800 0.002 0.000 0.974 183 D HN 0.185 nan 8.370 nan 0.000 0.469 184 R N 0.086 120.604 120.500 0.031 0.000 2.096 184 R HA 0.065 4.405 4.340 -0.000 0.000 0.235 184 R C 2.206 178.555 176.300 0.081 0.000 1.127 184 R CA 0.579 56.699 56.100 0.033 0.000 0.968 184 R CB -0.495 29.806 30.300 0.002 0.000 0.861 184 R HN 0.231 nan 8.270 nan 0.000 0.440 185 L N -0.174 121.119 121.223 0.116 0.000 2.418 185 L HA 0.072 4.412 4.340 -0.000 0.000 0.218 185 L C 0.122 177.135 176.870 0.239 0.000 1.125 185 L CA 0.114 55.096 54.840 0.236 0.000 0.835 185 L CB -0.147 42.070 42.059 0.263 0.000 0.953 185 L HN 0.338 nan 8.230 nan 0.000 0.454 186 N N 0.420 119.206 118.700 0.144 0.000 2.816 186 N HA -0.132 4.608 4.740 -0.000 0.000 0.247 186 N C -0.388 175.176 175.510 0.090 0.000 1.100 186 N CA 0.895 54.007 53.050 0.102 0.000 0.687 186 N CB -1.035 37.500 38.487 0.081 0.000 1.003 186 N HN 0.305 nan 8.380 nan 0.000 0.554 187 V N -3.707 116.277 119.914 0.115 0.000 3.184 187 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 187 V C 0.404 176.564 176.094 0.110 0.000 1.243 187 V CA -0.837 61.521 62.300 0.097 0.000 1.058 187 V CB 1.791 33.687 31.823 0.122 0.000 1.183 187 V HN -0.081 nan 8.190 nan 0.000 0.471 188 D N 0.665 121.111 120.400 0.077 0.000 2.348 188 D HA 0.557 5.197 4.640 -0.000 0.000 0.249 188 D C -0.586 175.789 176.300 0.124 0.000 1.110 188 D CA 0.306 54.332 54.000 0.043 0.000 0.967 188 D CB 1.557 42.328 40.800 -0.048 0.000 1.139 188 D HN 0.678 nan 8.370 nan 0.000 0.466 189 F N -1.340 118.630 119.950 0.033 0.000 2.603 189 F HA 0.825 5.352 4.527 -0.000 0.000 0.317 189 F C -1.150 174.671 175.800 0.035 0.000 1.066 189 F CA -1.151 56.871 58.000 0.036 0.000 0.941 189 F CB 1.393 40.409 39.000 0.028 0.000 1.291 189 F HN 0.375 nan 8.300 nan 0.000 0.472 190 A N 2.319 125.265 122.820 0.210 0.000 2.594 190 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 190 A C -2.343 175.373 177.584 0.220 0.000 1.105 190 A CA -0.832 51.261 52.037 0.092 0.000 0.694 190 A CB 1.837 20.856 19.000 0.030 0.000 1.291 190 A HN 1.336 nan 8.150 nan 0.000 0.410 191 L N 0.707 122.030 121.223 0.166 0.000 2.434 191 L HA 0.795 5.135 4.340 -0.000 0.000 0.260 191 L C -1.700 175.248 176.870 0.130 0.000 0.983 191 L CA -0.676 54.262 54.840 0.162 0.000 0.820 191 L CB 1.695 43.861 42.059 0.177 0.000 1.361 191 L HN 0.709 nan 8.230 nan 0.000 0.410 192 I N 2.427 123.077 120.570 0.134 0.000 2.562 192 I HA 0.442 4.612 4.170 -0.000 0.000 0.301 192 I C -1.279 174.949 176.117 0.185 0.000 1.003 192 I CA -0.712 60.668 61.300 0.133 0.000 1.127 192 I CB 1.905 39.971 38.000 0.110 0.000 1.304 192 I HN 0.641 nan 8.210 nan 0.000 0.446 193 H N 4.900 123.999 119.070 0.048 0.000 2.856 193 H HA 0.390 4.946 4.556 -0.000 0.000 0.355 193 H C -1.372 173.974 175.328 0.029 0.000 1.079 193 H CA -0.783 55.289 56.048 0.041 0.000 1.240 193 H CB 1.612 31.397 29.762 0.038 0.000 1.701 193 H HN 0.329 nan 8.280 nan 0.000 0.527 194 K N 3.699 123.789 120.400 -0.518 0.000 2.262 194 K HA 0.075 4.395 4.320 -0.000 0.000 0.282 194 K C -0.420 175.766 176.600 -0.690 0.000 1.066 194 K CA -0.678 55.352 56.287 -0.428 0.000 0.901 194 K CB 0.849 33.220 32.500 -0.215 0.000 1.089 194 K HN 0.634 nan 8.250 nan 0.000 0.476 195 E N 3.216 123.178 120.200 -0.397 0.000 2.558 195 E HA -0.112 4.238 4.350 -0.000 0.000 0.235 195 E C -0.245 176.267 176.600 -0.147 0.000 1.217 195 E CA 0.721 56.990 56.400 -0.219 0.000 0.955 195 E CB -0.020 29.633 29.700 -0.079 0.000 1.027 195 E HN 0.261 nan 8.360 nan 0.000 0.491 204 R N -0.216 120.231 120.500 -0.089 0.000 2.573 204 R HA 0.759 5.099 4.340 -0.000 0.000 0.272 204 R C -0.485 175.758 176.300 -0.094 0.000 1.009 204 R CA -0.743 55.305 56.100 -0.086 0.000 1.059 204 R CB 1.455 31.724 30.300 -0.053 0.000 1.112 204 R HN 0.340 nan 8.270 nan 0.000 0.517 205 M N 2.099 121.652 119.600 -0.078 0.000 2.300 205 M HA 0.341 4.821 4.480 -0.000 0.000 0.348 205 M C -0.873 175.420 176.300 -0.011 0.000 1.151 205 M CA -1.054 54.213 55.300 -0.056 0.000 1.046 205 M CB 2.265 34.842 32.600 -0.039 0.000 1.647 205 M HN 0.393 nan 8.290 nan 0.000 0.451 206 V N 3.775 123.702 119.914 0.021 0.000 2.667 206 V HA 0.600 4.720 4.120 -0.000 0.000 0.308 206 V C -0.724 175.413 176.094 0.071 0.000 1.048 206 V CA -0.836 61.495 62.300 0.052 0.000 0.928 206 V CB 2.277 34.153 31.823 0.087 0.000 1.004 206 V HN 0.744 nan 8.190 nan 0.000 0.444 207 L N 4.812 126.069 121.223 0.056 0.000 2.410 207 L HA 0.824 5.164 4.340 -0.000 0.000 0.270 207 L C -1.023 175.871 176.870 0.041 0.000 0.983 207 L CA -0.646 54.227 54.840 0.056 0.000 0.822 207 L CB 1.993 44.079 42.059 0.044 0.000 1.285 207 L HN 0.612 nan 8.230 nan 0.000 0.409 208 V N 1.654 121.593 119.914 0.043 0.000 2.540 208 V HA 1.084 5.204 4.120 -0.000 0.000 0.302 208 V C -0.077 176.002 176.094 -0.024 0.000 1.035 208 V CA 0.289 62.598 62.300 0.015 0.000 0.873 208 V CB 0.880 32.723 31.823 0.033 0.000 0.992 208 V HN 1.195 nan 8.190 nan 0.000 0.428 209 G N 2.776 111.529 108.800 -0.079 0.000 2.459 209 G HA2 0.152 4.112 3.960 -0.000 0.000 0.685 209 G HA3 0.152 4.112 3.960 -0.000 0.000 0.685 209 G C -1.437 173.401 174.900 -0.103 0.000 1.303 209 G CA -0.266 44.735 45.100 -0.166 0.000 0.907 209 G HN 1.324 nan 8.290 nan 0.000 0.632 210 D N -0.278 120.049 120.400 -0.121 0.000 2.313 210 D HA 0.513 5.153 4.640 -0.000 0.000 0.239 210 D C 1.359 177.639 176.300 -0.035 0.000 1.142 210 D CA 0.457 54.417 54.000 -0.067 0.000 0.847 210 D CB 1.380 42.138 40.800 -0.070 0.000 1.082 210 D HN 1.218 nan 8.370 nan 0.000 0.480 211 V N 1.228 121.136 119.914 -0.009 0.000 3.548 211 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 211 V C 0.709 176.814 176.094 0.019 0.000 1.446 211 V CA -0.515 61.795 62.300 0.016 0.000 1.023 211 V CB -0.551 31.291 31.823 0.033 0.000 0.820 211 V HN 0.229 nan 8.190 nan 0.000 0.438 212 K N 2.296 122.700 120.400 0.007 0.000 2.472 212 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 212 K C 0.222 176.828 176.600 0.010 0.000 1.028 212 K CA 1.132 57.424 56.287 0.008 0.000 1.045 212 K CB -0.735 31.765 32.500 0.000 0.000 0.902 212 K HN 0.471 nan 8.250 nan 0.000 0.478 213 D N 2.416 122.825 120.400 0.016 0.000 2.699 213 D HA -0.224 4.416 4.640 -0.000 0.000 0.239 213 D C -0.907 175.407 176.300 0.022 0.000 1.136 213 D CA 1.250 55.260 54.000 0.017 0.000 0.668 213 D CB -0.816 39.989 40.800 0.008 0.000 1.060 213 D HN 0.773 nan 8.370 nan 0.000 0.429 214 R N -3.056 117.465 120.500 0.036 0.000 2.664 214 R HA 0.556 4.896 4.340 -0.000 0.000 0.266 214 R C -0.775 175.571 176.300 0.077 0.000 1.046 214 R CA -1.098 55.029 56.100 0.046 0.000 0.885 214 R CB 0.805 31.124 30.300 0.031 0.000 1.254 214 R HN -0.139 nan 8.270 nan 0.000 0.465 215 V N 1.262 121.236 119.914 0.100 0.000 2.599 215 V HA 0.323 4.443 4.120 -0.000 0.000 0.300 215 V C 0.518 176.705 176.094 0.154 0.000 1.034 215 V CA 0.237 62.632 62.300 0.157 0.000 1.115 215 V CB 0.836 32.759 31.823 0.166 0.000 0.934 215 V HN 0.845 nan 8.190 nan 0.000 0.485 216 A N 6.966 129.904 122.820 0.197 0.000 2.271 216 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 216 A C -0.457 177.275 177.584 0.246 0.000 1.245 216 A CA -0.532 51.614 52.037 0.181 0.000 0.857 216 A CB 0.317 19.407 19.000 0.149 0.000 1.175 216 A HN 0.787 nan 8.150 nan 0.000 0.512 217 I N 3.902 124.590 120.570 0.196 0.000 2.330 217 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 217 I C -0.506 175.717 176.117 0.176 0.000 1.025 217 I CA -0.252 61.171 61.300 0.205 0.000 1.197 217 I CB 1.103 39.178 38.000 0.125 0.000 1.358 217 I HN 0.521 nan 8.210 nan 0.000 0.467 218 L N 7.222 128.567 121.223 0.203 0.000 2.361 218 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 218 L C -0.348 176.586 176.870 0.108 0.000 1.113 218 L CA -0.231 54.709 54.840 0.166 0.000 0.849 218 L CB 0.892 43.080 42.059 0.215 0.000 1.155 218 L HN 0.329 nan 8.230 nan 0.000 0.452 219 V N 2.963 122.927 119.914 0.085 0.000 2.540 219 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 219 V C -0.675 175.443 176.094 0.040 0.000 1.035 219 V CA -0.533 61.793 62.300 0.043 0.000 0.873 219 V CB 2.052 33.894 31.823 0.033 0.000 0.992 219 V HN 0.665 nan 8.190 nan 0.000 0.428 220 D N 1.173 121.586 120.400 0.020 0.000 2.609 220 D HA 0.289 4.929 4.640 -0.000 0.000 0.239 220 D C 0.239 176.547 176.300 0.014 0.000 1.229 220 D CA -0.342 53.678 54.000 0.034 0.000 0.808 220 D CB 2.256 43.090 40.800 0.058 0.000 1.448 220 D HN 0.591 nan 8.370 nan 0.000 0.433 221 D N 1.126 121.556 120.400 0.049 0.000 2.183 221 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 221 D C 0.826 177.176 176.300 0.083 0.000 0.969 221 D CA 1.027 55.061 54.000 0.057 0.000 0.842 221 D CB 0.011 40.899 40.800 0.146 0.000 0.957 221 D HN 0.554 nan 8.370 nan 0.000 0.484 222 M N -2.210 117.449 119.600 0.097 0.000 2.682 222 M HA 0.733 5.213 4.480 -0.000 0.000 0.272 222 M C -2.166 174.154 176.300 0.033 0.000 1.232 222 M CA -1.162 54.177 55.300 0.066 0.000 0.849 222 M CB 2.735 35.399 32.600 0.106 0.000 1.695 222 M HN -0.145 nan 8.290 nan 0.000 0.481 223 A N 0.695 123.510 122.820 -0.009 0.000 2.459 223 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 223 A C -1.213 176.391 177.584 0.033 0.000 1.039 223 A CA -0.294 51.770 52.037 0.046 0.000 0.698 223 A CB 1.893 20.968 19.000 0.124 0.000 1.261 223 A HN 1.011 nan 8.150 nan 0.000 0.405 224 D N 0.961 121.398 120.400 0.061 0.000 2.855 224 D HA 0.032 4.672 4.640 -0.000 0.000 0.257 224 D C 1.995 178.363 176.300 0.112 0.000 1.542 224 D CA 1.755 55.788 54.000 0.055 0.000 1.164 224 D CB 0.388 41.193 40.800 0.007 0.000 1.004 224 D HN 0.527 nan 8.370 nan 0.000 0.293 225 T N -2.046 112.551 114.554 0.072 0.000 3.055 225 T HA 0.017 4.367 4.350 -0.000 0.000 0.265 225 T C 1.398 176.138 174.700 0.067 0.000 1.111 225 T CA 0.842 62.978 62.100 0.061 0.000 1.118 225 T CB -0.886 68.004 68.868 0.035 0.000 0.909 225 T HN 0.431 nan 8.240 nan 0.000 0.501 226 C N 0.661 120.017 119.300 0.092 0.000 4.392 226 C HA -0.160 4.300 4.460 -0.000 0.000 0.280 226 C C 2.400 177.431 174.990 0.067 0.000 1.381 226 C CA -0.175 58.901 59.018 0.096 0.000 1.871 226 C CB -2.432 25.358 27.740 0.084 0.000 1.323 226 C HN 0.817 nan 8.230 nan 0.000 0.772 227 G N 0.224 109.052 108.800 0.047 0.000 2.459 227 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 227 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 227 G C 1.339 176.274 174.900 0.059 0.000 1.183 227 G CA 1.909 47.017 45.100 0.013 0.000 0.776 227 G HN 0.578 nan 8.290 nan 0.000 0.552 228 T N 1.191 115.819 114.554 0.123 0.000 2.622 228 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 228 T C 2.325 177.127 174.700 0.169 0.000 1.047 228 T CA 1.272 63.468 62.100 0.160 0.000 1.159 228 T CB -0.260 68.684 68.868 0.128 0.000 0.863 228 T HN 0.108 nan 8.240 nan 0.000 0.422 229 I N 0.699 121.370 120.570 0.167 0.000 2.248 229 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 229 I C 2.406 178.733 176.117 0.351 0.000 1.107 229 I CA 1.034 62.480 61.300 0.242 0.000 1.373 229 I CB -0.341 37.779 38.000 0.199 0.000 1.055 229 I HN 0.349 nan 8.210 nan 0.000 0.418 230 C N -0.837 118.596 119.300 0.221 0.000 2.475 230 C HA -0.086 4.374 4.460 -0.000 0.000 0.279 230 C C 2.676 177.634 174.990 -0.053 0.000 1.322 230 C CA 0.263 59.319 59.018 0.064 0.000 1.734 230 C CB -1.319 26.400 27.740 -0.035 0.000 2.005 230 C HN 0.517 nan 8.230 nan 0.000 0.495 231 H N 0.826 119.921 119.070 0.042 0.000 2.357 231 H HA -0.000 4.556 4.556 -0.000 0.000 0.301 231 H C 2.436 177.771 175.328 0.012 0.000 1.082 231 H CA 1.737 57.792 56.048 0.012 0.000 1.342 231 H CB -0.609 29.165 29.762 0.019 0.000 1.389 231 H HN 0.463 nan 8.280 nan 0.000 0.511 232 A N 0.977 123.903 122.820 0.177 0.000 1.972 232 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 232 A C 2.655 180.289 177.584 0.082 0.000 1.169 232 A CA 1.609 53.724 52.037 0.129 0.000 0.635 232 A CB -0.661 18.430 19.000 0.152 0.000 0.810 232 A HN 0.437 nan 8.150 nan 0.000 0.446 233 A N 0.007 122.843 122.820 0.027 0.000 1.873 233 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 233 A C 1.813 179.337 177.584 -0.100 0.000 1.186 233 A CA 1.627 53.599 52.037 -0.108 0.000 0.616 233 A CB -0.494 18.201 19.000 -0.508 0.000 0.823 233 A HN 0.481 nan 8.150 nan 0.000 0.442 234 D N -0.161 120.194 120.400 -0.075 0.000 2.097 234 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 234 D C 1.854 178.151 176.300 -0.005 0.000 0.989 234 D CA 1.083 55.059 54.000 -0.040 0.000 0.827 234 D CB -0.180 40.627 40.800 0.012 0.000 0.966 234 D HN 0.193 nan 8.370 nan 0.000 0.456 235 K N 1.023 121.436 120.400 0.022 0.000 2.009 235 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 235 K C 2.443 179.056 176.600 0.021 0.000 1.049 235 K CA 0.573 56.875 56.287 0.025 0.000 0.929 235 K CB -0.725 31.799 32.500 0.039 0.000 0.714 235 K HN 0.214 nan 8.250 nan 0.000 0.440 236 L N 0.763 122.003 121.223 0.028 0.000 2.079 236 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 236 L C 2.487 179.368 176.870 0.019 0.000 1.081 236 L CA 0.884 55.744 54.840 0.034 0.000 0.752 236 L CB -0.346 41.745 42.059 0.054 0.000 0.896 236 L HN 0.166 nan 8.230 nan 0.000 0.433 237 L N -1.169 120.053 121.223 -0.001 0.000 2.005 237 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 237 L C 2.699 179.569 176.870 -0.001 0.000 1.072 237 L CA 1.262 56.098 54.840 -0.008 0.000 0.744 237 L CB -0.496 41.544 42.059 -0.030 0.000 0.895 237 L HN 0.195 nan 8.230 nan 0.000 0.433 238 S N 0.193 115.892 115.700 -0.001 0.000 2.419 238 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 238 S C 1.965 176.568 174.600 0.005 0.000 1.019 238 S CA 1.186 59.386 58.200 0.001 0.000 0.982 238 S CB -0.311 62.890 63.200 0.002 0.000 0.789 238 S HN 0.500 nan 8.310 nan 0.000 0.490 239 A N 0.414 123.239 122.820 0.010 0.000 2.209 239 A HA 0.439 4.759 4.320 -0.000 0.000 0.212 239 A C 1.583 179.174 177.584 0.011 0.000 1.158 239 A CA 0.836 52.880 52.037 0.012 0.000 0.742 239 A CB -0.743 18.267 19.000 0.018 0.000 0.790 239 A HN 0.997 nan 8.150 nan 0.000 0.472 240 G N -2.004 106.803 108.800 0.011 0.000 2.164 240 G HA2 0.178 4.138 3.960 -0.000 0.000 0.212 240 G HA3 0.178 4.138 3.960 -0.000 0.000 0.212 240 G C 0.231 175.143 174.900 0.020 0.000 1.031 240 G CA 0.162 45.269 45.100 0.012 0.000 0.730 240 G HN 1.491 nan 8.290 nan 0.000 0.501 241 A N -0.322 122.514 122.820 0.026 0.000 2.388 241 A HA 0.758 5.078 4.320 -0.000 0.000 0.257 241 A C 1.519 179.130 177.584 0.046 0.000 1.095 241 A CA 1.190 53.253 52.037 0.043 0.000 0.791 241 A CB 0.451 19.484 19.000 0.056 0.000 1.029 241 A HN 0.656 nan 8.150 nan 0.000 0.489 242 T N 1.839 116.431 114.554 0.062 0.000 2.639 242 T HA 0.013 4.363 4.350 -0.000 0.000 0.261 242 T C 0.733 175.481 174.700 0.079 0.000 1.053 242 T CA 1.296 63.436 62.100 0.066 0.000 1.158 242 T CB -0.119 68.796 68.868 0.078 0.000 0.863 242 T HN 0.714 nan 8.240 nan 0.000 0.413 243 R N -0.047 120.532 120.500 0.131 0.000 2.604 243 R HA 0.630 4.970 4.340 -0.000 0.000 0.281 243 R C -1.797 174.637 176.300 0.223 0.000 1.020 243 R CA -0.538 55.648 56.100 0.144 0.000 0.899 243 R CB 2.786 33.212 30.300 0.211 0.000 1.205 243 R HN 0.104 nan 8.270 nan 0.000 0.450 244 V N 4.452 124.447 119.914 0.135 0.000 2.357 244 V HA 0.467 4.587 4.120 -0.000 0.000 0.284 244 V C -1.292 174.973 176.094 0.285 0.000 1.018 244 V CA -0.376 62.060 62.300 0.225 0.000 0.841 244 V CB 0.625 32.513 31.823 0.109 0.000 0.991 244 V HN 0.580 nan 8.190 nan 0.000 0.437 245 Y N 4.178 124.625 120.300 0.244 0.000 2.519 245 Y HA 0.826 5.376 4.550 -0.000 0.000 0.324 245 Y C 0.538 176.554 175.900 0.194 0.000 1.214 245 Y CA -0.539 57.702 58.100 0.235 0.000 1.260 245 Y CB 1.910 40.484 38.460 0.190 0.000 1.311 245 Y HN 0.767 nan 8.280 nan 0.000 0.505 246 A N 2.066 124.982 122.820 0.159 0.000 2.446 246 A HA 0.696 5.016 4.320 -0.000 0.000 0.282 246 A C -1.362 176.166 177.584 -0.094 0.000 1.102 246 A CA -0.478 51.535 52.037 -0.040 0.000 0.737 246 A CB 0.140 18.855 19.000 -0.473 0.000 1.212 246 A HN 0.654 nan 8.150 nan 0.000 0.434 247 I N 3.495 124.032 120.570 -0.055 0.000 2.362 247 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 247 I C -0.905 175.153 176.117 -0.099 0.000 0.994 247 I CA -0.457 60.769 61.300 -0.123 0.000 1.158 247 I CB 1.539 39.463 38.000 -0.127 0.000 1.315 247 I HN 0.522 nan 8.210 nan 0.000 0.451 248 L N 4.689 125.837 121.223 -0.124 0.000 2.370 248 L HA 0.440 4.780 4.340 -0.000 0.000 0.266 248 L C 0.997 177.754 176.870 -0.188 0.000 1.002 248 L CA -0.449 54.319 54.840 -0.120 0.000 0.818 248 L CB 2.126 44.130 42.059 -0.093 0.000 1.325 248 L HN 0.548 nan 8.230 nan 0.000 0.418 249 T N -1.748 112.656 114.554 -0.250 0.000 2.939 249 T HA 0.060 4.410 4.350 -0.000 0.000 0.254 249 T C 0.567 174.994 174.700 -0.455 0.000 1.041 249 T CA 0.697 62.563 62.100 -0.389 0.000 1.142 249 T CB 0.035 68.585 68.868 -0.531 0.000 0.874 249 T HN 0.472 nan 8.240 nan 0.000 0.452 250 H N 0.624 119.620 119.070 -0.122 0.000 2.541 250 H HA 0.532 5.088 4.556 -0.000 0.000 0.316 250 H C 0.167 175.317 175.328 -0.296 0.000 1.043 250 H CA -0.611 55.337 56.048 -0.166 0.000 1.232 250 H CB 1.069 30.766 29.762 -0.109 0.000 1.406 250 H HN 0.382 nan 8.280 nan 0.000 0.469 251 G N 3.786 112.366 108.800 -0.365 0.000 3.161 251 G HA2 0.295 4.255 3.960 -0.000 0.000 0.328 251 G HA3 0.295 4.255 3.960 -0.000 0.000 0.328 251 G C 0.625 175.033 174.900 -0.820 0.000 1.037 251 G CA -0.450 44.072 45.100 -0.963 0.000 1.416 251 G HN 0.667 nan 8.290 nan 0.000 0.486 252 I N 2.177 122.468 120.570 -0.464 0.000 3.699 252 I HA 0.101 4.271 4.170 -0.000 0.000 0.306 252 I C 0.255 176.313 176.117 -0.099 0.000 1.320 252 I CA -0.392 60.774 61.300 -0.224 0.000 1.220 252 I CB -0.600 37.322 38.000 -0.131 0.000 1.075 252 I HN 0.362 nan 8.210 nan 0.000 0.437 253 F N 2.436 122.372 119.950 -0.023 0.000 2.417 253 F HA -0.127 4.400 4.527 -0.000 0.000 0.412 253 F C 1.193 176.976 175.800 -0.028 0.000 0.964 253 F CA -0.070 57.913 58.000 -0.028 0.000 1.081 253 F CB -0.115 38.866 39.000 -0.030 0.000 0.909 253 F HN 0.312 nan 8.300 nan 0.000 0.522 254 S N 1.978 117.773 115.700 0.158 0.000 2.607 254 S HA 0.856 5.326 4.470 -0.000 0.000 0.273 254 S C 0.077 174.702 174.600 0.042 0.000 1.148 254 S CA -0.459 57.783 58.200 0.070 0.000 0.833 254 S CB 1.732 64.951 63.200 0.031 0.000 1.130 254 S HN 1.296 nan 8.310 nan 0.000 0.470 255 G N 2.048 110.857 108.800 0.015 0.000 2.591 255 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.298 255 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.298 255 G C -1.636 173.256 174.900 -0.013 0.000 1.195 255 G CA 0.413 45.513 45.100 -0.000 0.000 0.989 255 G HN 0.781 nan 8.290 nan 0.000 0.551 256 P HA 0.190 nan 4.420 nan 0.000 0.221 256 P C 2.238 179.514 177.300 -0.040 0.000 1.150 256 P CA 2.629 65.712 63.100 -0.029 0.000 0.800 256 P CB -0.420 31.267 31.700 -0.021 0.000 0.787 257 A N 0.605 123.414 122.820 -0.019 0.000 1.865 257 A HA -0.341 3.979 4.320 -0.000 0.000 0.244 257 A C 2.110 179.610 177.584 -0.139 0.000 1.984 257 A CA 2.766 54.776 52.037 -0.044 0.000 0.785 257 A CB -1.815 17.212 19.000 0.046 0.000 0.849 257 A HN 0.166 nan 8.150 nan 0.000 0.501 258 I N 0.076 120.562 120.570 -0.141 0.000 2.113 258 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 258 I C 2.925 178.970 176.117 -0.120 0.000 1.064 258 I CA 2.284 63.485 61.300 -0.165 0.000 1.320 258 I CB -0.591 37.317 38.000 -0.155 0.000 1.028 258 I HN 0.658 nan 8.210 nan 0.000 0.406 259 S N 0.794 116.432 115.700 -0.103 0.000 2.371 259 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 259 S C 2.092 176.667 174.600 -0.041 0.000 1.029 259 S CA 0.587 58.748 58.200 -0.064 0.000 0.978 259 S CB -0.472 62.688 63.200 -0.066 0.000 0.833 259 S HN 0.354 nan 8.310 nan 0.000 0.466 260 R N 1.273 121.745 120.500 -0.047 0.000 2.083 260 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 260 R C 2.584 178.897 176.300 0.022 0.000 1.137 260 R CA 1.817 57.902 56.100 -0.025 0.000 0.951 260 R CB -0.755 29.530 30.300 -0.025 0.000 0.851 260 R HN 0.643 nan 8.270 nan 0.000 0.434 261 I N -0.150 120.431 120.570 0.017 0.000 2.493 261 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 261 I C 1.022 177.208 176.117 0.115 0.000 1.160 261 I CA 1.659 63.042 61.300 0.138 0.000 1.445 261 I CB -0.886 37.061 38.000 -0.088 0.000 1.086 261 I HN 0.058 nan 8.210 nan 0.000 0.433 262 N N 2.682 121.397 118.700 0.024 0.000 2.106 262 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 262 N C 1.349 176.868 175.510 0.015 0.000 1.029 262 N CA 1.445 54.509 53.050 0.023 0.000 0.848 262 N CB -0.570 37.931 38.487 0.023 0.000 1.007 262 N HN 0.516 nan 8.380 nan 0.000 0.423 263 N N 0.985 119.685 118.700 -0.000 0.000 2.571 263 N HA 0.014 4.754 4.740 -0.000 0.000 0.189 263 N C 0.148 175.628 175.510 -0.051 0.000 1.154 263 N CA 0.095 53.132 53.050 -0.022 0.000 0.907 263 N CB 0.217 38.689 38.487 -0.026 0.000 0.977 263 N HN 0.172 nan 8.380 nan 0.000 0.449 264 A N 0.413 123.205 122.820 -0.047 0.000 2.312 264 A HA 0.285 4.605 4.320 -0.000 0.000 0.326 264 A C 1.319 178.778 177.584 -0.208 0.000 1.172 264 A CA -0.765 51.165 52.037 -0.179 0.000 0.821 264 A CB 0.549 19.415 19.000 -0.224 0.000 1.166 264 A HN 0.473 nan 8.150 nan 0.000 0.493 265 C N 0.427 119.543 119.300 -0.307 0.000 2.511 265 C HA 0.253 4.713 4.460 -0.000 0.000 0.300 265 C C 0.490 175.354 174.990 -0.211 0.000 1.436 265 C CA -0.790 58.097 59.018 -0.218 0.000 1.628 265 C CB -2.931 24.692 27.740 -0.194 0.000 1.599 265 C HN 0.478 nan 8.230 nan 0.000 0.599 266 F N 1.983 121.887 119.950 -0.076 0.000 2.590 266 F HA 0.143 4.670 4.527 -0.000 0.000 0.389 266 F C 1.839 177.535 175.800 -0.172 0.000 1.049 266 F CA 0.407 58.341 58.000 -0.111 0.000 1.199 266 F CB 0.419 39.365 39.000 -0.089 0.000 1.058 266 F HN 0.259 nan 8.300 nan 0.000 0.556 267 E N 3.244 123.369 120.200 -0.126 0.000 2.077 267 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 267 E C -0.031 176.452 176.600 -0.194 0.000 0.989 267 E CA 1.322 57.543 56.400 -0.299 0.000 0.800 267 E CB 0.208 29.417 29.700 -0.817 0.000 0.746 267 E HN 0.635 nan 8.360 nan 0.000 0.452 268 A N -1.431 121.285 122.820 -0.175 0.000 2.597 268 A HA 0.569 4.889 4.320 -0.000 0.000 0.292 268 A C -1.692 175.869 177.584 -0.038 0.000 1.057 268 A CA -0.416 51.614 52.037 -0.012 0.000 0.674 268 A CB 1.573 20.667 19.000 0.158 0.000 1.278 268 A HN -0.002 nan 8.150 nan 0.000 0.416 269 V N 1.496 121.351 119.914 -0.099 0.000 2.409 269 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 269 V C -0.477 175.520 176.094 -0.162 0.000 1.017 269 V CA -0.552 61.624 62.300 -0.206 0.000 0.841 269 V CB 1.365 32.994 31.823 -0.324 0.000 1.003 269 V HN 0.771 nan 8.190 nan 0.000 0.426 270 V N 5.998 125.760 119.914 -0.254 0.000 2.427 270 V HA 0.767 4.887 4.120 -0.000 0.000 0.286 270 V C 0.012 175.964 176.094 -0.238 0.000 1.034 270 V CA -0.471 61.604 62.300 -0.375 0.000 0.893 270 V CB 1.627 32.935 31.823 -0.857 0.000 0.982 270 V HN 0.760 nan 8.190 nan 0.000 0.452 271 V N 1.079 120.891 119.914 -0.170 0.000 3.159 271 V HA 0.884 5.004 4.120 -0.000 0.000 0.308 271 V C -0.039 175.972 176.094 -0.139 0.000 1.190 271 V CA -0.366 61.850 62.300 -0.139 0.000 1.037 271 V CB 1.885 33.658 31.823 -0.084 0.000 1.060 271 V HN 0.896 nan 8.190 nan 0.000 0.437 272 T N -1.042 113.426 114.554 -0.143 0.000 2.849 272 T HA 0.368 4.718 4.350 -0.000 0.000 0.276 272 T C 0.545 175.210 174.700 -0.058 0.000 0.971 272 T CA 0.109 62.148 62.100 -0.102 0.000 0.949 272 T CB 0.961 69.759 68.868 -0.116 0.000 1.093 272 T HN 0.724 nan 8.240 nan 0.000 0.545 273 N N 0.069 118.754 118.700 -0.025 0.000 2.461 273 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 273 N C 1.937 177.464 175.510 0.029 0.000 1.134 273 N CA 0.869 53.924 53.050 0.008 0.000 0.878 273 N CB -0.626 37.871 38.487 0.017 0.000 0.972 273 N HN 0.851 nan 8.380 nan 0.000 0.456 274 T N -2.233 112.336 114.554 0.024 0.000 2.869 274 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 274 T C 0.800 175.529 174.700 0.048 0.000 1.082 274 T CA 0.946 63.086 62.100 0.067 0.000 1.123 274 T CB 0.022 68.993 68.868 0.171 0.000 0.856 274 T HN 0.075 nan 8.240 nan 0.000 0.499 275 I N 0.838 121.422 120.570 0.023 0.000 2.686 275 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 275 I C -2.811 173.324 176.117 0.031 0.000 1.114 275 I CA -3.211 58.092 61.300 0.005 0.000 1.038 275 I CB 2.650 40.617 38.000 -0.054 0.000 1.238 275 I HN -0.224 nan 8.210 nan 0.000 0.420 276 P HA -0.011 nan 4.420 nan 0.000 0.261 276 P C -0.355 176.981 177.300 0.059 0.000 1.183 276 P CA 0.207 63.358 63.100 0.084 0.000 0.761 276 P CB 0.401 32.169 31.700 0.114 0.000 0.785 277 Q N 1.827 121.663 119.800 0.061 0.000 2.185 277 Q HA 0.033 4.373 4.340 -0.000 0.000 0.234 277 Q C 1.075 177.122 176.000 0.079 0.000 0.819 277 Q CA 0.181 56.035 55.803 0.086 0.000 0.961 277 Q CB 0.359 29.150 28.738 0.089 0.000 1.140 277 Q HN 0.424 nan 8.270 nan 0.000 0.492 278 E N 1.875 122.108 120.200 0.056 0.000 2.097 278 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 278 E C 1.612 178.243 176.600 0.051 0.000 1.000 278 E CA 1.611 58.038 56.400 0.045 0.000 0.804 278 E CB -0.070 29.647 29.700 0.028 0.000 0.740 278 E HN 0.320 nan 8.360 nan 0.000 0.454 279 D N 0.617 121.051 120.400 0.057 0.000 2.117 279 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 279 D C 1.441 177.786 176.300 0.075 0.000 0.982 279 D CA 1.135 55.171 54.000 0.060 0.000 0.828 279 D CB 0.145 40.978 40.800 0.056 0.000 0.967 279 D HN 0.136 nan 8.370 nan 0.000 0.464 280 K N -0.214 120.239 120.400 0.089 0.000 2.167 280 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 280 K C 2.437 179.082 176.600 0.076 0.000 1.052 280 K CA 0.430 56.772 56.287 0.091 0.000 0.956 280 K CB -0.045 32.539 32.500 0.140 0.000 0.735 280 K HN 0.229 nan 8.250 nan 0.000 0.451 281 M N 1.208 120.853 119.600 0.074 0.000 2.267 281 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 281 M C 1.804 178.130 176.300 0.044 0.000 1.063 281 M CA 1.597 56.929 55.300 0.054 0.000 1.090 281 M CB -0.235 32.397 32.600 0.054 0.000 1.392 281 M HN 0.087 nan 8.290 nan 0.000 0.422 282 K N -0.989 119.443 120.400 0.052 0.000 2.025 282 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 282 K C 1.810 178.426 176.600 0.026 0.000 1.049 282 K CA 0.915 57.222 56.287 0.034 0.000 0.933 282 K CB -0.267 32.257 32.500 0.039 0.000 0.714 282 K HN 0.340 nan 8.250 nan 0.000 0.438 283 H N -0.754 118.312 119.070 -0.006 0.000 2.526 283 H HA 0.119 4.675 4.556 -0.000 0.000 0.274 283 H C -0.779 174.531 175.328 -0.030 0.000 0.999 283 H CA 0.159 56.197 56.048 -0.015 0.000 1.157 283 H CB 0.067 29.820 29.762 -0.014 0.000 1.407 283 H HN 0.074 nan 8.280 nan 0.000 0.568 284 C N 0.393 119.742 119.300 0.082 0.000 2.522 284 C HA 0.286 4.746 4.460 -0.000 0.000 0.344 284 C C 1.686 176.678 174.990 0.002 0.000 1.104 284 C CA -0.392 58.640 59.018 0.023 0.000 1.317 284 C CB 0.367 28.078 27.740 -0.048 0.000 1.896 284 C HN 0.458 nan 8.230 nan 0.000 0.443 285 S N 3.203 118.904 115.700 0.002 0.000 2.425 285 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 285 S C 1.810 176.418 174.600 0.013 0.000 1.024 285 S CA 1.271 59.475 58.200 0.007 0.000 0.951 285 S CB -0.077 63.125 63.200 0.004 0.000 0.796 285 S HN 0.888 nan 8.310 nan 0.000 0.498 286 K N 0.746 121.149 120.400 0.004 0.000 2.589 286 K HA 0.142 4.462 4.320 -0.000 0.000 0.192 286 K C 0.130 176.728 176.600 -0.004 0.000 1.029 286 K CA 0.270 56.564 56.287 0.011 0.000 1.031 286 K CB -0.345 32.162 32.500 0.011 0.000 0.821 286 K HN 0.383 nan 8.250 nan 0.000 0.502 287 I N 2.300 122.862 120.570 -0.013 0.000 2.331 287 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 287 I C -0.198 175.936 176.117 0.029 0.000 0.998 287 I CA -0.517 60.774 61.300 -0.015 0.000 1.267 287 I CB 1.419 39.404 38.000 -0.025 0.000 1.386 287 I HN 0.197 nan 8.210 nan 0.000 0.476 288 Q N 5.190 125.000 119.800 0.018 0.000 2.394 288 Q HA 0.612 4.952 4.340 -0.000 0.000 0.273 288 Q C -1.117 174.871 176.000 -0.019 0.000 1.089 288 Q CA -0.849 54.980 55.803 0.043 0.000 0.812 288 Q CB 3.479 32.293 28.738 0.128 0.000 1.353 288 Q HN 0.570 nan 8.270 nan 0.000 0.438 289 V N -0.185 119.737 119.914 0.013 0.000 2.540 289 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 289 V C -0.656 175.433 176.094 -0.009 0.000 1.035 289 V CA -0.743 61.547 62.300 -0.017 0.000 0.873 289 V CB 1.280 33.111 31.823 0.013 0.000 0.992 289 V HN 0.702 nan 8.190 nan 0.000 0.428 290 I N 3.926 124.464 120.570 -0.054 0.000 2.315 290 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 290 I C -0.167 175.946 176.117 -0.007 0.000 1.006 290 I CA -0.174 61.117 61.300 -0.015 0.000 1.265 290 I CB 1.326 39.294 38.000 -0.055 0.000 1.387 290 I HN 0.763 nan 8.210 nan 0.000 0.475 291 D N 6.946 127.356 120.400 0.017 0.000 2.343 291 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 291 D C 0.437 176.743 176.300 0.009 0.000 1.187 291 D CA -0.227 53.781 54.000 0.013 0.000 0.875 291 D CB 0.954 41.766 40.800 0.020 0.000 1.136 291 D HN 0.424 nan 8.370 nan 0.000 0.469 292 I N 1.130 121.703 120.570 0.005 0.000 3.941 292 I HA 0.158 4.328 4.170 -0.000 0.000 0.335 292 I C 1.687 177.811 176.117 0.010 0.000 1.402 292 I CA -0.228 61.075 61.300 0.004 0.000 1.112 292 I CB -0.586 37.412 38.000 -0.004 0.000 1.043 292 I HN 0.270 nan 8.210 nan 0.000 0.395 293 S N 2.296 118.004 115.700 0.013 0.000 2.383 293 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 293 S C 1.831 176.434 174.600 0.006 0.000 1.030 293 S CA 1.715 59.923 58.200 0.013 0.000 1.002 293 S CB -0.657 62.550 63.200 0.011 0.000 0.829 293 S HN 0.526 nan 8.310 nan 0.000 0.467 294 M N 1.752 121.355 119.600 0.005 0.000 2.175 294 M HA 0.239 4.719 4.480 -0.000 0.000 0.264 294 M C 2.015 178.316 176.300 0.002 0.000 1.063 294 M CA 1.108 56.409 55.300 0.002 0.000 1.119 294 M CB -1.324 31.278 32.600 0.004 0.000 1.377 294 M HN 0.230 nan 8.290 nan 0.000 0.415 295 I N -0.001 120.571 120.570 0.004 0.000 2.252 295 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 295 I C 2.370 178.493 176.117 0.009 0.000 1.102 295 I CA 1.248 62.551 61.300 0.006 0.000 1.385 295 I CB -0.485 37.520 38.000 0.009 0.000 1.064 295 I HN 0.282 nan 8.210 nan 0.000 0.414 296 L N 0.539 121.766 121.223 0.008 0.000 2.056 296 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 296 L C 2.897 179.761 176.870 -0.009 0.000 1.078 296 L CA 1.257 56.101 54.840 0.008 0.000 0.749 296 L CB -0.755 41.314 42.059 0.016 0.000 0.901 296 L HN 0.217 nan 8.230 nan 0.000 0.433 297 A N -0.032 122.778 122.820 -0.016 0.000 1.902 297 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 297 A C 2.191 179.751 177.584 -0.040 0.000 1.181 297 A CA 1.949 53.961 52.037 -0.041 0.000 0.623 297 A CB -0.454 18.526 19.000 -0.032 0.000 0.818 297 A HN 0.366 nan 8.150 nan 0.000 0.443 298 E N 0.135 120.328 120.200 -0.012 0.000 2.150 298 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 298 E C 1.948 178.556 176.600 0.014 0.000 0.985 298 E CA 1.373 57.777 56.400 0.007 0.000 0.814 298 E CB -0.410 29.305 29.700 0.026 0.000 0.752 298 E HN 0.483 nan 8.360 nan 0.000 0.466 299 A N 0.130 122.958 122.820 0.013 0.000 1.929 299 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 299 A C 2.270 179.876 177.584 0.038 0.000 1.176 299 A CA 1.065 53.124 52.037 0.036 0.000 0.628 299 A CB -0.487 18.541 19.000 0.045 0.000 0.816 299 A HN 0.311 nan 8.150 nan 0.000 0.444 300 I N -0.973 119.575 120.570 -0.038 0.000 2.163 300 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 300 I C 2.702 178.714 176.117 -0.176 0.000 1.081 300 I CA 1.660 62.843 61.300 -0.194 0.000 1.353 300 I CB -0.310 37.432 38.000 -0.430 0.000 1.054 300 I HN 0.365 nan 8.210 nan 0.000 0.407 301 R N 1.179 121.610 120.500 -0.116 0.000 2.083 301 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 301 R C 2.439 178.765 176.300 0.045 0.000 1.137 301 R CA 1.691 57.771 56.100 -0.034 0.000 0.951 301 R CB -0.130 30.155 30.300 -0.024 0.000 0.851 301 R HN 0.241 nan 8.270 nan 0.000 0.434 302 R N -0.902 119.621 120.500 0.038 0.000 2.115 302 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 302 R C 2.199 178.543 176.300 0.074 0.000 1.111 302 R CA 1.767 57.895 56.100 0.047 0.000 0.976 302 R CB -0.142 30.183 30.300 0.042 0.000 0.870 302 R HN 0.244 nan 8.270 nan 0.000 0.445 303 T N -0.555 114.077 114.554 0.129 0.000 2.821 303 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 303 T C 1.458 176.293 174.700 0.224 0.000 1.046 303 T CA 1.487 63.708 62.100 0.202 0.000 1.139 303 T CB -0.238 68.855 68.868 0.375 0.000 0.871 303 T HN 0.369 nan 8.240 nan 0.000 0.454 304 H N 1.936 121.089 119.070 0.138 0.000 2.363 304 H HA 0.108 4.664 4.556 0.000 0.000 0.301 304 H C 1.812 177.180 175.328 0.066 0.000 1.074 304 H CA 1.269 57.399 56.048 0.137 0.000 1.354 304 H CB -0.099 29.706 29.762 0.071 0.000 1.397 304 H HN 0.142 nan 8.280 nan 0.000 0.516 305 N N -0.108 118.573 118.700 -0.031 0.000 2.398 305 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 305 N C 0.833 176.300 175.510 -0.072 0.000 1.122 305 N CA 0.864 53.853 53.050 -0.101 0.000 0.866 305 N CB 0.464 38.936 38.487 -0.025 0.000 0.970 305 N HN 0.590 nan 8.380 nan 0.000 0.462 306 G N 1.492 110.267 108.800 -0.041 0.000 2.179 306 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 306 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 306 G C 0.074 174.956 174.900 -0.031 0.000 1.010 306 G CA 0.755 45.834 45.100 -0.036 0.000 0.736 306 G HN 0.478 nan 8.290 nan 0.000 0.513 307 E N 0.440 120.627 120.200 -0.022 0.000 2.280 307 E HA 0.640 4.990 4.350 -0.000 0.000 0.261 307 E C 0.783 177.367 176.600 -0.027 0.000 1.088 307 E CA 0.041 56.422 56.400 -0.031 0.000 0.915 307 E CB 0.865 30.545 29.700 -0.033 0.000 1.141 307 E HN 0.422 nan 8.360 nan 0.000 0.433 308 S N 1.244 116.918 115.700 -0.044 0.000 2.544 308 S HA 0.044 4.514 4.470 -0.000 0.000 0.290 308 S C 0.610 175.191 174.600 -0.032 0.000 1.276 308 S CA -0.285 57.887 58.200 -0.047 0.000 1.075 308 S CB 0.034 63.199 63.200 -0.059 0.000 0.849 308 S HN 0.406 nan 8.310 nan 0.000 0.494 309 V N 5.118 124.982 119.914 -0.082 0.000 3.125 309 V HA -0.022 4.098 4.120 -0.000 0.000 0.249 309 V C 2.432 178.287 176.094 -0.398 0.000 1.113 309 V CA 1.186 63.415 62.300 -0.118 0.000 1.106 309 V CB -0.375 31.419 31.823 -0.048 0.000 0.768 309 V HN 1.010 nan 8.190 nan 0.000 0.468 310 S N 0.308 115.661 115.700 -0.578 0.000 2.440 310 S HA -0.295 4.175 4.470 -0.000 0.000 0.238 310 S C 1.970 176.176 174.600 -0.656 0.000 1.010 310 S CA 1.591 59.051 58.200 -1.233 0.000 0.972 310 S CB -0.777 62.090 63.200 -0.556 0.000 0.774 310 S HN 0.653 nan 8.310 nan 0.000 0.501 311 Y N 2.783 122.870 120.300 -0.355 0.000 2.193 311 Y HA -0.059 4.491 4.550 0.000 0.000 0.285 311 Y C 1.782 177.630 175.900 -0.087 0.000 1.166 311 Y CA 1.299 59.305 58.100 -0.156 0.000 1.181 311 Y CB -0.557 37.841 38.460 -0.103 0.000 0.976 311 Y HN 0.291 nan 8.280 nan 0.000 0.520 312 L N -0.829 120.245 121.223 -0.248 0.000 2.376 312 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 312 L C 1.306 178.222 176.870 0.077 0.000 1.133 312 L CA 0.056 54.785 54.840 -0.185 0.000 0.816 312 L CB -0.838 41.191 42.059 -0.051 0.000 0.933 312 L HN 0.074 nan 8.230 nan 0.000 0.449 313 F N 0.000 119.973 119.950 0.038 0.000 2.286 313 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 313 F CA 0.000 58.104 58.000 0.173 0.000 1.383 313 F CB 0.000 39.125 39.000 0.209 0.000 1.145 313 F HN 0.000 nan 8.300 nan 0.000 0.574