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 2i6l_1_B DATA FIRST_RESID 21 DATA SEQUENCE MDLKPLXXXG NGLVFSAVDN DCDKRVAIKK IVLTDPQSVK HALREIKIIR DATA SEQUENCE RLDHDNIVKV FEILGPSGSQ LTDXXXXXXX XXSVYIVQEY METDLANVLE DATA SEQUENCE QGPLLEEHAR LFMYQLLRGL KYIHSANVLH RDLKPANLFI NTEDLVLKIG DATA SEQUENCE DFXXXXXXXX XXXXXXHLSE GLVTKWYRSP RLLLSPNNYT KAIDMWAAGC DATA SEQUENCE IFAEMLTGKT LFAGAHELEQ MQLILESIPV VHEEDRQELL SVIPVXXXXX DATA SEQUENCE MTEPHKPLTQ LLPGISREAV DFLEQILTFS PMDRLTAEEA LSHPYMSIYS 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.283 176.300 -0.028 0.000 1.140 21 M CA 0.000 55.281 55.300 -0.033 0.000 0.988 21 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 22 D N 0.088 120.471 120.400 -0.028 0.000 2.746 22 D HA 0.199 4.840 4.640 0.001 0.000 0.236 22 D C -0.317 175.981 176.300 -0.004 0.000 1.129 22 D CA 0.965 54.954 54.000 -0.018 0.000 0.691 22 D CB -2.362 38.427 40.800 -0.019 0.000 1.077 22 D HN 2.132 nan 8.370 nan 0.000 0.432 23 L N -1.134 120.079 121.223 -0.017 0.000 2.485 23 L HA 0.581 4.921 4.340 0.001 0.000 0.275 23 L C 1.002 177.933 176.870 0.102 0.000 1.207 23 L CA 1.647 56.497 54.840 0.017 0.000 0.855 23 L CB 0.787 42.759 42.059 -0.146 0.000 1.114 23 L HN 0.929 nan 8.230 nan 0.000 0.485 24 K N 4.415 124.950 120.400 0.225 0.000 2.553 24 K HA 0.632 4.952 4.320 0.001 0.000 0.250 24 K C -2.915 173.848 176.600 0.272 0.000 0.953 24 K CA -1.436 54.985 56.287 0.223 0.000 0.800 24 K CB 1.241 33.805 32.500 0.108 0.000 1.243 24 K HN 0.429 nan 8.250 nan 0.000 0.435 25 P HA 0.462 nan 4.420 nan 0.000 0.271 25 P C 0.526 177.794 177.300 -0.053 0.000 1.216 25 P CA -0.216 62.846 63.100 -0.063 0.000 0.771 25 P CB 0.651 32.318 31.700 -0.056 0.000 0.864 31 N N 0.435 119.118 118.700 -0.029 0.000 2.207 31 N HA 0.367 5.107 4.740 0.001 0.000 0.223 31 N C 1.363 176.799 175.510 -0.122 0.000 1.339 31 N CA 0.589 53.604 53.050 -0.059 0.000 0.889 31 N CB 0.486 38.943 38.487 -0.051 0.000 1.128 31 N HN 0.410 nan 8.380 nan 0.000 0.456 32 G N -0.215 108.508 108.800 -0.128 0.000 3.210 32 G HA2 0.045 4.005 3.960 0.001 0.000 0.220 32 G HA3 0.045 4.005 3.960 0.001 0.000 0.220 32 G C 0.691 175.378 174.900 -0.354 0.000 1.200 32 G CA 0.168 45.144 45.100 -0.207 0.000 0.834 32 G HN 0.369 nan 8.290 nan 0.000 0.524 33 L N 0.251 121.294 121.223 -0.301 0.000 2.640 33 L HA 0.247 4.587 4.340 0.001 0.000 0.230 33 L C 0.061 176.696 176.870 -0.393 0.000 1.123 33 L CA -0.050 54.626 54.840 -0.274 0.000 0.900 33 L CB 0.819 42.852 42.059 -0.044 0.000 1.146 33 L HN -0.075 nan 8.230 nan 0.000 0.484 34 V N 0.127 119.753 119.914 -0.480 0.000 2.394 34 V HA 0.352 4.472 4.120 0.001 0.000 0.282 34 V C -0.469 175.313 176.094 -0.521 0.000 1.031 34 V CA -0.396 61.714 62.300 -0.317 0.000 0.881 34 V CB 1.238 32.980 31.823 -0.135 0.000 0.982 34 V HN -0.058 nan 8.190 nan 0.000 0.451 35 F N 1.874 121.856 119.950 0.054 0.000 2.508 35 F HA 0.595 5.122 4.527 0.001 0.000 0.325 35 F C 0.664 176.516 175.800 0.087 0.000 1.090 35 F CA -0.677 57.359 58.000 0.060 0.000 0.945 35 F CB 2.049 41.072 39.000 0.038 0.000 1.156 35 F HN 0.495 nan 8.300 nan 0.000 0.463 36 S N 1.527 117.377 115.700 0.251 0.000 2.586 36 S HA 0.906 5.377 4.470 0.001 0.000 0.274 36 S C -0.476 174.178 174.600 0.091 0.000 1.281 36 S CA -0.391 57.892 58.200 0.138 0.000 1.035 36 S CB 1.516 64.714 63.200 -0.003 0.000 0.962 36 S HN 1.043 nan 8.310 nan 0.000 0.512 37 A N 1.391 124.229 122.820 0.031 0.000 2.609 37 A HA 0.716 5.037 4.320 0.001 0.000 0.291 37 A C -0.471 177.099 177.584 -0.024 0.000 1.096 37 A CA -0.570 51.474 52.037 0.013 0.000 0.684 37 A CB 1.130 20.154 19.000 0.040 0.000 1.282 37 A HN 1.923 nan 8.150 nan 0.000 0.412 38 V N -0.347 119.549 119.914 -0.030 0.000 2.407 38 V HA 0.577 4.698 4.120 0.001 0.000 0.278 38 V C -0.378 175.696 176.094 -0.034 0.000 1.037 38 V CA -0.547 61.728 62.300 -0.041 0.000 0.900 38 V CB 1.419 33.215 31.823 -0.045 0.000 0.983 38 V HN 0.775 nan 8.190 nan 0.000 0.459 39 D N 4.444 124.817 120.400 -0.044 0.000 2.352 39 D HA 0.258 4.899 4.640 0.001 0.000 0.245 39 D C 1.169 177.433 176.300 -0.059 0.000 1.224 39 D CA 0.940 54.905 54.000 -0.058 0.000 0.879 39 D CB 1.146 41.883 40.800 -0.104 0.000 1.057 39 D HN 0.840 nan 8.370 nan 0.000 0.491 40 N N 2.645 121.317 118.700 -0.047 0.000 2.270 40 N HA -0.164 4.576 4.740 0.001 0.000 0.181 40 N C 1.610 177.092 175.510 -0.046 0.000 1.016 40 N CA 1.676 54.701 53.050 -0.042 0.000 0.870 40 N CB -0.834 37.633 38.487 -0.033 0.000 0.979 40 N HN 0.616 nan 8.380 nan 0.000 0.431 41 D N -1.225 119.145 120.400 -0.051 0.000 2.312 41 D HA 0.268 4.908 4.640 0.001 0.000 0.211 41 D C 2.084 178.344 176.300 -0.068 0.000 0.964 41 D CA 1.599 55.567 54.000 -0.053 0.000 0.877 41 D CB -1.071 39.699 40.800 -0.049 0.000 0.924 41 D HN 0.926 nan 8.370 nan 0.000 0.515 42 C N -0.652 118.595 119.300 -0.087 0.000 2.820 42 C HA 0.545 5.005 4.460 0.001 0.000 0.323 42 C C 1.860 176.801 174.990 -0.082 0.000 1.279 42 C CA 1.906 60.861 59.018 -0.105 0.000 1.790 42 C CB -0.033 27.604 27.740 -0.172 0.000 2.328 42 C HN 1.014 nan 8.230 nan 0.000 0.579 43 D N -0.969 119.389 120.400 -0.070 0.000 2.739 43 D HA 0.460 5.100 4.640 0.001 0.000 0.240 43 D C -0.077 176.188 176.300 -0.058 0.000 1.114 43 D CA 1.851 55.818 54.000 -0.056 0.000 0.695 43 D CB -2.274 38.499 40.800 -0.045 0.000 1.078 43 D HN 1.928 nan 8.370 nan 0.000 0.434 44 K N -1.708 118.650 120.400 -0.069 0.000 2.512 44 K HA 1.051 5.371 4.320 0.001 0.000 0.263 44 K C 0.301 176.868 176.600 -0.056 0.000 0.966 44 K CA 0.460 56.711 56.287 -0.061 0.000 0.851 44 K CB 0.989 33.443 32.500 -0.077 0.000 1.395 44 K HN 1.820 nan 8.250 nan 0.000 0.440 45 R N 0.590 121.058 120.500 -0.054 0.000 2.347 45 R HA 0.667 5.007 4.340 0.001 0.000 0.304 45 R C 0.502 176.812 176.300 0.017 0.000 1.072 45 R CA 0.231 56.274 56.100 -0.094 0.000 0.980 45 R CB -0.547 29.612 30.300 -0.236 0.000 0.986 45 R HN 1.911 nan 8.270 nan 0.000 0.448 46 V N -1.565 118.381 119.914 0.053 0.000 3.126 46 V HA 0.972 5.093 4.120 0.001 0.000 0.314 46 V C 0.166 176.404 176.094 0.240 0.000 1.138 46 V CA -0.849 61.579 62.300 0.212 0.000 1.034 46 V CB 2.101 34.058 31.823 0.224 0.000 1.075 46 V HN 1.307 nan 8.190 nan 0.000 0.442 47 A N 2.457 125.448 122.820 0.284 0.000 2.312 47 A HA 0.883 5.204 4.320 0.001 0.000 0.326 47 A C -0.478 177.204 177.584 0.163 0.000 1.172 47 A CA -0.697 51.478 52.037 0.231 0.000 0.821 47 A CB 0.494 19.566 19.000 0.120 0.000 1.166 47 A HN 0.903 nan 8.150 nan 0.000 0.493 48 I N 2.076 122.758 120.570 0.186 0.000 2.411 48 I HA 0.268 4.438 4.170 0.001 0.000 0.284 48 I C -0.026 176.225 176.117 0.223 0.000 1.012 48 I CA -0.366 61.044 61.300 0.183 0.000 1.119 48 I CB 1.719 39.828 38.000 0.181 0.000 1.261 48 I HN 0.693 nan 8.210 nan 0.000 0.448 49 K N 7.184 127.657 120.400 0.123 0.000 2.262 49 K HA 0.269 4.590 4.320 0.001 0.000 0.282 49 K C -0.273 176.404 176.600 0.129 0.000 1.066 49 K CA -0.562 55.782 56.287 0.095 0.000 0.901 49 K CB 0.875 33.387 32.500 0.020 0.000 1.089 49 K HN 0.435 nan 8.250 nan 0.000 0.476 50 K N 5.611 126.128 120.400 0.196 0.000 2.297 50 K HA 0.220 4.540 4.320 0.001 0.000 0.286 50 K C -0.810 175.851 176.600 0.101 0.000 1.053 50 K CA -0.362 56.032 56.287 0.178 0.000 0.940 50 K CB 0.572 33.255 32.500 0.304 0.000 1.019 50 K HN 0.593 nan 8.250 nan 0.000 0.475 51 I N 5.230 125.842 120.570 0.069 0.000 2.382 51 I HA 0.161 4.331 4.170 0.001 0.000 0.285 51 I C -0.429 175.711 176.117 0.039 0.000 1.007 51 I CA -1.123 60.204 61.300 0.045 0.000 1.142 51 I CB 1.828 39.846 38.000 0.031 0.000 1.289 51 I HN 0.289 nan 8.210 nan 0.000 0.453 52 V N 7.165 127.100 119.914 0.036 0.000 2.649 52 V HA 0.344 4.465 4.120 0.001 0.000 0.292 52 V C 0.250 176.356 176.094 0.020 0.000 1.055 52 V CA -0.411 61.907 62.300 0.030 0.000 1.023 52 V CB 1.410 33.252 31.823 0.031 0.000 0.992 52 V HN 0.465 nan 8.190 nan 0.000 0.480 53 L N 3.421 124.654 121.223 0.016 0.000 2.334 53 L HA 0.555 4.895 4.340 0.001 0.000 0.276 53 L C 0.786 177.661 176.870 0.010 0.000 1.014 53 L CA -0.118 54.729 54.840 0.011 0.000 0.815 53 L CB 1.819 43.883 42.059 0.009 0.000 1.268 53 L HN 0.768 nan 8.230 nan 0.000 0.428 54 T N -0.960 113.598 114.554 0.008 0.000 3.048 54 T HA 0.194 4.544 4.350 0.001 0.000 0.254 54 T C 0.090 174.793 174.700 0.005 0.000 0.942 54 T CA 0.908 63.012 62.100 0.007 0.000 0.931 54 T CB 0.306 69.178 68.868 0.007 0.000 1.220 54 T HN 0.789 nan 8.240 nan 0.000 0.503 55 D N 1.087 121.489 120.400 0.004 0.000 2.531 55 D HA 0.607 5.247 4.640 0.001 0.000 0.244 55 D C -2.184 174.117 176.300 0.002 0.000 1.090 55 D CA -1.284 52.718 54.000 0.003 0.000 0.989 55 D CB 0.960 41.761 40.800 0.002 0.000 1.433 55 D HN 0.034 nan 8.370 nan 0.000 0.492 56 P HA 0.005 nan 4.420 nan 0.000 0.222 56 P C 1.777 179.076 177.300 -0.001 0.000 1.153 56 P CA 1.965 65.065 63.100 0.000 0.000 0.798 56 P CB 0.139 31.839 31.700 -0.000 0.000 0.796 57 Q N 1.134 120.934 119.800 -0.001 0.000 2.079 57 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 57 Q C 2.345 178.344 176.000 -0.002 0.000 0.974 57 Q CA 2.487 58.289 55.803 -0.001 0.000 0.840 57 Q CB -1.868 26.870 28.738 -0.000 0.000 0.898 57 Q HN 0.515 nan 8.270 nan 0.000 0.430 58 S N -0.226 115.474 115.700 -0.001 0.000 2.383 58 S HA 0.059 4.530 4.470 0.001 0.000 0.227 58 S C 2.281 176.880 174.600 -0.002 0.000 1.026 58 S CA 1.542 59.741 58.200 -0.001 0.000 0.981 58 S CB -0.927 62.274 63.200 0.001 0.000 0.818 58 S HN 1.117 nan 8.310 nan 0.000 0.472 59 V N 1.725 121.638 119.914 -0.001 0.000 2.427 59 V HA 0.060 4.180 4.120 0.001 0.000 0.248 59 V C 2.861 178.953 176.094 -0.004 0.000 1.051 59 V CA 2.540 64.839 62.300 -0.001 0.000 1.048 59 V CB -1.767 30.056 31.823 -0.000 0.000 0.666 59 V HN 0.670 nan 8.190 nan 0.000 0.456 60 K N -0.067 120.330 120.400 -0.005 0.000 2.439 60 K HA -0.007 4.313 4.320 0.001 0.000 0.197 60 K C 1.966 178.560 176.600 -0.010 0.000 1.041 60 K CA 1.722 58.005 56.287 -0.007 0.000 0.970 60 K CB -1.906 30.591 32.500 -0.006 0.000 0.773 60 K HN 1.145 nan 8.250 nan 0.000 0.479 61 H N -0.938 118.126 119.070 -0.010 0.000 2.546 61 H HA 0.534 5.091 4.556 0.001 0.000 0.277 61 H C 2.588 177.906 175.328 -0.017 0.000 1.004 61 H CA 1.373 57.412 56.048 -0.015 0.000 1.231 61 H CB -0.350 29.404 29.762 -0.013 0.000 1.382 61 H HN 0.700 nan 8.280 nan 0.000 0.580 62 A N 0.617 123.429 122.820 -0.013 0.000 1.933 62 A HA 0.143 4.463 4.320 0.001 0.000 0.218 62 A C 2.944 180.515 177.584 -0.021 0.000 1.175 62 A CA 2.671 54.699 52.037 -0.014 0.000 0.628 62 A CB -1.187 17.808 19.000 -0.009 0.000 0.814 62 A HN 1.140 nan 8.150 nan 0.000 0.444 63 L N -0.914 120.296 121.223 -0.021 0.000 1.988 63 L HA 0.058 4.399 4.340 0.001 0.000 0.207 63 L C 3.042 179.890 176.870 -0.036 0.000 1.071 63 L CA 3.235 58.060 54.840 -0.025 0.000 0.744 63 L CB -2.310 39.737 42.059 -0.021 0.000 0.893 63 L HN 0.699 nan 8.230 nan 0.000 0.433 64 R N -0.093 120.386 120.500 -0.036 0.000 2.083 64 R HA -0.069 4.271 4.340 0.001 0.000 0.237 64 R C 2.406 178.669 176.300 -0.062 0.000 1.137 64 R CA 3.291 59.362 56.100 -0.048 0.000 0.951 64 R CB -1.851 28.425 30.300 -0.041 0.000 0.851 64 R HN 1.009 nan 8.270 nan 0.000 0.434 65 E N 0.001 120.172 120.200 -0.049 0.000 1.998 65 E HA 0.105 4.455 4.350 0.001 0.000 0.196 65 E C 2.572 179.130 176.600 -0.070 0.000 1.003 65 E CA 2.615 58.985 56.400 -0.050 0.000 0.829 65 E CB -1.339 28.345 29.700 -0.027 0.000 0.777 65 E HN 1.043 nan 8.360 nan 0.000 0.460 66 I N 1.625 122.163 120.570 -0.053 0.000 2.086 66 I HA 0.139 4.310 4.170 0.001 0.000 0.233 66 I C 3.039 179.112 176.117 -0.072 0.000 1.060 66 I CA 3.824 65.089 61.300 -0.058 0.000 1.326 66 I CB -1.952 36.028 38.000 -0.035 0.000 1.067 66 I HN 0.736 nan 8.210 nan 0.000 0.398 67 K N 0.436 120.803 120.400 -0.056 0.000 2.052 67 K HA -0.164 4.157 4.320 0.001 0.000 0.215 67 K C 2.542 179.100 176.600 -0.071 0.000 1.053 67 K CA 3.880 60.136 56.287 -0.052 0.000 0.934 67 K CB -2.216 30.260 32.500 -0.039 0.000 0.717 67 K HN 1.705 nan 8.250 nan 0.000 0.450 68 I N 0.775 121.290 120.570 -0.091 0.000 2.252 68 I HA 0.145 4.316 4.170 0.001 0.000 0.245 68 I C 3.147 179.161 176.117 -0.173 0.000 1.102 68 I CA 2.662 63.892 61.300 -0.117 0.000 1.385 68 I CB -1.577 36.349 38.000 -0.123 0.000 1.064 68 I HN 0.677 nan 8.210 nan 0.000 0.414 69 I N 0.831 121.268 120.570 -0.221 0.000 2.353 69 I HA 0.044 4.215 4.170 0.001 0.000 0.248 69 I C 2.945 178.951 176.117 -0.184 0.000 1.119 69 I CA 2.640 63.755 61.300 -0.308 0.000 1.417 69 I CB -2.075 35.715 38.000 -0.351 0.000 1.078 69 I HN 0.725 nan 8.210 nan 0.000 0.421 70 R N 0.739 121.166 120.500 -0.123 0.000 2.200 70 R HA -0.074 4.267 4.340 0.001 0.000 0.234 70 R C 2.534 178.806 176.300 -0.046 0.000 1.127 70 R CA 2.270 58.325 56.100 -0.076 0.000 0.989 70 R CB -1.931 28.340 30.300 -0.048 0.000 0.869 70 R HN 0.929 nan 8.270 nan 0.000 0.459 71 R N 0.561 121.029 120.500 -0.053 0.000 2.148 71 R HA 0.348 4.688 4.340 0.001 0.000 0.223 71 R C 1.491 177.801 176.300 0.017 0.000 1.088 71 R CA 0.948 57.036 56.100 -0.020 0.000 0.985 71 R CB -0.796 29.482 30.300 -0.036 0.000 0.880 71 R HN 0.569 nan 8.270 nan 0.000 0.451 72 L N 1.545 122.766 121.223 -0.002 0.000 2.453 72 L HA 0.236 4.577 4.340 0.001 0.000 0.272 72 L C -0.429 176.516 176.870 0.125 0.000 1.182 72 L CA -0.076 54.834 54.840 0.117 0.000 0.858 72 L CB 0.877 42.964 42.059 0.047 0.000 1.120 72 L HN 0.311 nan 8.230 nan 0.000 0.474 73 D N 2.138 122.656 120.400 0.196 0.000 2.323 73 D HA 0.309 4.949 4.640 0.001 0.000 0.242 73 D C -1.312 174.888 176.300 -0.166 0.000 1.347 73 D CA -0.408 53.614 54.000 0.037 0.000 0.988 73 D CB 0.641 41.482 40.800 0.067 0.000 1.314 73 D HN 0.620 nan 8.370 nan 0.000 0.564 74 H N -0.085 118.782 119.070 -0.339 0.000 3.068 74 H HA 0.196 4.753 4.556 0.001 0.000 0.342 74 H C -0.035 175.163 175.328 -0.217 0.000 1.284 74 H CA -0.342 55.421 56.048 -0.475 0.000 1.181 74 H CB 1.531 30.677 29.762 -1.026 0.000 1.898 74 H HN -0.046 nan 8.280 nan 0.000 0.540 75 D N 0.921 121.003 120.400 -0.530 0.000 2.269 75 D HA -0.073 4.568 4.640 0.001 0.000 0.208 75 D C 0.473 176.724 176.300 -0.081 0.000 0.963 75 D CA 1.427 55.275 54.000 -0.253 0.000 0.864 75 D CB -0.030 40.605 40.800 -0.275 0.000 0.936 75 D HN 0.610 nan 8.370 nan 0.000 0.505 76 N N -0.459 118.275 118.700 0.057 0.000 2.235 76 N HA 0.140 4.881 4.740 0.001 0.000 0.209 76 N C -0.738 174.864 175.510 0.154 0.000 1.122 76 N CA -0.107 53.021 53.050 0.130 0.000 0.845 76 N CB 0.714 39.287 38.487 0.144 0.000 1.004 76 N HN 0.213 nan 8.380 nan 0.000 0.499 77 I N 1.422 122.090 120.570 0.163 0.000 2.406 77 I HA 0.240 4.411 4.170 0.001 0.000 0.290 77 I C 0.238 176.414 176.117 0.098 0.000 0.999 77 I CA -1.132 60.276 61.300 0.181 0.000 1.124 77 I CB 1.454 39.587 38.000 0.222 0.000 1.289 77 I HN -0.234 nan 8.210 nan 0.000 0.441 78 V N 5.874 125.850 119.914 0.104 0.000 2.493 78 V HA 0.127 4.247 4.120 0.001 0.000 0.292 78 V C 1.032 177.072 176.094 -0.089 0.000 1.016 78 V CA -0.178 62.109 62.300 -0.022 0.000 1.097 78 V CB 0.024 31.794 31.823 -0.087 0.000 0.947 78 V HN 0.904 nan 8.190 nan 0.000 0.479 79 K N 4.641 124.921 120.400 -0.200 0.000 2.205 79 K HA 0.626 4.946 4.320 0.001 0.000 0.279 79 K C -0.634 175.615 176.600 -0.586 0.000 1.027 79 K CA -0.427 55.671 56.287 -0.315 0.000 0.932 79 K CB 1.320 33.655 32.500 -0.276 0.000 1.032 79 K HN 0.526 nan 8.250 nan 0.000 0.466 80 V N 3.688 123.342 119.914 -0.433 0.000 2.370 80 V HA 0.380 4.500 4.120 0.001 0.000 0.279 80 V C 0.217 176.114 176.094 -0.329 0.000 1.029 80 V CA -0.415 61.641 62.300 -0.407 0.000 0.870 80 V CB 0.741 32.448 31.823 -0.192 0.000 0.984 80 V HN 0.845 nan 8.190 nan 0.000 0.451 81 F N 1.983 121.930 119.950 -0.005 0.000 2.374 81 F HA 0.425 4.953 4.527 0.001 0.000 0.291 81 F C 1.313 177.111 175.800 -0.004 0.000 1.084 81 F CA 0.836 58.834 58.000 -0.003 0.000 1.413 81 F CB -0.085 38.916 39.000 0.001 0.000 1.099 81 F HN 0.641 nan 8.300 nan 0.000 0.534 82 E N -0.081 120.212 120.200 0.154 0.000 2.409 82 E HA 0.628 4.978 4.350 0.001 0.000 0.280 82 E C -1.520 175.109 176.600 0.048 0.000 1.079 82 E CA -0.717 55.736 56.400 0.087 0.000 0.840 82 E CB 1.039 30.794 29.700 0.091 0.000 1.309 82 E HN 0.118 nan 8.360 nan 0.000 0.447 83 I N 1.092 121.679 120.570 0.029 0.000 2.474 83 I HA 0.776 4.947 4.170 0.001 0.000 0.294 83 I C -1.246 174.882 176.117 0.019 0.000 1.005 83 I CA -1.001 60.310 61.300 0.019 0.000 1.113 83 I CB 0.931 38.935 38.000 0.006 0.000 1.289 83 I HN 0.664 nan 8.210 nan 0.000 0.436 84 L N 6.149 127.383 121.223 0.018 0.000 2.333 84 L HA 0.739 5.079 4.340 0.001 0.000 0.263 84 L C 0.382 177.258 176.870 0.009 0.000 1.014 84 L CA -0.812 54.036 54.840 0.013 0.000 0.820 84 L CB 1.752 43.819 42.059 0.013 0.000 1.352 84 L HN 0.619 nan 8.230 nan 0.000 0.421 85 G N -0.263 108.539 108.800 0.004 0.000 2.535 85 G HA2 0.445 4.405 3.960 0.001 0.000 0.303 85 G HA3 0.445 4.405 3.960 0.001 0.000 0.303 85 G C -2.097 172.802 174.900 -0.002 0.000 1.237 85 G CA -1.114 43.987 45.100 0.002 0.000 0.986 85 G HN 0.423 nan 8.290 nan 0.000 0.494 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 2.063 179.354 177.300 -0.014 0.000 1.150 86 P CA 2.155 65.252 63.100 -0.006 0.000 0.843 86 P CB 0.171 31.869 31.700 -0.003 0.000 0.787 87 S N -2.948 112.745 115.700 -0.013 0.000 2.458 87 S HA 0.274 4.744 4.470 0.001 0.000 0.223 87 S C 1.730 176.319 174.600 -0.020 0.000 1.019 87 S CA 0.898 59.088 58.200 -0.017 0.000 0.937 87 S CB -0.465 62.727 63.200 -0.012 0.000 0.788 87 S HN 0.294 nan 8.310 nan 0.000 0.511 88 G N 0.796 109.587 108.800 -0.015 0.000 2.551 88 G HA2 -0.137 3.824 3.960 0.001 0.000 0.186 88 G HA3 -0.137 3.824 3.960 0.001 0.000 0.186 88 G C 0.097 174.993 174.900 -0.007 0.000 1.002 88 G CA -0.042 45.049 45.100 -0.014 0.000 0.723 88 G HN 0.803 nan 8.290 nan 0.000 0.481 89 S N 0.832 116.528 115.700 -0.006 0.000 2.544 89 S HA 0.318 4.789 4.470 0.001 0.000 0.290 89 S C 0.603 175.203 174.600 0.001 0.000 1.276 89 S CA 0.646 58.845 58.200 -0.003 0.000 1.075 89 S CB 0.798 63.996 63.200 -0.003 0.000 0.849 89 S HN 0.622 nan 8.310 nan 0.000 0.494 90 Q N 2.329 122.130 119.800 0.003 0.000 2.421 90 Q HA 0.481 4.822 4.340 0.001 0.000 0.255 90 Q C 0.133 176.136 176.000 0.005 0.000 1.013 90 Q CA -0.145 55.662 55.803 0.007 0.000 0.895 90 Q CB 0.611 29.354 28.738 0.009 0.000 1.271 90 Q HN 0.823 nan 8.270 nan 0.000 0.460 91 L N 1.667 122.894 121.223 0.006 0.000 2.439 91 L HA 0.512 4.852 4.340 0.001 0.000 0.269 91 L C 1.242 178.113 176.870 0.002 0.000 1.179 91 L CA 0.799 55.641 54.840 0.003 0.000 0.828 91 L CB -0.813 41.247 42.059 0.002 0.000 1.106 91 L HN 1.082 nan 8.230 nan 0.000 0.467 92 T N 0.037 114.591 114.554 0.000 0.000 2.988 92 T HA 0.482 4.833 4.350 0.001 0.000 0.240 92 T C 1.145 175.844 174.700 -0.002 0.000 1.014 92 T CA 2.222 64.322 62.100 -0.000 0.000 1.155 92 T CB -0.662 68.205 68.868 -0.001 0.000 0.872 92 T HN 2.629 nan 8.240 nan 0.000 0.440 104 V N 0.716 120.644 119.914 0.023 0.000 2.969 104 V HA 0.823 4.943 4.120 0.001 0.000 0.304 104 V C -0.702 175.412 176.094 0.032 0.000 1.192 104 V CA -0.169 62.144 62.300 0.021 0.000 0.962 104 V CB 1.148 32.980 31.823 0.015 0.000 1.045 104 V HN 1.824 nan 8.190 nan 0.000 0.428 105 Y N 3.893 124.211 120.300 0.030 0.000 2.335 105 Y HA 0.840 5.391 4.550 0.001 0.000 0.338 105 Y C -0.426 175.498 175.900 0.040 0.000 0.977 105 Y CA -1.080 57.047 58.100 0.046 0.000 1.114 105 Y CB 1.227 39.709 38.460 0.037 0.000 1.182 105 Y HN 0.667 nan 8.280 nan 0.000 0.463 106 I N 4.872 125.468 120.570 0.043 0.000 2.321 106 I HA 0.389 4.560 4.170 0.001 0.000 0.291 106 I C -0.488 175.653 176.117 0.039 0.000 0.998 106 I CA -0.961 60.354 61.300 0.025 0.000 1.227 106 I CB 1.497 39.497 38.000 0.000 0.000 1.368 106 I HN 0.514 nan 8.210 nan 0.000 0.466 107 V N 7.361 127.307 119.914 0.055 0.000 2.406 107 V HA 0.306 4.426 4.120 0.001 0.000 0.272 107 V C 0.109 176.235 176.094 0.054 0.000 1.043 107 V CA -0.343 62.022 62.300 0.109 0.000 0.915 107 V CB 0.923 32.848 31.823 0.170 0.000 0.988 107 V HN 0.854 nan 8.190 nan 0.000 0.466 108 Q N 2.314 122.124 119.800 0.017 0.000 2.553 108 Q HA 0.570 4.910 4.340 0.001 0.000 0.293 108 Q C -0.588 175.330 176.000 -0.137 0.000 1.038 108 Q CA -1.010 54.630 55.803 -0.273 0.000 0.777 108 Q CB 2.071 30.665 28.738 -0.242 0.000 1.487 108 Q HN 0.632 nan 8.270 nan 0.000 0.426 109 E N 0.833 120.801 120.200 -0.386 0.000 2.465 109 E HA -0.075 4.275 4.350 0.001 0.000 0.260 109 E C -1.379 175.254 176.600 0.055 0.000 0.980 109 E CA -0.146 56.257 56.400 0.005 0.000 0.927 109 E CB 0.412 30.050 29.700 -0.102 0.000 0.934 109 E HN 0.552 nan 8.360 nan 0.000 0.459 110 Y N 6.085 126.424 120.300 0.065 0.000 2.436 110 Y HA 0.149 4.700 4.550 0.001 0.000 0.336 110 Y C -0.619 175.278 175.900 -0.004 0.000 1.049 110 Y CA -0.270 57.840 58.100 0.017 0.000 1.294 110 Y CB 0.416 38.904 38.460 0.048 0.000 1.179 110 Y HN 0.426 nan 8.280 nan 0.000 0.520 111 M N 5.704 124.874 119.600 -0.717 0.000 2.528 111 M HA 0.194 4.674 4.480 0.001 0.000 0.321 111 M C 0.846 176.640 176.300 -0.843 0.000 1.153 111 M CA -0.624 54.342 55.300 -0.557 0.000 0.951 111 M CB 1.842 34.280 32.600 -0.270 0.000 1.705 111 M HN 0.816 nan 8.290 nan 0.000 0.451 112 E N 0.346 120.277 120.200 -0.449 0.000 2.190 112 E HA 0.040 4.391 4.350 0.001 0.000 0.191 112 E C 0.283 176.822 176.600 -0.101 0.000 0.978 112 E CA 0.613 56.858 56.400 -0.258 0.000 0.839 112 E CB 0.579 30.273 29.700 -0.010 0.000 0.787 112 E HN 0.612 nan 8.360 nan 0.000 0.473 113 T N -0.285 114.238 114.554 -0.053 0.000 2.711 113 T HA 0.293 4.644 4.350 0.001 0.000 0.302 113 T C -2.163 172.542 174.700 0.007 0.000 1.373 113 T CA -0.389 61.707 62.100 -0.006 0.000 1.000 113 T CB 1.717 70.576 68.868 -0.014 0.000 1.483 113 T HN 0.330 nan 8.240 nan 0.000 0.499 114 D N 0.383 120.740 120.400 -0.071 0.000 2.450 114 D HA 0.459 5.100 4.640 0.001 0.000 0.238 114 D C 0.890 177.063 176.300 -0.211 0.000 1.020 114 D CA -0.868 52.986 54.000 -0.244 0.000 1.010 114 D CB 0.791 41.334 40.800 -0.428 0.000 1.342 114 D HN 0.343 nan 8.370 nan 0.000 0.530 115 L N 0.882 121.938 121.223 -0.279 0.000 2.201 115 L HA 0.131 4.471 4.340 0.001 0.000 0.212 115 L C 2.053 178.854 176.870 -0.115 0.000 1.105 115 L CA 2.011 56.733 54.840 -0.196 0.000 0.775 115 L CB -1.028 40.888 42.059 -0.238 0.000 0.913 115 L HN 0.679 nan 8.230 nan 0.000 0.440 116 A N -0.186 122.555 122.820 -0.132 0.000 1.883 116 A HA -0.238 4.082 4.320 0.001 0.000 0.217 116 A C 2.070 179.636 177.584 -0.030 0.000 1.186 116 A CA 1.932 53.934 52.037 -0.059 0.000 0.624 116 A CB -0.778 18.186 19.000 -0.061 0.000 0.822 116 A HN 0.573 nan 8.150 nan 0.000 0.444 117 N N 0.208 118.880 118.700 -0.046 0.000 2.069 117 N HA -0.132 4.608 4.740 0.001 0.000 0.191 117 N C 1.699 177.205 175.510 -0.007 0.000 1.031 117 N CA 1.609 54.646 53.050 -0.021 0.000 0.852 117 N CB -0.866 37.607 38.487 -0.024 0.000 1.018 117 N HN 0.243 nan 8.380 nan 0.000 0.423 118 V N 1.641 121.546 119.914 -0.014 0.000 2.255 118 V HA -0.191 3.930 4.120 0.001 0.000 0.247 118 V C 2.275 178.385 176.094 0.026 0.000 1.051 118 V CA 1.391 63.699 62.300 0.013 0.000 1.018 118 V CB -0.558 31.280 31.823 0.026 0.000 0.641 118 V HN 0.272 nan 8.190 nan 0.000 0.445 119 L N -0.535 120.701 121.223 0.022 0.000 2.376 119 L HA -0.123 4.218 4.340 0.001 0.000 0.219 119 L C 2.414 179.299 176.870 0.025 0.000 1.133 119 L CA 0.995 55.853 54.840 0.031 0.000 0.816 119 L CB -0.644 41.434 42.059 0.033 0.000 0.933 119 L HN 0.422 nan 8.230 nan 0.000 0.449 120 E N 0.213 120.427 120.200 0.023 0.000 2.209 120 E HA -0.258 4.092 4.350 0.001 0.000 0.196 120 E C 1.744 178.355 176.600 0.019 0.000 0.993 120 E CA 1.024 57.438 56.400 0.023 0.000 0.819 120 E CB -0.003 29.710 29.700 0.022 0.000 0.745 120 E HN 0.601 nan 8.360 nan 0.000 0.477 121 Q N -0.527 119.285 119.800 0.020 0.000 2.360 121 Q HA 0.179 4.520 4.340 0.001 0.000 0.202 121 Q C 0.444 176.455 176.000 0.018 0.000 0.915 121 Q CA 0.230 56.045 55.803 0.019 0.000 0.943 121 Q CB 1.230 29.981 28.738 0.021 0.000 1.064 121 Q HN 0.206 nan 8.270 nan 0.000 0.511 122 G N 1.421 110.231 108.800 0.018 0.000 2.343 122 G HA2 -0.071 3.889 3.960 0.001 0.000 0.465 122 G HA3 -0.071 3.889 3.960 0.001 0.000 0.465 122 G C -3.147 171.764 174.900 0.019 0.000 1.282 122 G CA -1.274 43.833 45.100 0.013 0.000 0.996 122 G HN -0.119 nan 8.290 nan 0.000 0.521 123 P HA 0.517 nan 4.420 nan 0.000 0.274 123 P C 0.140 177.462 177.300 0.037 0.000 1.237 123 P CA -0.385 62.721 63.100 0.011 0.000 0.793 123 P CB 0.595 32.286 31.700 -0.016 0.000 0.977 124 L N 1.482 122.739 121.223 0.057 0.000 2.375 124 L HA 0.280 4.620 4.340 0.001 0.000 0.271 124 L C 0.911 177.813 176.870 0.054 0.000 1.107 124 L CA -0.983 53.914 54.840 0.096 0.000 0.806 124 L CB 0.011 42.153 42.059 0.138 0.000 1.146 124 L HN 0.236 nan 8.230 nan 0.000 0.447 125 L N 1.998 123.254 121.223 0.054 0.000 2.529 125 L HA -0.067 4.274 4.340 0.001 0.000 0.287 125 L C 1.633 178.466 176.870 -0.062 0.000 1.241 125 L CA 0.278 55.089 54.840 -0.048 0.000 0.857 125 L CB 0.130 42.089 42.059 -0.167 0.000 1.113 125 L HN 0.672 nan 8.230 nan 0.000 0.504 126 E N 1.542 121.714 120.200 -0.047 0.000 2.171 126 E HA -0.278 4.072 4.350 0.001 0.000 0.197 126 E C 1.761 178.355 176.600 -0.010 0.000 0.997 126 E CA 1.725 58.132 56.400 0.012 0.000 0.810 126 E CB 0.023 29.746 29.700 0.039 0.000 0.738 126 E HN 0.793 nan 8.360 nan 0.000 0.467 127 E N 0.373 120.486 120.200 -0.144 0.000 2.118 127 E HA -0.242 4.109 4.350 0.001 0.000 0.195 127 E C 1.555 178.029 176.600 -0.210 0.000 0.992 127 E CA 1.525 57.804 56.400 -0.202 0.000 0.804 127 E CB -0.426 29.084 29.700 -0.318 0.000 0.741 127 E HN 0.536 nan 8.360 nan 0.000 0.458 128 H N 0.388 119.369 119.070 -0.149 0.000 2.448 128 H HA 0.247 4.804 4.556 0.001 0.000 0.292 128 H C 2.215 177.334 175.328 -0.348 0.000 1.035 128 H CA 0.527 56.346 56.048 -0.383 0.000 1.349 128 H CB 0.185 29.698 29.762 -0.416 0.000 1.425 128 H HN 0.329 nan 8.280 nan 0.000 0.539 129 A N 1.302 124.159 122.820 0.061 0.000 1.933 129 A HA -0.178 4.142 4.320 0.001 0.000 0.218 129 A C 2.217 180.017 177.584 0.360 0.000 1.175 129 A CA 1.532 53.727 52.037 0.263 0.000 0.628 129 A CB -0.385 18.774 19.000 0.264 0.000 0.814 129 A HN 0.313 nan 8.150 nan 0.000 0.444 130 R N -0.811 119.827 120.500 0.229 0.000 2.075 130 R HA -0.040 4.301 4.340 0.001 0.000 0.226 130 R C 2.095 178.269 176.300 -0.210 0.000 1.114 130 R CA 1.376 57.521 56.100 0.075 0.000 0.972 130 R CB -0.387 29.936 30.300 0.039 0.000 0.869 130 R HN 0.434 nan 8.270 nan 0.000 0.437 131 L N 0.529 121.601 121.223 -0.251 0.000 2.012 131 L HA -0.143 4.197 4.340 0.001 0.000 0.210 131 L C 1.826 178.636 176.870 -0.100 0.000 1.073 131 L CA 1.798 56.378 54.840 -0.433 0.000 0.748 131 L CB -0.594 41.321 42.059 -0.239 0.000 0.891 131 L HN 0.094 nan 8.230 nan 0.000 0.431 132 F N -0.987 118.935 119.950 -0.048 0.000 2.186 132 F HA -0.155 4.373 4.527 0.001 0.000 0.299 132 F C 2.432 178.202 175.800 -0.049 0.000 1.090 132 F CA 1.406 59.394 58.000 -0.021 0.000 1.307 132 F CB -1.063 37.955 39.000 0.030 0.000 1.019 132 F HN 0.237 nan 8.300 nan 0.000 0.489 133 M N -0.608 119.064 119.600 0.121 0.000 2.117 133 M HA -0.245 4.235 4.480 0.001 0.000 0.262 133 M C 2.150 178.409 176.300 -0.067 0.000 1.065 133 M CA 1.609 56.882 55.300 -0.046 0.000 1.114 133 M CB -1.219 31.160 32.600 -0.367 0.000 1.361 133 M HN 0.213 nan 8.290 nan 0.000 0.408 134 Y N 0.729 120.880 120.300 -0.249 0.000 2.114 134 Y HA -0.314 4.237 4.550 0.001 0.000 0.282 134 Y C 2.157 177.989 175.900 -0.114 0.000 1.165 134 Y CA 2.492 60.444 58.100 -0.246 0.000 1.148 134 Y CB -0.550 37.582 38.460 -0.547 0.000 0.972 134 Y HN 0.430 nan 8.280 nan 0.000 0.504 135 Q N -0.812 118.932 119.800 -0.093 0.000 2.119 135 Q HA -0.156 4.185 4.340 0.001 0.000 0.201 135 Q C 2.193 178.126 176.000 -0.112 0.000 0.972 135 Q CA 1.373 57.118 55.803 -0.097 0.000 0.847 135 Q CB -0.294 28.482 28.738 0.064 0.000 0.903 135 Q HN 0.501 nan 8.270 nan 0.000 0.433 136 L N 0.676 121.845 121.223 -0.090 0.000 2.017 136 L HA -0.159 4.182 4.340 0.001 0.000 0.208 136 L C 1.919 178.712 176.870 -0.127 0.000 1.073 136 L CA 1.637 56.415 54.840 -0.104 0.000 0.745 136 L CB -0.497 41.511 42.059 -0.084 0.000 0.894 136 L HN 0.179 nan 8.230 nan 0.000 0.432 137 L N -1.225 119.917 121.223 -0.134 0.000 2.046 137 L HA -0.247 4.094 4.340 0.001 0.000 0.208 137 L C 2.837 179.602 176.870 -0.176 0.000 1.077 137 L CA 1.242 56.006 54.840 -0.127 0.000 0.747 137 L CB -0.717 41.301 42.059 -0.068 0.000 0.896 137 L HN 0.097 nan 8.230 nan 0.000 0.432 138 R N 0.041 120.373 120.500 -0.279 0.000 2.096 138 R HA -0.132 4.209 4.340 0.001 0.000 0.240 138 R C 2.301 178.508 176.300 -0.154 0.000 1.139 138 R CA 1.210 57.176 56.100 -0.224 0.000 0.952 138 R CB -1.827 28.305 30.300 -0.280 0.000 0.854 138 R HN 0.689 nan 8.270 nan 0.000 0.436 139 G N 0.361 109.091 108.800 -0.117 0.000 2.440 139 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 139 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 139 G C 1.492 176.309 174.900 -0.138 0.000 1.154 139 G CA 0.922 45.959 45.100 -0.105 0.000 0.767 139 G HN 0.418 nan 8.290 nan 0.000 0.552 140 L N 0.084 121.184 121.223 -0.204 0.000 2.072 140 L HA -0.049 4.291 4.340 0.001 0.000 0.205 140 L C 3.035 179.638 176.870 -0.445 0.000 1.079 140 L CA 1.261 55.855 54.840 -0.411 0.000 0.752 140 L CB -0.472 41.337 42.059 -0.415 0.000 0.906 140 L HN 0.267 nan 8.230 nan 0.000 0.436 141 K N -0.248 120.028 120.400 -0.207 0.000 2.074 141 K HA -0.285 4.036 4.320 0.001 0.000 0.209 141 K C 2.099 178.666 176.600 -0.055 0.000 1.048 141 K CA 1.913 58.154 56.287 -0.076 0.000 0.926 141 K CB -0.748 31.734 32.500 -0.030 0.000 0.713 141 K HN 0.518 nan 8.250 nan 0.000 0.444 142 Y N 1.405 121.552 120.300 -0.255 0.000 2.153 142 Y HA -0.007 4.544 4.550 0.001 0.000 0.289 142 Y C 1.948 177.770 175.900 -0.129 0.000 1.127 142 Y CA 1.968 59.913 58.100 -0.258 0.000 1.131 142 Y CB -0.310 37.776 38.460 -0.624 0.000 0.995 142 Y HN 0.295 nan 8.280 nan 0.000 0.505 143 I N -2.095 118.351 120.570 -0.206 0.000 2.361 143 I HA -0.256 3.914 4.170 0.001 0.000 0.251 143 I C 1.943 178.049 176.117 -0.019 0.000 1.133 143 I CA 1.948 63.154 61.300 -0.156 0.000 1.413 143 I CB -0.994 37.075 38.000 0.115 0.000 1.073 143 I HN 0.250 nan 8.210 nan 0.000 0.424 144 H N 1.152 120.181 119.070 -0.068 0.000 2.389 144 H HA -0.054 4.502 4.556 0.001 0.000 0.299 144 H C 2.532 177.815 175.328 -0.075 0.000 1.081 144 H CA 1.016 57.039 56.048 -0.041 0.000 1.345 144 H CB 0.121 29.881 29.762 -0.004 0.000 1.393 144 H HN 0.372 nan 8.280 nan 0.000 0.520 145 S N 0.664 116.368 115.700 0.006 0.000 2.383 145 S HA -0.156 4.314 4.470 0.001 0.000 0.229 145 S C 2.133 176.673 174.600 -0.100 0.000 1.030 145 S CA 0.941 59.109 58.200 -0.053 0.000 1.002 145 S CB -0.083 63.067 63.200 -0.083 0.000 0.829 145 S HN 0.501 nan 8.310 nan 0.000 0.467 146 A N 0.888 123.600 122.820 -0.180 0.000 2.307 146 A HA 0.235 4.555 4.320 0.001 0.000 0.218 146 A C 0.546 178.076 177.584 -0.090 0.000 1.228 146 A CA -0.221 51.714 52.037 -0.169 0.000 0.857 146 A CB -0.278 18.551 19.000 -0.286 0.000 0.897 146 A HN 0.377 nan 8.150 nan 0.000 0.495 147 N N -0.923 117.750 118.700 -0.044 0.000 2.708 147 N HA -0.131 4.609 4.740 0.001 0.000 0.249 147 N C -0.529 174.979 175.510 -0.004 0.000 1.097 147 N CA 1.105 54.144 53.050 -0.018 0.000 0.710 147 N CB -1.473 36.998 38.487 -0.027 0.000 1.032 147 N HN 0.261 nan 8.380 nan 0.000 0.551 148 V N 1.353 121.279 119.914 0.020 0.000 2.394 148 V HA 0.441 4.562 4.120 0.001 0.000 0.282 148 V C 0.774 176.984 176.094 0.193 0.000 1.031 148 V CA -0.568 61.762 62.300 0.051 0.000 0.881 148 V CB 1.972 33.782 31.823 -0.022 0.000 0.982 148 V HN 0.077 nan 8.190 nan 0.000 0.451 149 L N 3.715 125.041 121.223 0.172 0.000 2.331 149 L HA 0.503 4.843 4.340 0.001 0.000 0.275 149 L C 1.312 178.331 176.870 0.248 0.000 1.022 149 L CA -0.736 54.239 54.840 0.225 0.000 0.812 149 L CB 1.538 43.663 42.059 0.109 0.000 1.257 149 L HN 0.709 nan 8.230 nan 0.000 0.435 150 H N 2.859 122.022 119.070 0.155 0.000 2.343 150 H HA 0.006 4.563 4.556 0.001 0.000 0.303 150 H C 0.829 176.106 175.328 -0.085 0.000 1.068 150 H CA 1.728 57.753 56.048 -0.038 0.000 1.359 150 H CB 0.565 30.165 29.762 -0.271 0.000 1.402 150 H HN 0.634 nan 8.280 nan 0.000 0.515 151 R N -0.915 119.640 120.500 0.093 0.000 3.749 151 R HA -0.188 4.153 4.340 0.001 0.000 0.476 151 R C -0.232 176.104 176.300 0.060 0.000 0.814 151 R CA 1.403 57.453 56.100 -0.084 0.000 1.494 151 R CB -1.495 28.443 30.300 -0.602 0.000 2.164 151 R HN 0.335 nan 8.270 nan 0.000 0.473 152 D N 0.117 120.665 120.400 0.247 0.000 2.837 152 D HA 0.195 4.836 4.640 0.001 0.000 0.340 152 D C -1.174 175.203 176.300 0.128 0.000 1.451 152 D CA -0.387 53.725 54.000 0.187 0.000 0.798 152 D CB 0.438 41.290 40.800 0.086 0.000 1.169 152 D HN -0.015 nan 8.370 nan 0.000 0.449 153 L N 2.227 123.456 121.223 0.011 0.000 2.361 153 L HA 0.394 4.735 4.340 0.001 0.000 0.278 153 L C 0.002 176.675 176.870 -0.330 0.000 1.113 153 L CA 0.565 55.224 54.840 -0.301 0.000 0.849 153 L CB 0.033 41.945 42.059 -0.244 0.000 1.155 153 L HN 0.179 nan 8.230 nan 0.000 0.452 154 K N 2.987 123.104 120.400 -0.472 0.000 2.607 154 K HA 0.468 4.789 4.320 0.001 0.000 0.287 154 K C -2.776 173.514 176.600 -0.518 0.000 0.996 154 K CA -1.548 54.309 56.287 -0.717 0.000 0.876 154 K CB 0.711 32.882 32.500 -0.548 0.000 1.496 154 K HN -0.019 nan 8.250 nan 0.000 0.415 155 P HA -0.239 nan 4.420 nan 0.000 0.216 155 P C 1.107 178.206 177.300 -0.335 0.000 1.150 155 P CA 2.290 65.208 63.100 -0.303 0.000 0.843 155 P CB 0.014 31.624 31.700 -0.150 0.000 0.787 156 A N -0.842 121.800 122.820 -0.296 0.000 2.067 156 A HA -0.139 4.181 4.320 0.001 0.000 0.219 156 A C 1.788 179.046 177.584 -0.544 0.000 1.158 156 A CA 1.447 53.288 52.037 -0.327 0.000 0.661 156 A CB -0.957 17.933 19.000 -0.183 0.000 0.801 156 A HN 0.147 nan 8.150 nan 0.000 0.452 157 N N -0.383 118.018 118.700 -0.499 0.000 2.270 157 N HA 0.200 4.940 4.740 0.001 0.000 0.198 157 N C -0.504 174.627 175.510 -0.633 0.000 1.117 157 N CA 0.230 52.973 53.050 -0.512 0.000 0.845 157 N CB 0.256 38.600 38.487 -0.238 0.000 0.980 157 N HN 0.396 nan 8.380 nan 0.000 0.486 158 L N 1.110 121.916 121.223 -0.695 0.000 2.276 158 L HA 0.430 4.770 4.340 0.001 0.000 0.286 158 L C -0.656 175.839 176.870 -0.626 0.000 1.024 158 L CA -0.595 53.933 54.840 -0.520 0.000 0.826 158 L CB 0.368 42.188 42.059 -0.399 0.000 1.211 158 L HN -0.169 nan 8.230 nan 0.000 0.422 159 F N 3.851 123.683 119.950 -0.197 0.000 2.399 159 F HA 0.579 5.106 4.527 0.001 0.000 0.334 159 F C 0.345 176.012 175.800 -0.222 0.000 1.097 159 F CA -0.468 57.420 58.000 -0.187 0.000 1.076 159 F CB 1.472 40.380 39.000 -0.153 0.000 1.162 159 F HN 0.207 nan 8.300 nan 0.000 0.495 160 I N 2.791 123.335 120.570 -0.043 0.000 2.533 160 I HA 0.263 4.434 4.170 0.001 0.000 0.290 160 I C -0.999 175.087 176.117 -0.052 0.000 1.056 160 I CA -0.852 60.367 61.300 -0.135 0.000 1.057 160 I CB 1.889 39.755 38.000 -0.223 0.000 1.240 160 I HN 0.460 nan 8.210 nan 0.000 0.423 161 N N 4.039 122.726 118.700 -0.022 0.000 2.501 161 N HA 0.172 4.912 4.740 0.001 0.000 0.245 161 N C 0.969 176.510 175.510 0.052 0.000 0.974 161 N CA -0.170 52.890 53.050 0.016 0.000 0.941 161 N CB 1.815 40.321 38.487 0.031 0.000 1.122 161 N HN 0.696 nan 8.380 nan 0.000 0.507 162 T N -1.293 113.291 114.554 0.049 0.000 2.904 162 T HA -0.103 4.248 4.350 0.001 0.000 0.267 162 T C 1.700 176.428 174.700 0.047 0.000 1.059 162 T CA 1.494 63.631 62.100 0.063 0.000 1.137 162 T CB -0.080 68.812 68.868 0.040 0.000 0.879 162 T HN 0.457 nan 8.240 nan 0.000 0.467 163 E N 2.268 122.495 120.200 0.046 0.000 2.047 163 E HA -0.128 4.223 4.350 0.001 0.000 0.191 163 E C 1.798 178.425 176.600 0.045 0.000 0.987 163 E CA 1.484 57.907 56.400 0.039 0.000 0.799 163 E CB -1.229 28.497 29.700 0.043 0.000 0.752 163 E HN 0.694 nan 8.360 nan 0.000 0.449 164 D N -0.738 119.697 120.400 0.058 0.000 2.317 164 D HA 0.102 4.743 4.640 0.001 0.000 0.211 164 D C 0.521 176.875 176.300 0.090 0.000 0.966 164 D CA 0.332 54.371 54.000 0.065 0.000 0.876 164 D CB -0.073 40.766 40.800 0.064 0.000 0.927 164 D HN 0.359 nan 8.370 nan 0.000 0.519 165 L N -0.083 121.211 121.223 0.119 0.000 3.660 165 L HA -0.193 4.147 4.340 0.001 0.000 0.440 165 L C -0.850 176.208 176.870 0.313 0.000 1.262 165 L CA -0.264 54.717 54.840 0.235 0.000 0.837 165 L CB -1.594 40.520 42.059 0.092 0.000 1.689 165 L HN -0.105 nan 8.230 nan 0.000 0.890 166 V N 1.469 121.498 119.914 0.190 0.000 2.398 166 V HA 0.445 4.565 4.120 0.001 0.000 0.286 166 V C 0.225 176.321 176.094 0.004 0.000 1.026 166 V CA -0.276 62.094 62.300 0.116 0.000 0.868 166 V CB 1.976 33.838 31.823 0.064 0.000 0.982 166 V HN 0.287 nan 8.190 nan 0.000 0.443 167 L N 5.892 127.087 121.223 -0.046 0.000 2.307 167 L HA 0.660 5.000 4.340 0.001 0.000 0.284 167 L C -0.336 176.485 176.870 -0.081 0.000 1.023 167 L CA -0.143 54.566 54.840 -0.218 0.000 0.810 167 L CB 1.329 43.155 42.059 -0.387 0.000 1.231 167 L HN 0.521 nan 8.230 nan 0.000 0.423 168 K N 5.725 126.095 120.400 -0.051 0.000 2.443 168 K HA 0.572 4.892 4.320 0.001 0.000 0.252 168 K C -0.634 176.006 176.600 0.067 0.000 0.933 168 K CA -0.493 55.811 56.287 0.028 0.000 0.792 168 K CB 2.010 34.539 32.500 0.050 0.000 1.185 168 K HN 0.596 nan 8.250 nan 0.000 0.425 169 I N 1.893 122.501 120.570 0.063 0.000 2.496 169 I HA 0.489 4.659 4.170 0.001 0.000 0.285 169 I C 1.088 177.331 176.117 0.211 0.000 1.080 169 I CA 0.126 61.444 61.300 0.029 0.000 1.404 169 I CB 1.009 38.974 38.000 -0.059 0.000 1.403 169 I HN 0.827 nan 8.210 nan 0.000 0.539 170 G N 2.689 111.659 108.800 0.283 0.000 3.022 170 G HA2 0.385 4.345 3.960 0.001 0.000 0.284 170 G HA3 0.385 4.345 3.960 0.001 0.000 0.284 170 G C -1.015 174.123 174.900 0.397 0.000 1.375 170 G CA -0.542 44.819 45.100 0.435 0.000 0.902 170 G HN 0.540 nan 8.290 nan 0.000 0.538 171 D N -0.466 120.158 120.400 0.372 0.000 3.003 171 D HA -0.138 4.502 4.640 0.001 0.000 0.223 171 D C -0.042 176.289 176.300 0.053 0.000 1.204 171 D CA 0.800 54.944 54.000 0.240 0.000 0.828 171 D CB -0.759 40.198 40.800 0.261 0.000 0.918 171 D HN 0.175 nan 8.370 nan 0.000 0.401 188 L N 1.827 123.051 121.223 0.002 0.000 2.343 188 L HA 0.573 4.914 4.340 0.001 0.000 0.275 188 L C 0.878 177.746 176.870 -0.002 0.000 1.056 188 L CA 0.698 55.538 54.840 0.000 0.000 0.804 188 L CB 0.825 42.885 42.059 0.001 0.000 1.203 188 L HN 0.701 nan 8.230 nan 0.000 0.440 189 S N 0.784 116.481 115.700 -0.005 0.000 3.521 189 S HA -0.183 4.287 4.470 0.001 0.000 0.328 189 S C 1.437 176.028 174.600 -0.014 0.000 1.165 189 S CA 1.236 59.431 58.200 -0.009 0.000 0.941 189 S CB -0.830 62.365 63.200 -0.009 0.000 0.951 189 S HN 0.825 nan 8.310 nan 0.000 0.539 190 E N 1.497 121.690 120.200 -0.012 0.000 2.153 190 E HA -0.030 4.321 4.350 0.001 0.000 0.194 190 E C 1.986 178.568 176.600 -0.029 0.000 0.988 190 E CA 1.676 58.066 56.400 -0.017 0.000 0.811 190 E CB -0.760 28.933 29.700 -0.011 0.000 0.746 190 E HN 0.649 nan 8.360 nan 0.000 0.466 191 G N -0.406 108.378 108.800 -0.026 0.000 2.625 191 G HA2 -0.116 3.844 3.960 0.001 0.000 0.214 191 G HA3 -0.116 3.844 3.960 0.001 0.000 0.214 191 G C 1.169 176.039 174.900 -0.051 0.000 1.132 191 G CA 0.448 45.527 45.100 -0.034 0.000 0.782 191 G HN 0.295 nan 8.290 nan 0.000 0.538 192 L N 0.264 121.457 121.223 -0.049 0.000 2.616 192 L HA 0.249 4.590 4.340 0.001 0.000 0.229 192 L C 0.070 176.892 176.870 -0.079 0.000 1.110 192 L CA -0.173 54.631 54.840 -0.060 0.000 0.884 192 L CB 0.794 42.831 42.059 -0.038 0.000 1.115 192 L HN -0.105 nan 8.230 nan 0.000 0.481 193 V N 0.132 120.000 119.914 -0.077 0.000 2.383 193 V HA 0.151 4.272 4.120 0.001 0.000 0.275 193 V C 0.553 176.561 176.094 -0.143 0.000 1.036 193 V CA -0.263 61.991 62.300 -0.076 0.000 0.889 193 V CB 1.412 33.215 31.823 -0.033 0.000 0.985 193 V HN 0.081 nan 8.190 nan 0.000 0.459 194 T N 4.131 118.572 114.554 -0.188 0.000 2.869 194 T HA 0.257 4.607 4.350 0.001 0.000 0.295 194 T C 0.785 175.379 174.700 -0.177 0.000 0.987 194 T CA -0.332 61.544 62.100 -0.373 0.000 1.109 194 T CB 0.487 69.040 68.868 -0.525 0.000 0.932 194 T HN 0.714 nan 8.240 nan 0.000 0.518 195 K N 3.625 123.902 120.400 -0.205 0.000 2.374 195 K HA 0.196 4.517 4.320 0.001 0.000 0.196 195 K C 1.125 177.818 176.600 0.155 0.000 1.023 195 K CA -0.099 56.195 56.287 0.011 0.000 1.103 195 K CB 0.261 32.778 32.500 0.028 0.000 0.848 195 K HN 0.610 nan 8.250 nan 0.000 0.528 196 W N -0.345 120.924 121.300 -0.052 0.000 2.425 196 W HA -0.079 4.582 4.660 0.001 0.000 0.277 196 W C 0.505 176.813 176.519 -0.351 0.000 1.231 196 W CA 0.768 57.947 57.345 -0.276 0.000 1.248 196 W CB -0.517 28.593 29.460 -0.583 0.000 1.117 196 W HN 0.132 nan 8.180 nan 0.000 0.568 197 Y N -0.553 119.989 120.300 0.403 0.000 2.636 197 Y HA 0.296 4.847 4.550 0.001 0.000 0.260 197 Y C 0.851 176.997 175.900 0.410 0.000 1.177 197 Y CA -0.585 57.745 58.100 0.382 0.000 1.209 197 Y CB -0.374 38.236 38.460 0.249 0.000 1.166 197 Y HN -0.381 nan 8.280 nan 0.000 0.531 198 R N 1.021 121.736 120.500 0.359 0.000 2.357 198 R HA 0.360 4.700 4.340 0.001 0.000 0.296 198 R C 0.484 176.684 176.300 -0.168 0.000 1.052 198 R CA -0.304 55.879 56.100 0.138 0.000 0.988 198 R CB 1.021 31.352 30.300 0.051 0.000 1.025 198 R HN 0.201 nan 8.270 nan 0.000 0.469 199 S N 2.491 117.882 115.700 -0.515 0.000 2.632 199 S HA 0.201 4.672 4.470 0.001 0.000 0.267 199 S C -1.816 172.223 174.600 -0.936 0.000 1.276 199 S CA -1.275 56.112 58.200 -1.355 0.000 0.998 199 S CB 1.303 63.929 63.200 -0.957 0.000 0.953 199 S HN 0.311 nan 8.310 nan 0.000 0.547 200 P HA -0.131 nan 4.420 nan 0.000 0.216 200 P C 1.620 178.583 177.300 -0.561 0.000 1.150 200 P CA 1.097 63.697 63.100 -0.832 0.000 0.843 200 P CB 0.005 30.851 31.700 -1.423 0.000 0.787 201 R N -0.077 120.094 120.500 -0.548 0.000 2.075 201 R HA -0.096 4.244 4.340 0.001 0.000 0.232 201 R C 2.013 178.144 176.300 -0.283 0.000 1.126 201 R CA 1.305 57.202 56.100 -0.338 0.000 0.963 201 R CB -1.757 28.373 30.300 -0.283 0.000 0.858 201 R HN 0.072 nan 8.270 nan 0.000 0.435 202 L N 0.250 121.286 121.223 -0.312 0.000 2.083 202 L HA -0.004 4.337 4.340 0.001 0.000 0.209 202 L C 1.903 178.640 176.870 -0.221 0.000 1.083 202 L CA 1.647 56.322 54.840 -0.275 0.000 0.752 202 L CB -0.425 41.486 42.059 -0.246 0.000 0.899 202 L HN 0.308 nan 8.230 nan 0.000 0.433 203 L N -1.655 119.436 121.223 -0.219 0.000 2.093 203 L HA -0.196 4.145 4.340 0.001 0.000 0.208 203 L C 2.390 179.183 176.870 -0.128 0.000 1.085 203 L CA 1.051 55.798 54.840 -0.155 0.000 0.755 203 L CB -0.440 41.526 42.059 -0.156 0.000 0.904 203 L HN 0.277 nan 8.230 nan 0.000 0.435 204 L N -1.383 119.753 121.223 -0.145 0.000 2.095 204 L HA -0.022 4.318 4.340 0.001 0.000 0.204 204 L C 0.743 177.552 176.870 -0.103 0.000 1.080 204 L CA 0.624 55.401 54.840 -0.104 0.000 0.759 204 L CB -0.042 41.960 42.059 -0.095 0.000 0.914 204 L HN 0.057 nan 8.230 nan 0.000 0.439 205 S N 0.218 115.837 115.700 -0.134 0.000 2.150 205 S HA 0.254 4.725 4.470 0.001 0.000 0.171 205 S C -1.856 172.641 174.600 -0.172 0.000 1.620 205 S CA -0.884 57.238 58.200 -0.130 0.000 1.190 205 S CB 0.921 64.046 63.200 -0.126 0.000 1.102 205 S HN 0.057 nan 8.310 nan 0.000 0.464 206 P HA -0.017 nan 4.420 nan 0.000 0.226 206 P C 0.694 177.869 177.300 -0.207 0.000 1.153 206 P CA 0.645 63.639 63.100 -0.177 0.000 0.777 206 P CB -0.094 31.545 31.700 -0.101 0.000 0.794 207 N N -0.571 118.040 118.700 -0.148 0.000 2.398 207 N HA 0.030 4.770 4.740 0.001 0.000 0.188 207 N C 0.319 175.762 175.510 -0.111 0.000 1.122 207 N CA -0.034 52.961 53.050 -0.092 0.000 0.866 207 N CB -0.532 37.930 38.487 -0.041 0.000 0.970 207 N HN 0.256 nan 8.380 nan 0.000 0.462 208 N N -0.309 118.242 118.700 -0.248 0.000 2.258 208 N HA 0.376 5.117 4.740 0.001 0.000 0.299 208 N C -1.886 173.394 175.510 -0.382 0.000 1.047 208 N CA -0.513 52.423 53.050 -0.190 0.000 0.814 208 N CB 0.933 39.348 38.487 -0.120 0.000 1.413 208 N HN 0.093 nan 8.380 nan 0.000 0.478 209 Y N 0.182 120.469 120.300 -0.021 0.000 2.429 209 Y HA 0.571 5.121 4.550 0.001 0.000 0.342 209 Y C 0.593 176.475 175.900 -0.029 0.000 1.004 209 Y CA -0.549 57.541 58.100 -0.015 0.000 1.075 209 Y CB 2.209 40.672 38.460 0.004 0.000 1.214 209 Y HN 0.517 nan 8.280 nan 0.000 0.455 210 T N -2.382 112.237 114.554 0.109 0.000 2.841 210 T HA 0.385 4.736 4.350 0.001 0.000 0.296 210 T C 0.378 175.055 174.700 -0.038 0.000 1.166 210 T CA -1.132 60.974 62.100 0.009 0.000 1.007 210 T CB 1.868 70.719 68.868 -0.027 0.000 1.253 210 T HN 0.579 nan 8.240 nan 0.000 0.511 211 K N 0.335 120.618 120.400 -0.196 0.000 2.063 211 K HA -0.037 4.283 4.320 0.001 0.000 0.208 211 K C 2.506 179.043 176.600 -0.105 0.000 1.048 211 K CA 1.454 57.453 56.287 -0.480 0.000 0.928 211 K CB -0.607 31.519 32.500 -0.623 0.000 0.713 211 K HN 0.673 nan 8.250 nan 0.000 0.442 212 A N 1.405 124.210 122.820 -0.025 0.000 1.972 212 A HA -0.134 4.186 4.320 0.001 0.000 0.219 212 A C 2.098 179.755 177.584 0.122 0.000 1.169 212 A CA 1.215 53.288 52.037 0.060 0.000 0.635 212 A CB -0.561 18.458 19.000 0.031 0.000 0.810 212 A HN 0.191 nan 8.150 nan 0.000 0.446 213 I N -0.290 120.339 120.570 0.098 0.000 2.315 213 I HA -0.214 3.957 4.170 0.001 0.000 0.248 213 I C 1.777 178.036 176.117 0.236 0.000 1.117 213 I CA 1.292 62.678 61.300 0.144 0.000 1.404 213 I CB -0.334 37.728 38.000 0.104 0.000 1.071 213 I HN 0.222 nan 8.210 nan 0.000 0.419 214 D N 0.473 121.009 120.400 0.227 0.000 2.117 214 D HA -0.151 4.490 4.640 0.001 0.000 0.198 214 D C 2.256 178.686 176.300 0.217 0.000 0.982 214 D CA 1.186 55.333 54.000 0.245 0.000 0.828 214 D CB -0.121 40.895 40.800 0.360 0.000 0.967 214 D HN 0.148 nan 8.370 nan 0.000 0.464 215 M N -0.434 119.303 119.600 0.229 0.000 2.159 215 M HA -0.148 4.332 4.480 0.001 0.000 0.263 215 M C 2.139 178.535 176.300 0.160 0.000 1.063 215 M CA 0.838 56.237 55.300 0.165 0.000 1.110 215 M CB -1.004 31.684 32.600 0.147 0.000 1.374 215 M HN 0.339 nan 8.290 nan 0.000 0.411 216 W N 1.276 122.612 121.300 0.060 0.000 2.335 216 W HA -0.208 4.453 4.660 0.001 0.000 0.311 216 W C 2.147 178.737 176.519 0.118 0.000 1.213 216 W CA 2.308 59.695 57.345 0.070 0.000 1.274 216 W CB -0.441 29.049 29.460 0.050 0.000 1.148 216 W HN 0.247 nan 8.180 nan 0.000 0.498 217 A N 1.030 124.053 122.820 0.338 0.000 1.902 217 A HA -0.085 4.236 4.320 0.001 0.000 0.217 217 A C 2.218 179.859 177.584 0.095 0.000 1.181 217 A CA 2.807 55.008 52.037 0.274 0.000 0.623 217 A CB -1.354 17.790 19.000 0.241 0.000 0.818 217 A HN 0.329 nan 8.150 nan 0.000 0.443 218 A N -0.477 122.369 122.820 0.043 0.000 1.908 218 A HA 0.086 4.406 4.320 0.001 0.000 0.218 218 A C 2.406 180.001 177.584 0.019 0.000 1.181 218 A CA 2.012 54.051 52.037 0.003 0.000 0.627 218 A CB -1.378 17.618 19.000 -0.007 0.000 0.818 218 A HN 0.737 nan 8.150 nan 0.000 0.445 219 G N -1.031 107.738 108.800 -0.052 0.000 2.418 219 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 219 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 219 G C 1.573 176.424 174.900 -0.082 0.000 1.158 219 G CA 1.266 46.313 45.100 -0.088 0.000 0.771 219 G HN 0.522 nan 8.290 nan 0.000 0.545 220 C N 0.306 119.518 119.300 -0.147 0.000 2.425 220 C HA 0.059 4.520 4.460 0.001 0.000 0.277 220 C C 2.820 177.871 174.990 0.101 0.000 1.280 220 C CA 0.404 59.389 59.018 -0.054 0.000 1.744 220 C CB -0.906 26.908 27.740 0.124 0.000 1.989 220 C HN 0.470 nan 8.230 nan 0.000 0.491 221 I N -0.351 120.306 120.570 0.146 0.000 2.353 221 I HA -0.145 4.025 4.170 0.001 0.000 0.248 221 I C 2.345 178.558 176.117 0.161 0.000 1.119 221 I CA 1.210 62.582 61.300 0.121 0.000 1.417 221 I CB -0.461 37.538 38.000 -0.002 0.000 1.078 221 I HN 0.228 nan 8.210 nan 0.000 0.421 222 F N 2.129 122.084 119.950 0.008 0.000 2.102 222 F HA -0.207 4.320 4.527 0.001 0.000 0.298 222 F C 2.473 178.282 175.800 0.015 0.000 1.105 222 F CA 1.270 59.295 58.000 0.043 0.000 1.239 222 F CB -0.695 38.351 39.000 0.077 0.000 0.991 222 F HN 0.016 nan 8.300 nan 0.000 0.474 223 A N -0.180 122.560 122.820 -0.134 0.000 1.908 223 A HA -0.269 4.051 4.320 0.001 0.000 0.218 223 A C 2.259 179.725 177.584 -0.197 0.000 1.181 223 A CA 1.892 53.766 52.037 -0.270 0.000 0.627 223 A CB -1.078 17.770 19.000 -0.255 0.000 0.818 223 A HN 0.564 nan 8.150 nan 0.000 0.445 224 E N -0.820 119.325 120.200 -0.092 0.000 2.150 224 E HA -0.142 4.209 4.350 0.001 0.000 0.193 224 E C 2.015 178.600 176.600 -0.026 0.000 0.985 224 E CA 1.023 57.394 56.400 -0.049 0.000 0.814 224 E CB -0.177 29.549 29.700 0.043 0.000 0.752 224 E HN 0.669 nan 8.360 nan 0.000 0.466 225 M N 0.047 119.649 119.600 0.003 0.000 2.132 225 M HA -0.157 4.323 4.480 0.001 0.000 0.263 225 M C 2.213 178.497 176.300 -0.026 0.000 1.065 225 M CA 1.238 56.566 55.300 0.046 0.000 1.122 225 M CB -0.117 32.584 32.600 0.168 0.000 1.365 225 M HN 0.212 nan 8.290 nan 0.000 0.411 226 L N -0.644 120.489 121.223 -0.148 0.000 2.109 226 L HA -0.147 4.194 4.340 0.001 0.000 0.207 226 L C 2.561 179.356 176.870 -0.125 0.000 1.086 226 L CA 1.621 56.352 54.840 -0.183 0.000 0.760 226 L CB -0.736 41.110 42.059 -0.356 0.000 0.910 226 L HN 0.443 nan 8.230 nan 0.000 0.437 227 T N -5.108 109.371 114.554 -0.125 0.000 3.015 227 T HA 0.246 4.597 4.350 0.001 0.000 0.250 227 T C 1.526 176.182 174.700 -0.073 0.000 1.057 227 T CA 0.450 62.488 62.100 -0.104 0.000 1.066 227 T CB 0.650 69.439 68.868 -0.132 0.000 0.959 227 T HN 0.365 nan 8.240 nan 0.000 0.488 228 G N 1.513 110.279 108.800 -0.056 0.000 2.155 228 G HA2 -0.274 3.686 3.960 0.001 0.000 0.257 228 G HA3 -0.274 3.686 3.960 0.001 0.000 0.257 228 G C -0.101 174.769 174.900 -0.051 0.000 0.983 228 G CA 0.600 45.680 45.100 -0.034 0.000 0.676 228 G HN 0.850 nan 8.290 nan 0.000 0.528 229 K N 0.450 120.798 120.400 -0.087 0.000 2.422 229 K HA 0.528 4.848 4.320 0.001 0.000 0.251 229 K C 0.059 176.554 176.600 -0.175 0.000 0.933 229 K CA -0.409 55.803 56.287 -0.126 0.000 0.798 229 K CB 1.122 33.541 32.500 -0.136 0.000 1.238 229 K HN 0.033 nan 8.250 nan 0.000 0.428 230 T N 4.378 118.782 114.554 -0.249 0.000 2.867 230 T HA -0.029 4.322 4.350 0.001 0.000 0.297 230 T C 1.352 175.812 174.700 -0.401 0.000 0.989 230 T CA -0.253 61.630 62.100 -0.362 0.000 1.159 230 T CB 0.569 69.002 68.868 -0.725 0.000 0.928 230 T HN 0.514 nan 8.240 nan 0.000 0.538 231 L N 2.875 123.847 121.223 -0.419 0.000 2.005 231 L HA 0.196 4.537 4.340 0.001 0.000 0.207 231 L C 0.064 176.497 176.870 -0.729 0.000 1.072 231 L CA 1.791 56.254 54.840 -0.629 0.000 0.744 231 L CB -0.225 41.354 42.059 -0.800 0.000 0.895 231 L HN 0.605 nan 8.230 nan 0.000 0.433 232 F N -0.183 119.641 119.950 -0.210 0.000 2.513 232 F HA 0.572 5.100 4.527 0.001 0.000 0.358 232 F C 0.298 175.898 175.800 -0.333 0.000 1.118 232 F CA -0.897 57.007 58.000 -0.161 0.000 1.037 232 F CB 0.627 39.633 39.000 0.009 0.000 1.276 232 F HN -0.052 nan 8.300 nan 0.000 0.446 233 A N 2.582 125.221 122.820 -0.302 0.000 3.173 233 A HA 0.649 4.970 4.320 0.001 0.000 0.304 233 A C 0.671 178.192 177.584 -0.105 0.000 1.318 233 A CA -0.369 51.207 52.037 -0.768 0.000 1.069 233 A CB -0.646 17.814 19.000 -0.900 0.000 1.147 233 A HN 0.755 nan 8.150 nan 0.000 0.547 234 G N -0.704 108.210 108.800 0.191 0.000 2.444 234 G HA2 0.474 4.435 3.960 0.001 0.000 0.268 234 G HA3 0.474 4.435 3.960 0.001 0.000 0.268 234 G C 0.833 175.963 174.900 0.382 0.000 1.203 234 G CA 0.196 45.447 45.100 0.252 0.000 0.835 234 G HN 0.827 nan 8.290 nan 0.000 0.543 235 A N 0.577 123.534 122.820 0.228 0.000 2.147 235 A HA 0.417 4.738 4.320 0.001 0.000 0.211 235 A C 0.909 178.544 177.584 0.085 0.000 1.160 235 A CA 0.630 52.768 52.037 0.167 0.000 0.781 235 A CB 0.031 19.106 19.000 0.125 0.000 0.842 235 A HN 0.690 nan 8.150 nan 0.000 0.475 236 H N -2.987 116.130 119.070 0.078 0.000 2.960 236 H HA 0.341 4.897 4.556 0.001 0.000 0.338 236 H C 0.240 175.593 175.328 0.042 0.000 1.261 236 H CA -0.522 55.551 56.048 0.042 0.000 1.136 236 H CB 1.104 30.883 29.762 0.028 0.000 1.875 236 H HN 0.420 nan 8.280 nan 0.000 0.550 237 E N -0.261 119.949 120.200 0.018 0.000 2.106 237 E HA -0.134 4.217 4.350 0.001 0.000 0.192 237 E C 1.981 178.580 176.600 -0.001 0.000 0.984 237 E CA 1.207 57.610 56.400 0.004 0.000 0.806 237 E CB 0.083 29.773 29.700 -0.016 0.000 0.750 237 E HN 0.256 nan 8.360 nan 0.000 0.458 238 L N 1.616 122.839 121.223 0.002 0.000 2.027 238 L HA -0.175 4.166 4.340 0.001 0.000 0.206 238 L C 2.264 179.138 176.870 0.006 0.000 1.074 238 L CA 1.850 56.690 54.840 -0.001 0.000 0.745 238 L CB -0.310 41.749 42.059 0.000 0.000 0.898 238 L HN 0.057 nan 8.230 nan 0.000 0.433 239 E N -1.044 119.169 120.200 0.022 0.000 2.085 239 E HA -0.332 4.018 4.350 0.001 0.000 0.194 239 E C 2.163 178.784 176.600 0.036 0.000 0.994 239 E CA 1.400 57.819 56.400 0.033 0.000 0.801 239 E CB -0.072 29.659 29.700 0.052 0.000 0.743 239 E HN 0.574 nan 8.360 nan 0.000 0.453 240 Q N 0.383 120.212 119.800 0.049 0.000 2.077 240 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 240 Q C 2.053 178.034 176.000 -0.032 0.000 0.989 240 Q CA 2.178 58.010 55.803 0.048 0.000 0.853 240 Q CB -0.360 28.420 28.738 0.070 0.000 0.907 240 Q HN 0.284 nan 8.270 nan 0.000 0.418 241 M N 0.155 119.731 119.600 -0.040 0.000 2.080 241 M HA -0.203 4.277 4.480 0.001 0.000 0.260 241 M C 1.837 178.112 176.300 -0.043 0.000 1.068 241 M CA 1.876 57.145 55.300 -0.053 0.000 1.109 241 M CB -0.386 32.199 32.600 -0.026 0.000 1.342 241 M HN 0.304 nan 8.290 nan 0.000 0.405 242 Q N -0.409 119.376 119.800 -0.024 0.000 2.077 242 Q HA -0.216 4.124 4.340 0.001 0.000 0.206 242 Q C 2.184 178.165 176.000 -0.031 0.000 0.989 242 Q CA 2.044 57.836 55.803 -0.019 0.000 0.853 242 Q CB -0.497 28.239 28.738 -0.002 0.000 0.907 242 Q HN 0.529 nan 8.270 nan 0.000 0.418 243 L N 0.156 121.358 121.223 -0.034 0.000 2.046 243 L HA -0.216 4.125 4.340 0.001 0.000 0.208 243 L C 2.345 179.089 176.870 -0.209 0.000 1.077 243 L CA 0.979 55.808 54.840 -0.018 0.000 0.747 243 L CB -0.362 41.747 42.059 0.084 0.000 0.896 243 L HN 0.265 nan 8.230 nan 0.000 0.432 244 I N -0.386 119.904 120.570 -0.466 0.000 2.226 244 I HA -0.327 3.844 4.170 0.001 0.000 0.245 244 I C 2.333 178.343 176.117 -0.179 0.000 1.100 244 I CA 1.378 62.267 61.300 -0.685 0.000 1.374 244 I CB -0.207 37.537 38.000 -0.425 0.000 1.057 244 I HN 0.221 nan 8.210 nan 0.000 0.413 245 L N 0.256 121.441 121.223 -0.064 0.000 2.275 245 L HA -0.149 4.191 4.340 0.001 0.000 0.215 245 L C 2.516 179.375 176.870 -0.019 0.000 1.119 245 L CA 0.789 55.614 54.840 -0.025 0.000 0.790 245 L CB -0.454 41.581 42.059 -0.040 0.000 0.919 245 L HN 0.135 nan 8.230 nan 0.000 0.443 246 E N -1.080 119.118 120.200 -0.003 0.000 2.347 246 E HA -0.085 4.265 4.350 0.001 0.000 0.196 246 E C 1.949 178.587 176.600 0.064 0.000 1.008 246 E CA 0.955 57.372 56.400 0.029 0.000 0.852 246 E CB 0.228 29.956 29.700 0.046 0.000 0.783 246 E HN 0.542 nan 8.360 nan 0.000 0.505 247 S N -1.170 114.589 115.700 0.100 0.000 2.663 247 S HA 0.292 4.763 4.470 0.001 0.000 0.247 247 S C 0.340 175.035 174.600 0.159 0.000 1.074 247 S CA -0.326 57.973 58.200 0.167 0.000 0.955 247 S CB 0.719 64.132 63.200 0.356 0.000 0.901 247 S HN 0.197 nan 8.310 nan 0.000 0.505 248 I N 4.049 124.712 120.570 0.154 0.000 2.406 248 I HA 0.426 4.597 4.170 0.001 0.000 0.290 248 I C -2.752 173.430 176.117 0.109 0.000 0.999 248 I CA -2.860 58.559 61.300 0.198 0.000 1.124 248 I CB 1.206 39.421 38.000 0.357 0.000 1.289 248 I HN -0.064 nan 8.210 nan 0.000 0.441 249 P HA 0.180 nan 4.420 nan 0.000 0.278 249 P C -0.492 176.760 177.300 -0.080 0.000 1.238 249 P CA -0.283 62.805 63.100 -0.020 0.000 0.794 249 P CB 1.224 32.918 31.700 -0.010 0.000 0.955 250 V N 4.098 123.871 119.914 -0.235 0.000 2.304 250 V HA 0.053 4.174 4.120 0.001 0.000 0.262 250 V C 1.658 177.645 176.094 -0.177 0.000 1.061 250 V CA -0.151 61.938 62.300 -0.352 0.000 0.872 250 V CB 0.599 32.068 31.823 -0.590 0.000 1.077 250 V HN 0.517 nan 8.190 nan 0.000 0.480 251 V N 0.976 120.810 119.914 -0.133 0.000 3.307 251 V HA 0.244 4.365 4.120 0.001 0.000 0.253 251 V C 0.851 176.786 176.094 -0.264 0.000 1.149 251 V CA 0.606 62.785 62.300 -0.201 0.000 1.112 251 V CB -0.404 31.270 31.823 -0.249 0.000 0.777 251 V HN 0.740 nan 8.190 nan 0.000 0.464 252 H N 1.102 120.173 119.070 0.002 0.000 2.489 252 H HA 0.406 4.963 4.556 0.001 0.000 0.322 252 H C 0.943 176.263 175.328 -0.013 0.000 1.091 252 H CA 0.294 56.346 56.048 0.007 0.000 1.291 252 H CB 2.197 31.978 29.762 0.032 0.000 1.436 252 H HN 0.293 nan 8.280 nan 0.000 0.480 253 E N 2.815 123.076 120.200 0.102 0.000 2.110 253 E HA -0.183 4.168 4.350 0.001 0.000 0.193 253 E C 1.684 178.310 176.600 0.044 0.000 0.988 253 E CA 1.480 57.905 56.400 0.043 0.000 0.804 253 E CB 0.201 29.919 29.700 0.030 0.000 0.745 253 E HN 0.728 nan 8.360 nan 0.000 0.458 254 E N 0.545 120.783 120.200 0.064 0.000 2.118 254 E HA -0.234 4.117 4.350 0.001 0.000 0.195 254 E C 1.276 177.903 176.600 0.045 0.000 0.992 254 E CA 1.464 57.887 56.400 0.038 0.000 0.804 254 E CB -0.444 29.266 29.700 0.017 0.000 0.741 254 E HN 0.385 nan 8.360 nan 0.000 0.458 255 D N 0.766 121.216 120.400 0.083 0.000 2.117 255 D HA -0.104 4.537 4.640 0.001 0.000 0.198 255 D C 2.133 178.446 176.300 0.021 0.000 0.982 255 D CA 1.112 55.172 54.000 0.099 0.000 0.828 255 D CB -0.366 40.551 40.800 0.196 0.000 0.967 255 D HN 0.051 nan 8.370 nan 0.000 0.464 256 R N 0.673 121.159 120.500 -0.023 0.000 2.081 256 R HA -0.130 4.211 4.340 0.001 0.000 0.235 256 R C 2.593 178.871 176.300 -0.036 0.000 1.131 256 R CA 1.410 57.470 56.100 -0.067 0.000 0.960 256 R CB -1.034 29.225 30.300 -0.068 0.000 0.856 256 R HN 0.302 nan 8.270 nan 0.000 0.436 257 Q N -0.856 118.936 119.800 -0.013 0.000 2.170 257 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 257 Q C 2.347 178.344 176.000 -0.005 0.000 0.976 257 Q CA 1.744 57.541 55.803 -0.009 0.000 0.858 257 Q CB -0.778 27.959 28.738 -0.002 0.000 0.907 257 Q HN 0.871 nan 8.270 nan 0.000 0.433 258 E N 0.218 120.421 120.200 0.005 0.000 2.072 258 E HA -0.077 4.274 4.350 0.001 0.000 0.191 258 E C 2.023 178.627 176.600 0.007 0.000 0.985 258 E CA 1.115 57.521 56.400 0.009 0.000 0.801 258 E CB -0.422 29.293 29.700 0.025 0.000 0.750 258 E HN 0.703 nan 8.360 nan 0.000 0.452 259 L N -0.179 121.047 121.223 0.005 0.000 2.056 259 L HA 0.005 4.345 4.340 0.001 0.000 0.207 259 L C 2.911 179.770 176.870 -0.017 0.000 1.078 259 L CA 1.286 56.123 54.840 -0.004 0.000 0.749 259 L CB -0.414 41.624 42.059 -0.034 0.000 0.901 259 L HN 0.254 nan 8.230 nan 0.000 0.433 260 L N -0.774 120.435 121.223 -0.024 0.000 2.187 260 L HA -0.219 4.121 4.340 0.001 0.000 0.213 260 L C 2.754 179.615 176.870 -0.016 0.000 1.100 260 L CA 1.277 56.103 54.840 -0.023 0.000 0.765 260 L CB -0.304 41.740 42.059 -0.024 0.000 0.904 260 L HN 0.289 nan 8.230 nan 0.000 0.437 261 S N -1.357 114.335 115.700 -0.012 0.000 2.421 261 S HA -0.047 4.423 4.470 0.001 0.000 0.224 261 S C 1.779 176.373 174.600 -0.010 0.000 1.035 261 S CA 0.720 58.914 58.200 -0.011 0.000 0.953 261 S CB 0.138 63.333 63.200 -0.009 0.000 0.810 261 S HN 0.149 nan 8.310 nan 0.000 0.497 262 V N 1.416 121.324 119.914 -0.010 0.000 2.500 262 V HA 0.319 4.440 4.120 0.001 0.000 0.243 262 V C 0.768 176.856 176.094 -0.011 0.000 1.039 262 V CA 0.797 63.091 62.300 -0.010 0.000 1.053 262 V CB -0.039 31.778 31.823 -0.010 0.000 0.695 262 V HN 0.479 nan 8.190 nan 0.000 0.463 263 I N 1.360 121.924 120.570 -0.010 0.000 2.956 263 I HA 0.236 4.406 4.170 0.001 0.000 0.311 263 I C -1.693 174.415 176.117 -0.015 0.000 1.436 263 I CA -1.455 59.838 61.300 -0.012 0.000 0.872 263 I CB 0.633 38.627 38.000 -0.010 0.000 2.099 263 I HN 0.218 nan 8.210 nan 0.000 0.624 264 P HA -0.096 nan 4.420 nan 0.000 0.216 264 P C 1.065 178.355 177.300 -0.017 0.000 1.150 264 P CA 1.469 64.558 63.100 -0.017 0.000 0.843 264 P CB 0.456 32.147 31.700 -0.015 0.000 0.787 272 T N 0.687 115.195 114.554 -0.077 0.000 3.129 272 T HA 0.262 4.613 4.350 0.001 0.000 0.251 272 T C 0.651 175.325 174.700 -0.042 0.000 1.117 272 T CA 1.806 63.866 62.100 -0.066 0.000 1.034 272 T CB 0.025 68.858 68.868 -0.059 0.000 0.968 272 T HN 0.825 nan 8.240 nan 0.000 0.526 273 E N 2.554 122.732 120.200 -0.037 0.000 2.873 273 E HA 0.490 4.841 4.350 0.001 0.000 0.232 273 E C -2.701 173.889 176.600 -0.017 0.000 1.123 273 E CA -1.836 54.551 56.400 -0.021 0.000 0.809 273 E CB 0.148 29.837 29.700 -0.018 0.000 1.366 273 E HN 0.457 nan 8.360 nan 0.000 0.400 274 P HA 0.233 nan 4.420 nan 0.000 0.269 274 P C 0.986 178.292 177.300 0.009 0.000 1.209 274 P CA 0.641 63.743 63.100 0.002 0.000 0.776 274 P CB 0.789 32.504 31.700 0.024 0.000 0.876 275 H N 1.936 121.012 119.070 0.010 0.000 2.423 275 H HA 0.011 4.568 4.556 0.001 0.000 0.297 275 H C 1.093 176.431 175.328 0.017 0.000 1.075 275 H CA 1.698 57.751 56.048 0.010 0.000 1.342 275 H CB -0.024 29.742 29.762 0.007 0.000 1.395 275 H HN 0.410 nan 8.280 nan 0.000 0.530 276 K N 1.162 121.581 120.400 0.032 0.000 2.762 276 K HA 0.244 4.565 4.320 0.001 0.000 0.180 276 K C -3.058 173.576 176.600 0.056 0.000 1.067 276 K CA -2.185 54.125 56.287 0.038 0.000 0.973 276 K CB 1.403 33.930 32.500 0.045 0.000 1.290 276 K HN 0.311 nan 8.250 nan 0.000 0.604 277 P HA -0.071 nan 4.420 nan 0.000 0.270 277 P C 1.065 178.387 177.300 0.036 0.000 1.227 277 P CA -0.076 63.053 63.100 0.048 0.000 0.788 277 P CB 0.891 32.608 31.700 0.028 0.000 0.926 278 L N 0.320 121.566 121.223 0.039 0.000 2.051 278 L HA -0.254 4.087 4.340 0.001 0.000 0.214 278 L C 2.715 179.564 176.870 -0.035 0.000 1.076 278 L CA 2.483 57.319 54.840 -0.007 0.000 0.758 278 L CB -1.174 40.877 42.059 -0.013 0.000 0.890 278 L HN 0.521 nan 8.230 nan 0.000 0.433 279 T N -1.077 113.465 114.554 -0.019 0.000 2.699 279 T HA -0.312 4.039 4.350 0.001 0.000 0.268 279 T C 2.030 176.711 174.700 -0.032 0.000 1.036 279 T CA 2.307 64.391 62.100 -0.026 0.000 1.147 279 T CB -0.033 68.828 68.868 -0.013 0.000 0.862 279 T HN 0.555 nan 8.240 nan 0.000 0.446 280 Q N 0.374 120.160 119.800 -0.023 0.000 2.172 280 Q HA 0.235 4.575 4.340 0.001 0.000 0.200 280 Q C 2.369 178.345 176.000 -0.041 0.000 0.964 280 Q CA 1.357 57.146 55.803 -0.025 0.000 0.855 280 Q CB -0.857 27.875 28.738 -0.011 0.000 0.918 280 Q HN 0.761 nan 8.270 nan 0.000 0.444 281 L N -0.445 120.746 121.223 -0.053 0.000 2.478 281 L HA 0.076 4.416 4.340 0.001 0.000 0.223 281 L C 0.081 176.884 176.870 -0.112 0.000 1.140 281 L CA 0.102 54.888 54.840 -0.089 0.000 0.842 281 L CB 0.308 42.294 42.059 -0.121 0.000 0.953 281 L HN 0.255 nan 8.230 nan 0.000 0.452 282 L N 1.127 122.291 121.223 -0.098 0.000 2.784 282 L HA 0.343 4.683 4.340 0.001 0.000 0.241 282 L C -2.177 174.646 176.870 -0.079 0.000 1.352 282 L CA -2.139 52.636 54.840 -0.108 0.000 0.911 282 L CB -0.120 41.863 42.059 -0.126 0.000 1.227 282 L HN -0.146 nan 8.230 nan 0.000 0.501 283 P HA 0.234 nan 4.420 nan 0.000 0.271 283 P C 0.980 178.251 177.300 -0.049 0.000 1.216 283 P CA 0.582 63.652 63.100 -0.050 0.000 0.771 283 P CB 1.275 32.948 31.700 -0.044 0.000 0.864 284 G N 2.392 111.168 108.800 -0.039 0.000 2.184 284 G HA2 -0.215 3.746 3.960 0.001 0.000 0.264 284 G HA3 -0.215 3.746 3.960 0.001 0.000 0.264 284 G C 0.190 175.068 174.900 -0.037 0.000 0.975 284 G CA -0.282 44.798 45.100 -0.034 0.000 0.642 284 G HN 0.479 nan 8.290 nan 0.000 0.536 285 I N 2.264 122.805 120.570 -0.049 0.000 2.472 285 I HA 0.375 4.545 4.170 0.001 0.000 0.290 285 I C 1.521 177.621 176.117 -0.028 0.000 1.016 285 I CA -0.600 60.669 61.300 -0.051 0.000 1.348 285 I CB 0.886 38.830 38.000 -0.093 0.000 1.417 285 I HN 0.486 nan 8.210 nan 0.000 0.521 286 S N 5.102 120.800 115.700 -0.003 0.000 2.558 286 S HA 0.053 4.524 4.470 0.001 0.000 0.291 286 S C 1.565 176.168 174.600 0.005 0.000 1.306 286 S CA 0.235 58.446 58.200 0.019 0.000 1.056 286 S CB 0.448 63.687 63.200 0.066 0.000 0.836 286 S HN 0.783 nan 8.310 nan 0.000 0.504 287 R N 2.048 122.554 120.500 0.009 0.000 2.105 287 R HA -0.010 4.330 4.340 0.001 0.000 0.239 287 R C 2.671 178.966 176.300 -0.007 0.000 1.135 287 R CA 2.576 58.677 56.100 0.003 0.000 0.967 287 R CB -2.360 27.949 30.300 0.014 0.000 0.861 287 R HN 1.084 nan 8.270 nan 0.000 0.442 288 E N 0.397 120.600 120.200 0.004 0.000 2.118 288 E HA 0.053 4.403 4.350 0.001 0.000 0.195 288 E C 2.527 178.925 176.600 -0.337 0.000 0.992 288 E CA 1.921 58.291 56.400 -0.051 0.000 0.804 288 E CB -0.868 28.897 29.700 0.109 0.000 0.741 288 E HN 0.933 nan 8.360 nan 0.000 0.458 289 A N 0.256 122.934 122.820 -0.237 0.000 1.873 289 A HA 0.045 4.366 4.320 0.001 0.000 0.215 289 A C 2.748 180.316 177.584 -0.027 0.000 1.186 289 A CA 1.895 53.827 52.037 -0.175 0.000 0.616 289 A CB -0.515 18.500 19.000 0.025 0.000 0.823 289 A HN 0.499 nan 8.150 nan 0.000 0.442 290 V N 0.800 120.685 119.914 -0.048 0.000 2.307 290 V HA -0.255 3.866 4.120 0.001 0.000 0.245 290 V C 2.372 178.456 176.094 -0.017 0.000 1.045 290 V CA 2.453 64.731 62.300 -0.037 0.000 1.024 290 V CB -0.978 30.820 31.823 -0.041 0.000 0.651 290 V HN 0.766 nan 8.190 nan 0.000 0.449 291 D N -0.163 120.231 120.400 -0.010 0.000 2.123 291 D HA -0.277 4.364 4.640 0.001 0.000 0.196 291 D C 1.935 178.248 176.300 0.021 0.000 0.992 291 D CA 1.618 55.630 54.000 0.021 0.000 0.833 291 D CB -0.253 40.578 40.800 0.052 0.000 0.954 291 D HN 0.359 nan 8.370 nan 0.000 0.455 292 F N 0.263 120.079 119.950 -0.224 0.000 2.102 292 F HA -0.074 4.454 4.527 0.001 0.000 0.298 292 F C 1.968 177.676 175.800 -0.153 0.000 1.105 292 F CA 0.937 58.733 58.000 -0.339 0.000 1.239 292 F CB -0.645 37.997 39.000 -0.596 0.000 0.991 292 F HN 0.086 nan 8.300 nan 0.000 0.474 293 L N 1.026 122.195 121.223 -0.090 0.000 2.046 293 L HA -0.184 4.157 4.340 0.001 0.000 0.208 293 L C 2.193 178.967 176.870 -0.161 0.000 1.077 293 L CA 1.879 56.646 54.840 -0.123 0.000 0.747 293 L CB -1.129 40.944 42.059 0.023 0.000 0.896 293 L HN 0.235 nan 8.230 nan 0.000 0.432 294 E N -1.069 119.078 120.200 -0.090 0.000 2.267 294 E HA -0.260 4.090 4.350 0.001 0.000 0.197 294 E C 1.881 178.455 176.600 -0.044 0.000 0.998 294 E CA 1.082 57.456 56.400 -0.044 0.000 0.830 294 E CB -0.040 29.656 29.700 -0.006 0.000 0.751 294 E HN 0.671 nan 8.360 nan 0.000 0.491 295 Q N -0.586 119.150 119.800 -0.107 0.000 2.408 295 Q HA 0.102 4.442 4.340 0.001 0.000 0.205 295 Q C 1.783 177.712 176.000 -0.120 0.000 0.919 295 Q CA 0.245 56.000 55.803 -0.080 0.000 0.932 295 Q CB 0.570 29.271 28.738 -0.062 0.000 1.058 295 Q HN 0.346 nan 8.270 nan 0.000 0.517 296 I N -0.143 120.301 120.570 -0.210 0.000 2.810 296 I HA -0.050 4.121 4.170 0.001 0.000 0.262 296 I C 0.833 176.897 176.117 -0.089 0.000 1.131 296 I CA 0.491 61.686 61.300 -0.175 0.000 1.453 296 I CB 0.403 38.227 38.000 -0.294 0.000 1.161 296 I HN 0.075 nan 8.210 nan 0.000 0.444 297 L N 3.137 124.269 121.223 -0.153 0.000 2.648 297 L HA 0.150 4.491 4.340 0.001 0.000 0.238 297 L C 0.325 177.290 176.870 0.158 0.000 1.316 297 L CA -0.323 54.398 54.840 -0.198 0.000 1.241 297 L CB -0.863 40.966 42.059 -0.383 0.000 1.499 297 L HN 0.280 nan 8.230 nan 0.000 0.411 298 T N -4.351 110.359 114.554 0.260 0.000 2.909 298 T HA 0.179 4.529 4.350 0.001 0.000 0.286 298 T C 0.803 175.752 174.700 0.414 0.000 1.002 298 T CA -0.570 61.705 62.100 0.291 0.000 1.074 298 T CB 1.666 70.657 68.868 0.204 0.000 0.984 298 T HN 0.175 nan 8.240 nan 0.000 0.495 299 F N 2.069 122.149 119.950 0.216 0.000 2.186 299 F HA 0.095 4.623 4.527 0.001 0.000 0.299 299 F C 1.590 177.428 175.800 0.063 0.000 1.090 299 F CA 1.094 59.167 58.000 0.122 0.000 1.307 299 F CB -0.028 39.008 39.000 0.060 0.000 1.019 299 F HN 0.652 nan 8.300 nan 0.000 0.489 300 S N 0.846 116.708 115.700 0.271 0.000 2.525 300 S HA 0.257 4.728 4.470 0.001 0.000 0.278 300 S C -1.417 173.238 174.600 0.092 0.000 1.234 300 S CA -1.611 56.684 58.200 0.158 0.000 1.058 300 S CB 1.117 64.471 63.200 0.257 0.000 0.983 300 S HN -0.016 nan 8.310 nan 0.000 0.495 301 P HA -0.066 nan 4.420 nan 0.000 0.223 301 P C 1.409 178.734 177.300 0.041 0.000 1.151 301 P CA 0.790 63.908 63.100 0.030 0.000 0.787 301 P CB -0.001 31.689 31.700 -0.017 0.000 0.788 302 M N 0.046 119.663 119.600 0.027 0.000 2.213 302 M HA -0.094 4.387 4.480 0.001 0.000 0.263 302 M C 1.015 177.356 176.300 0.069 0.000 1.062 302 M CA 1.431 56.741 55.300 0.017 0.000 1.105 302 M CB -1.586 30.979 32.600 -0.058 0.000 1.385 302 M HN -0.053 nan 8.290 nan 0.000 0.417 303 D N -0.180 120.295 120.400 0.125 0.000 2.349 303 D HA 0.036 4.677 4.640 0.001 0.000 0.215 303 D C 0.949 177.315 176.300 0.111 0.000 1.016 303 D CA 0.248 54.338 54.000 0.149 0.000 0.870 303 D CB 0.177 41.099 40.800 0.204 0.000 0.917 303 D HN 0.280 nan 8.370 nan 0.000 0.524 304 R N 0.912 121.471 120.500 0.099 0.000 2.410 304 R HA 0.299 4.639 4.340 0.001 0.000 0.288 304 R C 0.041 176.380 176.300 0.066 0.000 1.051 304 R CA -0.544 55.608 56.100 0.086 0.000 1.021 304 R CB 0.726 31.091 30.300 0.108 0.000 1.032 304 R HN -0.067 nan 8.270 nan 0.000 0.481 305 L N 3.557 124.805 121.223 0.041 0.000 2.485 305 L HA 0.057 4.398 4.340 0.001 0.000 0.275 305 L C 1.000 177.906 176.870 0.060 0.000 1.207 305 L CA 0.082 54.951 54.840 0.048 0.000 0.855 305 L CB 0.604 42.672 42.059 0.015 0.000 1.114 305 L HN 0.818 nan 8.230 nan 0.000 0.485 306 T N -0.401 114.201 114.554 0.080 0.000 2.816 306 T HA 0.370 4.720 4.350 0.001 0.000 0.282 306 T C 1.174 175.939 174.700 0.108 0.000 0.993 306 T CA -0.231 61.929 62.100 0.099 0.000 0.994 306 T CB 1.496 70.421 68.868 0.095 0.000 1.025 306 T HN 0.630 nan 8.240 nan 0.000 0.529 307 A N 0.106 123.006 122.820 0.133 0.000 1.883 307 A HA -0.081 4.240 4.320 0.001 0.000 0.217 307 A C 2.490 180.128 177.584 0.091 0.000 1.186 307 A CA 2.091 54.183 52.037 0.092 0.000 0.624 307 A CB -1.500 17.528 19.000 0.047 0.000 0.822 307 A HN 0.938 nan 8.150 nan 0.000 0.444 308 E N 0.003 120.261 120.200 0.096 0.000 2.058 308 E HA -0.249 4.102 4.350 0.001 0.000 0.194 308 E C 1.939 178.610 176.600 0.118 0.000 0.997 308 E CA 1.871 58.328 56.400 0.095 0.000 0.801 308 E CB -0.509 29.243 29.700 0.086 0.000 0.746 308 E HN 0.820 nan 8.360 nan 0.000 0.450 309 E N -0.376 119.898 120.200 0.123 0.000 2.106 309 E HA -0.075 4.276 4.350 0.001 0.000 0.192 309 E C 2.284 179.014 176.600 0.216 0.000 0.984 309 E CA 0.904 57.392 56.400 0.148 0.000 0.806 309 E CB -0.303 29.474 29.700 0.128 0.000 0.750 309 E HN 0.510 nan 8.360 nan 0.000 0.458 310 A N 1.075 124.022 122.820 0.212 0.000 1.933 310 A HA -0.136 4.185 4.320 0.001 0.000 0.218 310 A C 2.141 179.955 177.584 0.383 0.000 1.175 310 A CA 0.975 53.206 52.037 0.324 0.000 0.628 310 A CB -0.509 18.625 19.000 0.224 0.000 0.814 310 A HN 0.142 nan 8.150 nan 0.000 0.444 311 L N 0.259 121.631 121.223 0.249 0.000 2.217 311 L HA -0.103 4.238 4.340 0.001 0.000 0.211 311 L C 2.646 179.665 176.870 0.247 0.000 1.107 311 L CA 1.385 56.364 54.840 0.233 0.000 0.783 311 L CB -0.227 41.916 42.059 0.142 0.000 0.919 311 L HN 0.596 nan 8.230 nan 0.000 0.442 312 S N -2.438 113.396 115.700 0.223 0.000 2.548 312 S HA -0.057 4.414 4.470 0.001 0.000 0.215 312 S C 0.963 175.683 174.600 0.199 0.000 0.976 312 S CA -0.375 57.934 58.200 0.181 0.000 0.908 312 S CB -0.394 62.887 63.200 0.136 0.000 0.781 312 S HN 0.352 nan 8.310 nan 0.000 0.519 313 H N 3.174 122.354 119.070 0.184 0.000 2.897 313 H HA 0.154 4.711 4.556 0.001 0.000 0.347 313 H C -1.826 173.590 175.328 0.145 0.000 1.068 313 H CA -0.864 55.306 56.048 0.203 0.000 1.426 313 H CB 1.204 31.181 29.762 0.358 0.000 1.410 313 H HN 0.059 nan 8.280 nan 0.000 0.597 314 P HA -0.210 nan 4.420 nan 0.000 0.216 314 P C 1.198 178.617 177.300 0.198 0.000 1.150 314 P CA 1.310 64.477 63.100 0.111 0.000 0.843 314 P CB -0.234 31.486 31.700 0.034 0.000 0.787 315 Y N -0.843 119.611 120.300 0.256 0.000 2.384 315 Y HA -0.147 4.403 4.550 0.001 0.000 0.289 315 Y C 1.978 177.811 175.900 -0.111 0.000 1.152 315 Y CA 1.498 59.591 58.100 -0.012 0.000 1.258 315 Y CB -0.285 38.027 38.460 -0.247 0.000 0.979 315 Y HN -0.112 nan 8.280 nan 0.000 0.549 316 M N -1.723 117.866 119.600 -0.020 0.000 2.538 316 M HA 0.040 4.520 4.480 0.001 0.000 0.259 316 M C 2.184 178.565 176.300 0.135 0.000 1.217 316 M CA 1.014 56.346 55.300 0.052 0.000 1.131 316 M CB -0.568 32.124 32.600 0.153 0.000 1.382 316 M HN 0.316 nan 8.290 nan 0.000 0.520 317 S N 0.812 116.566 115.700 0.090 0.000 2.469 317 S HA -0.099 4.371 4.470 0.001 0.000 0.238 317 S C 1.771 176.339 174.600 -0.052 0.000 0.998 317 S CA 0.616 58.858 58.200 0.070 0.000 0.957 317 S CB -0.846 62.393 63.200 0.065 0.000 0.764 317 S HN 0.338 nan 8.310 nan 0.000 0.514 318 I N 1.255 121.717 120.570 -0.180 0.000 2.423 318 I HA -0.114 4.057 4.170 0.001 0.000 0.254 318 I C 1.506 177.344 176.117 -0.465 0.000 1.151 318 I CA 1.130 62.221 61.300 -0.348 0.000 1.421 318 I CB -0.450 37.248 38.000 -0.503 0.000 1.079 318 I HN 0.289 nan 8.210 nan 0.000 0.431 319 Y N -0.238 119.790 120.300 -0.453 0.000 2.546 319 Y HA 0.164 4.714 4.550 0.001 0.000 0.287 319 Y C 1.769 177.402 175.900 -0.446 0.000 1.158 319 Y CA -0.044 57.655 58.100 -0.668 0.000 1.307 319 Y CB -0.556 37.019 38.460 -1.476 0.000 1.036 319 Y HN 0.010 nan 8.280 nan 0.000 0.532 320 S N 0.000 115.650 115.700 -0.083 0.000 2.498 320 S HA 0.000 4.471 4.470 0.001 0.000 0.327 320 S CA 0.000 58.257 58.200 0.095 0.000 1.107 320 S CB 0.000 63.292 63.200 0.154 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517