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 1iyo_1_A DATA FIRST_RESID 28 DATA SEQUENCE SVQQQLEALE KSSGGRLGVA LINTADNSQI XLYRADERFA MCSTSKVMAA DATA SEQUENCE AAVLKQSESD KHLLNQRVEI KKSDLVNYNP IAEKHVNGTM TLAELGAAAL DATA SEQUENCE QYSDNTAMNK LIAHLGGPDK VTAFARSLGD ETFRLDRTAP TLNTAIPGDP DATA SEQUENCE RDTTTPLAMA QTLKNLTLGK ALAETQRAQL VTWLKGNTTG SASIRAGLPK DATA SEQUENCE SWVVGDKTGS GXDYGTTNDI AVIWPXENHA PLVLVTYFTQ PEQKAERRRD DATA SEQUENCE ILAAAAKIVT HGF 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.614 174.600 0.023 0.000 1.055 28 S CA 0.000 58.215 58.200 0.025 0.000 1.107 28 S CB 0.000 63.220 63.200 0.033 0.000 0.593 29 V N 1.712 121.649 119.914 0.039 0.000 2.287 29 V HA -0.188 3.933 4.120 0.001 0.000 0.248 29 V C 2.780 178.889 176.094 0.025 0.000 1.053 29 V CA 2.213 64.535 62.300 0.036 0.000 1.027 29 V CB -0.956 30.909 31.823 0.069 0.000 0.646 29 V HN 0.839 nan 8.190 nan 0.000 0.447 30 Q N -0.201 119.633 119.800 0.058 0.000 2.084 30 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 30 Q C 2.295 178.337 176.000 0.071 0.000 0.978 30 Q CA 1.794 57.656 55.803 0.098 0.000 0.844 30 Q CB -0.366 28.445 28.738 0.122 0.000 0.898 30 Q HN 0.726 nan 8.270 nan 0.000 0.426 31 Q N 0.114 119.941 119.800 0.046 0.000 2.167 31 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 31 Q C 2.119 178.114 176.000 -0.009 0.000 0.970 31 Q CA 0.848 56.670 55.803 0.032 0.000 0.855 31 Q CB -0.003 28.750 28.738 0.025 0.000 0.911 31 Q HN 0.452 nan 8.270 nan 0.000 0.438 32 Q N 0.359 120.140 119.800 -0.031 0.000 2.079 32 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 32 Q C 2.134 178.063 176.000 -0.119 0.000 0.974 32 Q CA 0.967 56.733 55.803 -0.063 0.000 0.840 32 Q CB 0.021 28.722 28.738 -0.061 0.000 0.898 32 Q HN 0.377 nan 8.270 nan 0.000 0.430 33 L N 0.470 121.582 121.223 -0.184 0.000 2.056 33 L HA -0.197 4.143 4.340 0.001 0.000 0.207 33 L C 2.127 178.715 176.870 -0.471 0.000 1.078 33 L CA 1.195 55.793 54.840 -0.405 0.000 0.749 33 L CB -0.370 41.314 42.059 -0.625 0.000 0.901 33 L HN 0.259 nan 8.230 nan 0.000 0.433 34 E N 0.257 120.311 120.200 -0.244 0.000 2.077 34 E HA -0.212 4.139 4.350 0.001 0.000 0.193 34 E C 2.313 178.913 176.600 -0.000 0.000 0.989 34 E CA 1.159 57.561 56.400 0.004 0.000 0.800 34 E CB -0.178 29.616 29.700 0.158 0.000 0.746 34 E HN 0.501 nan 8.360 nan 0.000 0.452 35 A N 1.249 124.052 122.820 -0.029 0.000 1.898 35 A HA -0.154 4.166 4.320 0.001 0.000 0.216 35 A C 2.173 179.738 177.584 -0.032 0.000 1.181 35 A CA 0.966 52.993 52.037 -0.018 0.000 0.620 35 A CB -0.490 18.495 19.000 -0.025 0.000 0.819 35 A HN 0.220 nan 8.150 nan 0.000 0.442 36 L N 0.142 121.319 121.223 -0.077 0.000 2.017 36 L HA -0.152 4.188 4.340 0.001 0.000 0.208 36 L C 2.291 179.136 176.870 -0.041 0.000 1.073 36 L CA 2.724 57.514 54.840 -0.085 0.000 0.745 36 L CB -0.616 41.360 42.059 -0.139 0.000 0.894 36 L HN 0.607 nan 8.230 nan 0.000 0.432 37 E N -0.606 119.580 120.200 -0.022 0.000 2.077 37 E HA -0.315 4.035 4.350 0.001 0.000 0.193 37 E C 2.175 178.854 176.600 0.132 0.000 0.989 37 E CA 1.220 57.686 56.400 0.111 0.000 0.800 37 E CB -0.066 29.747 29.700 0.189 0.000 0.746 37 E HN 0.318 nan 8.360 nan 0.000 0.452 38 K N 0.777 121.232 120.400 0.091 0.000 2.063 38 K HA -0.137 4.183 4.320 0.001 0.000 0.208 38 K C 2.032 178.674 176.600 0.070 0.000 1.048 38 K CA 2.131 58.468 56.287 0.082 0.000 0.928 38 K CB -0.408 32.128 32.500 0.061 0.000 0.713 38 K HN 0.192 nan 8.250 nan 0.000 0.442 39 S N -0.919 114.811 115.700 0.049 0.000 2.501 39 S HA -0.032 4.438 4.470 0.001 0.000 0.220 39 S C 1.839 176.473 174.600 0.057 0.000 0.997 39 S CA 0.575 58.799 58.200 0.040 0.000 0.919 39 S CB -0.269 62.939 63.200 0.013 0.000 0.778 39 S HN 0.392 nan 8.310 nan 0.000 0.523 40 S N 1.429 117.180 115.700 0.085 0.000 2.428 40 S HA 0.262 4.732 4.470 0.001 0.000 0.230 40 S C 1.804 176.555 174.600 0.251 0.000 1.014 40 S CA 0.787 59.068 58.200 0.135 0.000 0.957 40 S CB -1.143 62.139 63.200 0.137 0.000 0.784 40 S HN 1.543 nan 8.310 nan 0.000 0.499 41 G N 0.077 109.000 108.800 0.204 0.000 2.147 41 G HA2 0.073 4.033 3.960 0.001 0.000 0.244 41 G HA3 0.073 4.033 3.960 0.001 0.000 0.244 41 G C 0.338 175.340 174.900 0.170 0.000 1.005 41 G CA 0.134 45.332 45.100 0.164 0.000 0.713 41 G HN 1.287 nan 8.290 nan 0.000 0.515 42 G N -1.394 107.550 108.800 0.240 0.000 2.911 42 G HA2 0.730 4.690 3.960 0.001 0.000 0.299 42 G HA3 0.730 4.690 3.960 0.001 0.000 0.299 42 G C -0.813 174.126 174.900 0.064 0.000 1.283 42 G CA -0.276 44.807 45.100 -0.027 0.000 0.805 42 G HN 0.626 nan 8.290 nan 0.000 0.548 43 R N -0.183 120.253 120.500 -0.108 0.000 2.360 43 R HA 0.581 4.921 4.340 0.001 0.000 0.318 43 R C -1.551 175.000 176.300 0.419 0.000 0.950 43 R CA -0.613 55.571 56.100 0.141 0.000 0.837 43 R CB 1.289 31.586 30.300 -0.006 0.000 1.165 43 R HN 0.380 nan 8.270 nan 0.000 0.458 44 L N 3.644 125.216 121.223 0.581 0.000 2.295 44 L HA 0.662 5.002 4.340 0.001 0.000 0.285 44 L C -0.577 176.632 176.870 0.564 0.000 1.035 44 L CA 0.019 55.221 54.840 0.604 0.000 0.806 44 L CB 1.897 44.206 42.059 0.417 0.000 1.214 44 L HN 0.734 nan 8.230 nan 0.000 0.426 45 G N 4.662 113.563 108.800 0.169 0.000 2.557 45 G HA2 0.629 4.589 3.960 0.001 0.000 0.310 45 G HA3 0.629 4.589 3.960 0.001 0.000 0.310 45 G C -1.770 173.061 174.900 -0.116 0.000 1.328 45 G CA -0.385 44.640 45.100 -0.125 0.000 0.945 45 G HN 0.531 nan 8.290 nan 0.000 0.494 46 V N 0.813 120.747 119.914 0.033 0.000 2.709 46 V HA 0.859 4.979 4.120 0.001 0.000 0.308 46 V C -0.142 175.938 176.094 -0.024 0.000 1.062 46 V CA -0.779 61.508 62.300 -0.023 0.000 0.901 46 V CB 1.852 33.695 31.823 0.035 0.000 1.003 46 V HN 1.244 nan 8.190 nan 0.000 0.425 47 A N 4.912 127.677 122.820 -0.090 0.000 2.476 47 A HA 0.813 5.134 4.320 0.001 0.000 0.280 47 A C -1.411 176.116 177.584 -0.096 0.000 1.081 47 A CA -0.316 51.677 52.037 -0.073 0.000 0.753 47 A CB 1.182 20.131 19.000 -0.086 0.000 1.248 47 A HN 0.936 nan 8.150 nan 0.000 0.424 48 L N 3.529 124.708 121.223 -0.074 0.000 2.341 48 L HA 0.808 5.148 4.340 0.001 0.000 0.278 48 L C -1.342 175.468 176.870 -0.100 0.000 1.005 48 L CA -0.782 53.992 54.840 -0.111 0.000 0.818 48 L CB 1.310 43.296 42.059 -0.121 0.000 1.259 48 L HN 0.631 nan 8.230 nan 0.000 0.418 49 I N 4.368 124.859 120.570 -0.132 0.000 2.389 49 I HA 0.297 4.467 4.170 0.001 0.000 0.288 49 I C -0.648 175.381 176.117 -0.146 0.000 0.999 49 I CA -0.594 60.642 61.300 -0.107 0.000 1.129 49 I CB 1.695 39.638 38.000 -0.096 0.000 1.288 49 I HN 0.566 nan 8.210 nan 0.000 0.444 50 N N 4.277 122.920 118.700 -0.095 0.000 2.437 50 N HA 0.074 4.814 4.740 0.001 0.000 0.243 50 N C 1.013 176.499 175.510 -0.040 0.000 1.041 50 N CA -0.287 52.715 53.050 -0.080 0.000 0.940 50 N CB 1.013 39.556 38.487 0.094 0.000 1.133 50 N HN 0.676 nan 8.380 nan 0.000 0.506 51 T N 0.416 114.921 114.554 -0.081 0.000 3.163 51 T HA 0.031 4.381 4.350 0.001 0.000 0.260 51 T C 1.487 176.175 174.700 -0.020 0.000 1.156 51 T CA 0.619 62.684 62.100 -0.058 0.000 1.072 51 T CB -0.111 68.703 68.868 -0.091 0.000 0.937 51 T HN 0.379 nan 8.240 nan 0.000 0.528 52 A N 2.638 125.467 122.820 0.015 0.000 1.929 52 A HA 0.062 4.382 4.320 0.001 0.000 0.216 52 A C 1.837 179.439 177.584 0.030 0.000 1.176 52 A CA 1.320 53.379 52.037 0.037 0.000 0.628 52 A CB -0.160 18.895 19.000 0.092 0.000 0.816 52 A HN 0.725 nan 8.150 nan 0.000 0.444 53 D N -3.837 116.584 120.400 0.035 0.000 2.563 53 D HA 0.062 4.702 4.640 0.001 0.000 0.256 53 D C 0.067 176.378 176.300 0.018 0.000 1.400 53 D CA 0.060 54.076 54.000 0.026 0.000 0.800 53 D CB -1.750 39.071 40.800 0.034 0.000 1.145 53 D HN 0.459 nan 8.370 nan 0.000 0.501 54 N N 0.202 118.909 118.700 0.010 0.000 2.753 54 N HA -0.204 4.537 4.740 0.001 0.000 0.251 54 N C -0.392 175.124 175.510 0.009 0.000 1.097 54 N CA 0.721 53.770 53.050 -0.001 0.000 0.786 54 N CB -0.988 37.496 38.487 -0.005 0.000 1.137 54 N HN 0.508 nan 8.380 nan 0.000 0.566 55 S N 0.106 115.824 115.700 0.029 0.000 2.600 55 S HA 0.382 4.853 4.470 0.001 0.000 0.265 55 S C -0.013 174.608 174.600 0.034 0.000 1.325 55 S CA -0.197 58.028 58.200 0.041 0.000 1.002 55 S CB 1.749 64.990 63.200 0.069 0.000 0.921 55 S HN 0.237 nan 8.310 nan 0.000 0.554 56 Q N 0.200 120.022 119.800 0.036 0.000 2.416 56 Q HA 0.662 5.002 4.340 0.001 0.000 0.281 56 Q C -0.928 175.098 176.000 0.043 0.000 1.067 56 Q CA -0.702 55.115 55.803 0.023 0.000 0.809 56 Q CB 2.012 30.754 28.738 0.007 0.000 1.418 56 Q HN 0.688 nan 8.270 nan 0.000 0.411 60 Y N 2.880 123.194 120.300 0.024 0.000 2.317 60 Y HA 0.446 4.996 4.550 0.001 0.000 0.325 60 Y C 0.392 176.341 175.900 0.082 0.000 1.066 60 Y CA -0.603 57.526 58.100 0.048 0.000 1.203 60 Y CB 1.182 39.668 38.460 0.044 0.000 1.127 60 Y HN 0.621 nan 8.280 nan 0.000 0.451 61 R N 2.752 123.101 120.500 -0.252 0.000 3.641 61 R HA -0.270 4.071 4.340 0.001 0.000 0.286 61 R C 0.951 177.326 176.300 0.124 0.000 1.153 61 R CA 0.748 56.817 56.100 -0.053 0.000 0.775 61 R CB -1.565 28.777 30.300 0.069 0.000 1.215 61 R HN 0.680 nan 8.270 nan 0.000 0.474 62 A N 0.182 123.040 122.820 0.063 0.000 2.121 62 A HA -0.124 4.196 4.320 0.001 0.000 0.218 62 A C 1.279 178.916 177.584 0.088 0.000 1.154 62 A CA 1.371 53.449 52.037 0.067 0.000 0.679 62 A CB 0.068 19.088 19.000 0.033 0.000 0.795 62 A HN 0.276 nan 8.150 nan 0.000 0.458 63 D N -0.169 120.280 120.400 0.081 0.000 2.395 63 D HA 0.127 4.768 4.640 0.001 0.000 0.213 63 D C -0.044 176.310 176.300 0.090 0.000 1.110 63 D CA 0.084 54.127 54.000 0.071 0.000 0.835 63 D CB 0.269 41.089 40.800 0.033 0.000 0.965 63 D HN 0.571 nan 8.370 nan 0.000 0.505 64 E N 0.808 121.101 120.200 0.155 0.000 2.277 64 E HA 0.325 4.675 4.350 0.001 0.000 0.274 64 E C 0.184 176.903 176.600 0.197 0.000 1.022 64 E CA -0.558 55.907 56.400 0.109 0.000 0.853 64 E CB 1.724 31.455 29.700 0.051 0.000 1.086 64 E HN -0.097 nan 8.360 nan 0.000 0.397 65 R N 1.906 122.420 120.500 0.022 0.000 2.441 65 R HA 0.380 4.721 4.340 0.001 0.000 0.284 65 R C -0.716 175.547 176.300 -0.061 0.000 1.070 65 R CA 0.032 56.168 56.100 0.061 0.000 1.047 65 R CB 0.469 30.753 30.300 -0.028 0.000 1.016 65 R HN 0.325 nan 8.270 nan 0.000 0.477 66 F N -0.115 119.822 119.950 -0.022 0.000 2.588 66 F HA 0.389 4.916 4.527 0.000 0.000 0.310 66 F C 0.060 175.746 175.800 -0.189 0.000 1.082 66 F CA -1.075 56.873 58.000 -0.087 0.000 0.929 66 F CB 1.692 40.676 39.000 -0.027 0.000 1.254 66 F HN 0.530 nan 8.300 nan 0.000 0.455 67 A N 3.620 126.412 122.820 -0.047 0.000 2.491 67 A HA 0.317 4.637 4.320 0.001 0.000 0.261 67 A C 0.901 178.333 177.584 -0.255 0.000 1.101 67 A CA -0.188 51.771 52.037 -0.131 0.000 0.772 67 A CB 0.115 19.047 19.000 -0.114 0.000 1.043 67 A HN 0.959 nan 8.150 nan 0.000 0.501 68 M N 1.537 120.987 119.600 -0.249 0.000 2.229 68 M HA -0.051 4.429 4.480 0.001 0.000 0.264 68 M C 1.196 177.382 176.300 -0.191 0.000 1.063 68 M CA 0.744 55.862 55.300 -0.303 0.000 1.114 68 M CB -0.902 31.647 32.600 -0.084 0.000 1.387 68 M HN 0.868 nan 8.290 nan 0.000 0.420 69 C N -1.042 118.190 119.300 -0.113 0.000 0.168 69 C HA -0.266 4.195 4.460 0.001 0.000 0.017 69 C C 2.173 177.163 174.990 0.001 0.000 0.171 69 C CA 0.583 59.572 59.018 -0.049 0.000 0.499 69 C CB -1.763 25.948 27.740 -0.049 0.000 3.212 69 C HN 0.568 nan 8.230 nan 0.000 1.118 70 S N 0.863 116.576 115.700 0.021 0.000 2.500 70 S HA -0.131 4.339 4.470 0.001 0.000 0.239 70 S C 1.622 176.276 174.600 0.090 0.000 0.989 70 S CA 1.806 60.038 58.200 0.053 0.000 0.951 70 S CB -0.482 62.744 63.200 0.044 0.000 0.759 70 S HN 1.002 nan 8.310 nan 0.000 0.523 71 T N 0.443 115.062 114.554 0.109 0.000 3.007 71 T HA -0.072 4.279 4.350 0.001 0.000 0.270 71 T C 1.827 176.653 174.700 0.209 0.000 1.107 71 T CA 1.175 63.381 62.100 0.177 0.000 1.118 71 T CB -0.536 68.505 68.868 0.289 0.000 0.889 71 T HN 0.478 nan 8.240 nan 0.000 0.506 72 S N 1.462 117.280 115.700 0.197 0.000 2.474 72 S HA -0.003 4.468 4.470 0.001 0.000 0.235 72 S C 1.858 176.612 174.600 0.256 0.000 0.997 72 S CA 0.308 58.687 58.200 0.298 0.000 0.949 72 S CB -0.464 62.866 63.200 0.218 0.000 0.766 72 S HN 0.605 nan 8.310 nan 0.000 0.517 73 K N 0.912 121.413 120.400 0.168 0.000 2.209 73 K HA 0.015 4.335 4.320 0.001 0.000 0.204 73 K C 1.869 178.544 176.600 0.125 0.000 1.048 73 K CA 1.165 57.528 56.287 0.126 0.000 0.940 73 K CB -0.471 32.080 32.500 0.085 0.000 0.729 73 K HN 0.289 nan 8.250 nan 0.000 0.451 74 V N 1.196 121.199 119.914 0.148 0.000 2.407 74 V HA -0.260 3.860 4.120 0.001 0.000 0.248 74 V C 2.238 178.422 176.094 0.151 0.000 1.055 74 V CA 1.614 64.004 62.300 0.150 0.000 1.049 74 V CB -0.317 31.596 31.823 0.152 0.000 0.662 74 V HN 0.329 nan 8.190 nan 0.000 0.455 75 M N 0.445 120.130 119.600 0.142 0.000 2.200 75 M HA 0.030 4.510 4.480 0.001 0.000 0.265 75 M C 2.019 178.395 176.300 0.126 0.000 1.066 75 M CA 1.923 57.283 55.300 0.099 0.000 1.127 75 M CB -0.598 31.890 32.600 -0.186 0.000 1.379 75 M HN 0.256 nan 8.290 nan 0.000 0.420 76 A N -0.445 122.448 122.820 0.121 0.000 1.898 76 A HA 0.102 4.422 4.320 0.001 0.000 0.216 76 A C 2.318 179.916 177.584 0.023 0.000 1.181 76 A CA 1.752 53.834 52.037 0.076 0.000 0.620 76 A CB -1.296 17.761 19.000 0.096 0.000 0.819 76 A HN 0.573 nan 8.150 nan 0.000 0.442 77 A N -0.107 122.746 122.820 0.055 0.000 1.898 77 A HA 0.207 4.527 4.320 0.001 0.000 0.216 77 A C 2.482 180.124 177.584 0.096 0.000 1.181 77 A CA 1.923 54.005 52.037 0.075 0.000 0.620 77 A CB -0.973 18.085 19.000 0.097 0.000 0.819 77 A HN 1.027 nan 8.150 nan 0.000 0.442 78 A N -0.136 122.737 122.820 0.088 0.000 1.972 78 A HA 0.179 4.500 4.320 0.001 0.000 0.219 78 A C 2.451 179.803 177.584 -0.388 0.000 1.169 78 A CA 1.926 53.998 52.037 0.058 0.000 0.635 78 A CB -0.893 18.280 19.000 0.289 0.000 0.810 78 A HN 1.019 nan 8.150 nan 0.000 0.446 79 A N -0.547 121.850 122.820 -0.704 0.000 1.902 79 A HA -0.008 4.312 4.320 0.001 0.000 0.217 79 A C 2.196 179.460 177.584 -0.534 0.000 1.181 79 A CA 1.818 53.106 52.037 -1.248 0.000 0.623 79 A CB -0.808 17.793 19.000 -0.665 0.000 0.818 79 A HN 0.390 nan 8.150 nan 0.000 0.443 80 V N -0.003 119.786 119.914 -0.209 0.000 2.453 80 V HA -0.197 3.923 4.120 0.001 0.000 0.247 80 V C 2.506 178.583 176.094 -0.029 0.000 1.048 80 V CA 1.633 63.910 62.300 -0.037 0.000 1.049 80 V CB -0.694 31.150 31.823 0.035 0.000 0.672 80 V HN 0.555 nan 8.190 nan 0.000 0.457 81 L N 0.073 121.283 121.223 -0.022 0.000 2.083 81 L HA -0.197 4.143 4.340 0.001 0.000 0.209 81 L C 2.618 179.470 176.870 -0.029 0.000 1.083 81 L CA 1.639 56.482 54.840 0.004 0.000 0.752 81 L CB -0.561 41.518 42.059 0.033 0.000 0.899 81 L HN 0.308 nan 8.230 nan 0.000 0.433 82 K N 0.493 120.836 120.400 -0.095 0.000 2.057 82 K HA -0.199 4.121 4.320 0.001 0.000 0.207 82 K C 2.045 178.635 176.600 -0.017 0.000 1.049 82 K CA 1.583 57.850 56.287 -0.034 0.000 0.931 82 K CB -0.184 32.289 32.500 -0.045 0.000 0.714 82 K HN 0.297 nan 8.250 nan 0.000 0.440 83 Q N -0.070 119.704 119.800 -0.042 0.000 2.084 83 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 83 Q C 2.007 178.025 176.000 0.029 0.000 0.978 83 Q CA 1.797 57.607 55.803 0.012 0.000 0.844 83 Q CB -0.223 28.545 28.738 0.051 0.000 0.898 83 Q HN 0.566 nan 8.270 nan 0.000 0.426 84 S N 0.531 116.244 115.700 0.021 0.000 2.465 84 S HA -0.181 4.289 4.470 0.001 0.000 0.241 84 S C 1.511 176.113 174.600 0.004 0.000 1.000 84 S CA 1.062 59.272 58.200 0.016 0.000 0.964 84 S CB -0.156 63.047 63.200 0.005 0.000 0.763 84 S HN 0.331 nan 8.310 nan 0.000 0.512 85 E N 1.278 121.482 120.200 0.007 0.000 2.153 85 E HA -0.084 4.266 4.350 0.001 0.000 0.194 85 E C 1.838 178.444 176.600 0.010 0.000 0.988 85 E CA 1.367 57.771 56.400 0.006 0.000 0.811 85 E CB -0.101 29.609 29.700 0.017 0.000 0.746 85 E HN 0.857 nan 8.360 nan 0.000 0.466 86 S N -0.456 115.257 115.700 0.021 0.000 2.578 86 S HA 0.065 4.536 4.470 0.001 0.000 0.231 86 S C 0.047 174.670 174.600 0.037 0.000 0.994 86 S CA -0.462 57.754 58.200 0.026 0.000 0.956 86 S CB 0.638 63.856 63.200 0.030 0.000 0.870 86 S HN -0.025 nan 8.310 nan 0.000 0.494 87 D N 2.174 122.597 120.400 0.039 0.000 2.346 87 D HA 0.201 4.841 4.640 0.001 0.000 0.255 87 D C 0.676 176.998 176.300 0.036 0.000 1.276 87 D CA -0.399 53.642 54.000 0.068 0.000 0.941 87 D CB 1.348 42.200 40.800 0.086 0.000 1.199 87 D HN 0.349 nan 8.370 nan 0.000 0.537 88 K N 1.421 121.811 120.400 -0.018 0.000 2.519 88 K HA -0.102 4.218 4.320 0.001 0.000 0.196 88 K C 0.210 176.650 176.600 -0.267 0.000 1.041 88 K CA 1.153 57.343 56.287 -0.162 0.000 0.954 88 K CB -0.078 32.269 32.500 -0.255 0.000 0.774 88 K HN 0.302 nan 8.250 nan 0.000 0.480 89 H N -0.693 118.379 119.070 0.004 0.000 2.652 89 H HA 0.141 4.698 4.556 0.000 0.000 0.274 89 H C 1.300 176.626 175.328 -0.003 0.000 1.021 89 H CA -0.210 55.839 56.048 0.001 0.000 1.187 89 H CB 0.509 30.274 29.762 0.003 0.000 1.505 89 H HN 0.024 nan 8.280 nan 0.000 0.530 90 L N 0.696 121.974 121.223 0.092 0.000 1.989 90 L HA -0.147 4.194 4.340 0.001 0.000 0.211 90 L C 1.693 178.560 176.870 -0.005 0.000 1.071 90 L CA 1.672 56.536 54.840 0.041 0.000 0.749 90 L CB -0.572 41.513 42.059 0.042 0.000 0.890 90 L HN 0.306 nan 8.230 nan 0.000 0.431 91 L N -0.289 120.937 121.223 0.006 0.000 2.187 91 L HA -0.213 4.127 4.340 0.001 0.000 0.213 91 L C 1.598 178.477 176.870 0.015 0.000 1.100 91 L CA 1.033 55.884 54.840 0.018 0.000 0.765 91 L CB -0.670 41.411 42.059 0.036 0.000 0.904 91 L HN 0.436 nan 8.230 nan 0.000 0.437 92 N N -0.307 118.401 118.700 0.015 0.000 2.336 92 N HA -0.035 4.705 4.740 0.001 0.000 0.189 92 N C 0.610 176.124 175.510 0.008 0.000 1.113 92 N CA 0.087 53.145 53.050 0.014 0.000 0.858 92 N CB 0.190 38.691 38.487 0.023 0.000 0.970 92 N HN 0.422 nan 8.380 nan 0.000 0.471 93 Q N 1.634 121.434 119.800 -0.001 0.000 2.274 93 Q HA 0.030 4.371 4.340 0.001 0.000 0.280 93 Q C -0.342 175.638 176.000 -0.035 0.000 1.047 93 Q CA 0.039 55.835 55.803 -0.012 0.000 0.907 93 Q CB 0.641 29.363 28.738 -0.026 0.000 1.171 93 Q HN 0.089 nan 8.270 nan 0.000 0.381 94 R N 2.177 122.662 120.500 -0.025 0.000 2.539 94 R HA 0.372 4.712 4.340 0.001 0.000 0.275 94 R C -0.897 175.382 176.300 -0.035 0.000 1.077 94 R CA -0.440 55.639 56.100 -0.034 0.000 1.097 94 R CB 1.185 31.470 30.300 -0.025 0.000 1.018 94 R HN 0.408 nan 8.270 nan 0.000 0.483 95 V N 2.713 122.601 119.914 -0.043 0.000 2.531 95 V HA 0.144 4.264 4.120 0.001 0.000 0.301 95 V C -0.307 175.771 176.094 -0.026 0.000 1.034 95 V CA -0.819 61.462 62.300 -0.032 0.000 0.865 95 V CB 1.852 33.650 31.823 -0.042 0.000 0.995 95 V HN 0.735 nan 8.190 nan 0.000 0.424 96 E N 4.739 124.932 120.200 -0.011 0.000 2.290 96 E HA 0.301 4.652 4.350 0.001 0.000 0.277 96 E C -0.825 175.775 176.600 -0.000 0.000 1.035 96 E CA -0.335 56.062 56.400 -0.005 0.000 0.873 96 E CB 1.018 30.718 29.700 0.001 0.000 1.029 96 E HN 0.358 nan 8.360 nan 0.000 0.419 97 I N 3.918 124.491 120.570 0.006 0.000 2.312 97 I HA 0.213 4.383 4.170 0.001 0.000 0.290 97 I C 0.209 176.334 176.117 0.014 0.000 1.008 97 I CA -0.394 60.914 61.300 0.014 0.000 1.226 97 I CB 0.681 38.701 38.000 0.033 0.000 1.371 97 I HN 0.343 nan 8.210 nan 0.000 0.468 98 K N 3.959 124.365 120.400 0.009 0.000 2.166 98 K HA 0.316 4.636 4.320 0.001 0.000 0.245 98 K C 0.798 177.400 176.600 0.003 0.000 0.967 98 K CA -0.833 55.458 56.287 0.006 0.000 0.863 98 K CB 1.946 34.450 32.500 0.006 0.000 1.107 98 K HN 0.130 nan 8.250 nan 0.000 0.436 99 K N 1.080 121.480 120.400 -0.000 0.000 2.113 99 K HA -0.160 4.160 4.320 0.001 0.000 0.208 99 K C 1.662 178.261 176.600 -0.002 0.000 1.047 99 K CA 2.198 58.483 56.287 -0.004 0.000 0.928 99 K CB -0.390 32.107 32.500 -0.005 0.000 0.716 99 K HN 0.625 nan 8.250 nan 0.000 0.446 100 S N -0.110 115.591 115.700 0.002 0.000 2.474 100 S HA -0.099 4.371 4.470 0.001 0.000 0.235 100 S C 1.188 175.792 174.600 0.006 0.000 0.997 100 S CA 1.150 59.352 58.200 0.004 0.000 0.949 100 S CB -0.232 62.971 63.200 0.005 0.000 0.766 100 S HN 0.284 nan 8.310 nan 0.000 0.517 101 D N 1.457 121.860 120.400 0.006 0.000 2.277 101 D HA 0.152 4.792 4.640 0.001 0.000 0.208 101 D C 0.574 176.879 176.300 0.008 0.000 0.962 101 D CA 0.221 54.226 54.000 0.009 0.000 0.865 101 D CB -0.168 40.637 40.800 0.009 0.000 0.939 101 D HN 0.446 nan 8.370 nan 0.000 0.510 102 L N 1.636 122.860 121.223 0.002 0.000 2.453 102 L HA 0.074 4.415 4.340 0.001 0.000 0.272 102 L C 1.132 178.008 176.870 0.009 0.000 1.182 102 L CA -0.356 54.483 54.840 -0.001 0.000 0.858 102 L CB 0.719 42.770 42.059 -0.013 0.000 1.120 102 L HN -0.147 nan 8.230 nan 0.000 0.474 103 V N 0.264 120.189 119.914 0.019 0.000 6.654 103 V HA 0.333 4.453 4.120 0.001 0.000 0.271 103 V C 1.126 177.247 176.094 0.045 0.000 1.660 103 V CA 0.036 62.356 62.300 0.033 0.000 0.586 103 V CB 0.492 32.341 31.823 0.044 0.000 1.532 103 V HN 0.814 nan 8.190 nan 0.000 0.371 104 N N -0.641 118.102 118.700 0.073 0.000 2.416 104 N HA 0.002 4.742 4.740 0.001 0.000 0.177 104 N C -0.110 175.508 175.510 0.181 0.000 1.036 104 N CA 1.070 54.180 53.050 0.100 0.000 0.901 104 N CB 0.173 38.714 38.487 0.091 0.000 0.976 104 N HN 0.820 nan 8.380 nan 0.000 0.444 105 Y N 1.050 121.360 120.300 0.016 0.000 2.323 105 Y HA 0.319 4.869 4.550 0.000 0.000 0.322 105 Y C -1.639 174.273 175.900 0.021 0.000 1.133 105 Y CA -1.192 56.920 58.100 0.020 0.000 1.093 105 Y CB 0.838 39.315 38.460 0.028 0.000 1.203 105 Y HN 0.197 nan 8.280 nan 0.000 0.427 106 N N 6.824 125.316 118.700 -0.347 0.000 2.805 106 N HA 0.118 4.858 4.740 0.001 0.000 0.216 106 N C -2.897 172.428 175.510 -0.308 0.000 1.447 106 N CA -1.189 51.720 53.050 -0.236 0.000 0.785 106 N CB 1.554 39.989 38.487 -0.087 0.000 1.458 106 N HN 0.359 nan 8.380 nan 0.000 0.547 107 P HA -0.070 nan 4.420 nan 0.000 0.220 107 P C 1.206 178.346 177.300 -0.266 0.000 1.148 107 P CA 0.695 63.584 63.100 -0.352 0.000 0.803 107 P CB 0.541 32.026 31.700 -0.357 0.000 0.782 108 I N 0.011 120.444 120.570 -0.230 0.000 2.556 108 I HA 0.027 4.197 4.170 0.001 0.000 0.251 108 I C 2.648 178.738 176.117 -0.044 0.000 1.105 108 I CA 0.895 62.087 61.300 -0.180 0.000 1.436 108 I CB -1.987 35.908 38.000 -0.174 0.000 1.139 108 I HN -0.099 nan 8.210 nan 0.000 0.438 109 A N 1.754 124.557 122.820 -0.028 0.000 1.940 109 A HA -0.228 4.093 4.320 0.001 0.000 0.219 109 A C 2.165 179.740 177.584 -0.015 0.000 1.176 109 A CA 1.922 53.973 52.037 0.024 0.000 0.631 109 A CB -0.845 18.152 19.000 -0.004 0.000 0.814 109 A HN 0.660 nan 8.150 nan 0.000 0.446 110 E N 0.347 120.498 120.200 -0.082 0.000 2.160 110 E HA -0.234 4.117 4.350 0.001 0.000 0.195 110 E C 1.591 178.108 176.600 -0.138 0.000 0.991 110 E CA 1.447 57.789 56.400 -0.097 0.000 0.810 110 E CB -0.357 29.273 29.700 -0.117 0.000 0.742 110 E HN 0.618 nan 8.360 nan 0.000 0.466 111 K N -0.123 120.141 120.400 -0.227 0.000 2.439 111 K HA -0.030 4.290 4.320 0.001 0.000 0.197 111 K C 0.863 177.137 176.600 -0.542 0.000 1.041 111 K CA 0.774 56.826 56.287 -0.392 0.000 0.970 111 K CB 0.070 32.252 32.500 -0.530 0.000 0.773 111 K HN 0.355 nan 8.250 nan 0.000 0.479 112 H N -0.314 118.719 119.070 -0.062 0.000 2.581 112 H HA 0.150 4.706 4.556 0.001 0.000 0.275 112 H C -0.220 175.085 175.328 -0.038 0.000 1.126 112 H CA -0.338 55.681 56.048 -0.048 0.000 1.097 112 H CB 0.242 29.974 29.762 -0.049 0.000 1.626 112 H HN -0.155 nan 8.280 nan 0.000 0.565 113 V N 2.694 122.619 119.914 0.019 0.000 2.788 113 V HA -0.126 3.994 4.120 0.001 0.000 0.307 113 V C 1.037 177.139 176.094 0.014 0.000 1.069 113 V CA 0.499 62.806 62.300 0.011 0.000 1.173 113 V CB 0.334 32.149 31.823 -0.014 0.000 0.925 113 V HN 0.677 nan 8.190 nan 0.000 0.492 114 N N 1.766 120.475 118.700 0.015 0.000 2.965 114 N HA -0.150 4.591 4.740 0.001 0.000 0.232 114 N C 0.333 175.855 175.510 0.020 0.000 0.913 114 N CA 1.389 54.446 53.050 0.012 0.000 0.981 114 N CB -1.114 37.375 38.487 0.004 0.000 1.077 114 N HN 0.913 nan 8.380 nan 0.000 0.589 115 G N -0.907 107.915 108.800 0.037 0.000 3.212 115 G HA2 0.750 4.711 3.960 0.001 0.000 0.188 115 G HA3 0.750 4.711 3.960 0.001 0.000 0.188 115 G C -0.347 174.567 174.900 0.023 0.000 1.254 115 G CA 0.523 45.648 45.100 0.042 0.000 0.957 115 G HN 0.355 nan 8.290 nan 0.000 0.596 116 T N -2.850 111.704 114.554 -0.001 0.000 2.883 116 T HA 0.752 5.102 4.350 0.001 0.000 0.296 116 T C -0.665 173.954 174.700 -0.134 0.000 1.117 116 T CA -0.697 61.376 62.100 -0.045 0.000 1.006 116 T CB 1.994 70.840 68.868 -0.037 0.000 1.191 116 T HN 0.408 nan 8.240 nan 0.000 0.508 117 M N 2.239 121.756 119.600 -0.140 0.000 2.386 117 M HA 0.416 4.896 4.480 0.001 0.000 0.293 117 M C 0.082 176.309 176.300 -0.121 0.000 1.120 117 M CA -0.790 54.388 55.300 -0.203 0.000 0.909 117 M CB 2.874 35.344 32.600 -0.217 0.000 1.661 117 M HN 1.037 nan 8.290 nan 0.000 0.452 118 T N -0.708 113.782 114.554 -0.106 0.000 2.828 118 T HA 0.377 4.728 4.350 0.001 0.000 0.290 118 T C 1.159 175.818 174.700 -0.069 0.000 1.019 118 T CA -0.751 61.309 62.100 -0.067 0.000 1.031 118 T CB 0.835 69.683 68.868 -0.034 0.000 1.001 118 T HN 0.661 nan 8.240 nan 0.000 0.531 119 L N 0.994 122.174 121.223 -0.072 0.000 2.079 119 L HA -0.081 4.259 4.340 0.001 0.000 0.210 119 L C 3.157 180.014 176.870 -0.022 0.000 1.081 119 L CA 1.668 56.455 54.840 -0.088 0.000 0.752 119 L CB -1.021 40.948 42.059 -0.150 0.000 0.896 119 L HN 0.966 nan 8.230 nan 0.000 0.433 120 A N -0.049 122.808 122.820 0.062 0.000 1.902 120 A HA -0.221 4.099 4.320 0.001 0.000 0.217 120 A C 2.132 179.776 177.584 0.100 0.000 1.181 120 A CA 1.660 53.835 52.037 0.231 0.000 0.623 120 A CB -0.409 18.745 19.000 0.257 0.000 0.818 120 A HN 0.467 nan 8.150 nan 0.000 0.443 121 E N -0.226 119.980 120.200 0.010 0.000 2.150 121 E HA -0.111 4.239 4.350 0.001 0.000 0.193 121 E C 1.879 178.397 176.600 -0.136 0.000 0.985 121 E CA 0.958 57.326 56.400 -0.054 0.000 0.814 121 E CB -0.261 29.385 29.700 -0.090 0.000 0.752 121 E HN 0.627 nan 8.360 nan 0.000 0.466 122 L N 0.249 121.388 121.223 -0.140 0.000 2.093 122 L HA -0.065 4.275 4.340 0.001 0.000 0.208 122 L C 2.554 179.272 176.870 -0.253 0.000 1.085 122 L CA 1.054 55.804 54.840 -0.151 0.000 0.755 122 L CB -0.542 41.451 42.059 -0.110 0.000 0.904 122 L HN 0.219 nan 8.230 nan 0.000 0.435 123 G N -0.341 108.224 108.800 -0.391 0.000 2.421 123 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 123 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 123 G C 1.777 176.007 174.900 -1.117 0.000 1.171 123 G CA 0.816 45.448 45.100 -0.779 0.000 0.775 123 G HN 0.450 nan 8.290 nan 0.000 0.543 124 A N 1.261 123.417 122.820 -1.106 0.000 1.877 124 A HA 0.234 4.554 4.320 0.001 0.000 0.216 124 A C 2.846 180.255 177.584 -0.292 0.000 1.186 124 A CA 2.460 53.996 52.037 -0.834 0.000 0.620 124 A CB -0.933 17.894 19.000 -0.288 0.000 0.822 124 A HN 0.832 nan 8.150 nan 0.000 0.443 125 A N -0.225 122.506 122.820 -0.150 0.000 1.902 125 A HA 0.146 4.467 4.320 0.001 0.000 0.217 125 A C 2.516 180.120 177.584 0.034 0.000 1.181 125 A CA 2.210 54.262 52.037 0.025 0.000 0.623 125 A CB -1.050 17.934 19.000 -0.027 0.000 0.818 125 A HN 1.095 nan 8.150 nan 0.000 0.443 126 A N -0.421 122.353 122.820 -0.077 0.000 1.902 126 A HA -0.020 4.301 4.320 0.001 0.000 0.217 126 A C 2.181 179.752 177.584 -0.022 0.000 1.181 126 A CA 1.571 53.587 52.037 -0.035 0.000 0.623 126 A CB -0.500 18.456 19.000 -0.074 0.000 0.818 126 A HN 0.475 nan 8.150 nan 0.000 0.443 127 L N -1.419 119.739 121.223 -0.107 0.000 2.127 127 L HA -0.114 4.227 4.340 0.001 0.000 0.203 127 L C 2.685 179.541 176.870 -0.023 0.000 1.080 127 L CA 1.106 55.916 54.840 -0.050 0.000 0.768 127 L CB -0.521 41.498 42.059 -0.067 0.000 0.924 127 L HN 0.451 nan 8.230 nan 0.000 0.444 128 Q N -1.350 118.420 119.800 -0.050 0.000 2.398 128 Q HA -0.047 4.293 4.340 0.001 0.000 0.204 128 Q C 0.700 176.478 176.000 -0.369 0.000 0.932 128 Q CA 0.945 56.654 55.803 -0.157 0.000 0.916 128 Q CB 0.391 29.037 28.738 -0.153 0.000 1.024 128 Q HN 0.511 nan 8.270 nan 0.000 0.504 129 Y N -1.253 119.072 120.300 0.042 0.000 2.563 129 Y HA 0.230 4.780 4.550 0.000 0.000 0.250 129 Y C 0.453 176.455 175.900 0.171 0.000 1.126 129 Y CA -0.388 57.772 58.100 0.100 0.000 1.231 129 Y CB 1.199 39.701 38.460 0.070 0.000 1.288 129 Y HN -0.185 nan 8.280 nan 0.000 0.537 130 S N 2.171 117.994 115.700 0.205 0.000 3.550 130 S HA -0.226 4.244 4.470 0.001 0.000 0.372 130 S C -0.244 174.524 174.600 0.280 0.000 0.966 130 S CA 0.588 58.895 58.200 0.178 0.000 1.229 130 S CB -1.179 62.088 63.200 0.112 0.000 0.917 130 S HN 0.540 nan 8.310 nan 0.000 0.496 131 D N 1.042 121.574 120.400 0.220 0.000 2.339 131 D HA 0.161 4.802 4.640 0.001 0.000 0.256 131 D C 1.305 177.682 176.300 0.129 0.000 1.214 131 D CA -0.353 53.748 54.000 0.168 0.000 0.877 131 D CB 0.394 41.233 40.800 0.066 0.000 1.111 131 D HN 0.398 nan 8.370 nan 0.000 0.478 132 N N 2.211 121.009 118.700 0.163 0.000 2.244 132 N HA -0.116 4.624 4.740 0.001 0.000 0.183 132 N C 1.481 177.031 175.510 0.066 0.000 1.016 132 N CA 0.942 54.059 53.050 0.112 0.000 0.866 132 N CB -0.002 38.562 38.487 0.128 0.000 0.980 132 N HN 0.440 nan 8.380 nan 0.000 0.430 133 T N 0.848 115.431 114.554 0.047 0.000 2.777 133 T HA -0.022 4.328 4.350 0.001 0.000 0.266 133 T C 1.955 176.666 174.700 0.017 0.000 1.040 133 T CA 1.219 63.334 62.100 0.025 0.000 1.141 133 T CB -0.249 68.624 68.868 0.009 0.000 0.868 133 T HN 0.317 nan 8.240 nan 0.000 0.444 134 A N 1.537 124.364 122.820 0.011 0.000 1.908 134 A HA -0.125 4.196 4.320 0.001 0.000 0.218 134 A C 2.243 179.824 177.584 -0.004 0.000 1.181 134 A CA 2.040 54.071 52.037 -0.011 0.000 0.627 134 A CB -0.689 18.294 19.000 -0.028 0.000 0.818 134 A HN 0.457 nan 8.150 nan 0.000 0.445 135 M N 0.610 120.221 119.600 0.019 0.000 2.117 135 M HA -0.134 4.346 4.480 0.001 0.000 0.262 135 M C 1.352 177.675 176.300 0.037 0.000 1.065 135 M CA 2.082 57.401 55.300 0.031 0.000 1.114 135 M CB -0.795 31.836 32.600 0.051 0.000 1.361 135 M HN 0.375 nan 8.290 nan 0.000 0.408 136 N N 0.292 119.014 118.700 0.037 0.000 2.166 136 N HA -0.129 4.611 4.740 0.001 0.000 0.186 136 N C 1.550 177.083 175.510 0.037 0.000 1.019 136 N CA 1.090 54.163 53.050 0.038 0.000 0.856 136 N CB -0.360 38.148 38.487 0.034 0.000 0.993 136 N HN 0.366 nan 8.380 nan 0.000 0.426 137 K N 0.951 121.367 120.400 0.027 0.000 2.097 137 K HA 0.035 4.355 4.320 0.001 0.000 0.205 137 K C 2.132 178.761 176.600 0.049 0.000 1.050 137 K CA 0.431 56.735 56.287 0.028 0.000 0.938 137 K CB -0.465 32.036 32.500 0.003 0.000 0.718 137 K HN 0.264 nan 8.250 nan 0.000 0.442 138 L N 0.373 121.618 121.223 0.037 0.000 2.056 138 L HA -0.117 4.223 4.340 0.001 0.000 0.207 138 L C 2.418 179.343 176.870 0.091 0.000 1.078 138 L CA 0.993 55.867 54.840 0.057 0.000 0.749 138 L CB -0.446 41.629 42.059 0.025 0.000 0.901 138 L HN 0.053 nan 8.230 nan 0.000 0.433 139 I N 0.023 120.635 120.570 0.070 0.000 2.226 139 I HA -0.268 3.902 4.170 0.001 0.000 0.245 139 I C 2.852 179.005 176.117 0.060 0.000 1.100 139 I CA 1.130 62.470 61.300 0.067 0.000 1.374 139 I CB -0.505 37.533 38.000 0.063 0.000 1.057 139 I HN 0.193 nan 8.210 nan 0.000 0.413 140 A N 0.237 123.095 122.820 0.063 0.000 1.908 140 A HA -0.303 4.017 4.320 0.001 0.000 0.218 140 A C 2.371 179.995 177.584 0.067 0.000 1.181 140 A CA 1.992 54.062 52.037 0.056 0.000 0.627 140 A CB -1.165 17.867 19.000 0.054 0.000 0.818 140 A HN 0.571 nan 8.150 nan 0.000 0.445 141 H N 0.067 119.140 119.070 0.005 0.000 2.321 141 H HA -0.052 4.504 4.556 0.000 0.000 0.300 141 H C 1.851 177.181 175.328 0.002 0.000 1.087 141 H CA 1.824 57.873 56.048 0.002 0.000 1.319 141 H CB -0.242 29.518 29.762 -0.002 0.000 1.379 141 H HN 0.417 nan 8.280 nan 0.000 0.501 142 L N -0.169 121.002 121.223 -0.086 0.000 2.265 142 L HA -0.081 4.259 4.340 0.001 0.000 0.215 142 L C 1.816 178.625 176.870 -0.102 0.000 1.117 142 L CA 1.077 55.837 54.840 -0.133 0.000 0.782 142 L CB -0.190 41.861 42.059 -0.013 0.000 0.914 142 L HN 0.686 nan 8.230 nan 0.000 0.441 143 G N -0.914 107.851 108.800 -0.058 0.000 2.138 143 G HA2 0.068 4.029 3.960 0.001 0.000 0.193 143 G HA3 0.068 4.029 3.960 0.001 0.000 0.193 143 G C 0.414 175.315 174.900 0.002 0.000 0.998 143 G CA -0.234 44.847 45.100 -0.033 0.000 0.668 143 G HN 0.873 nan 8.290 nan 0.000 0.516 144 G N -1.592 107.219 108.800 0.020 0.000 2.459 144 G HA2 0.383 4.344 3.960 0.001 0.000 0.685 144 G HA3 0.383 4.344 3.960 0.001 0.000 0.685 144 G C -1.313 173.621 174.900 0.056 0.000 1.303 144 G CA 0.135 45.256 45.100 0.035 0.000 0.907 144 G HN 0.330 nan 8.290 nan 0.000 0.632 145 P HA -0.061 nan 4.420 nan 0.000 0.216 145 P C 1.686 179.053 177.300 0.110 0.000 1.153 145 P CA 1.847 65.000 63.100 0.089 0.000 0.858 145 P CB 0.008 31.746 31.700 0.063 0.000 0.789 146 D N -0.373 120.076 120.400 0.082 0.000 2.221 146 D HA -0.206 4.435 4.640 0.001 0.000 0.204 146 D C 1.312 177.674 176.300 0.103 0.000 0.982 146 D CA 1.242 55.294 54.000 0.087 0.000 0.857 146 D CB -0.504 40.331 40.800 0.057 0.000 0.934 146 D HN 0.124 nan 8.370 nan 0.000 0.475 147 K N 0.554 121.009 120.400 0.091 0.000 2.217 147 K HA 0.026 4.346 4.320 0.001 0.000 0.202 147 K C 2.388 179.071 176.600 0.138 0.000 1.051 147 K CA 0.214 56.554 56.287 0.089 0.000 0.952 147 K CB -0.276 32.252 32.500 0.046 0.000 0.736 147 K HN 0.206 nan 8.250 nan 0.000 0.453 148 V N 1.183 121.198 119.914 0.169 0.000 2.453 148 V HA -0.163 3.957 4.120 0.001 0.000 0.247 148 V C 2.124 178.384 176.094 0.277 0.000 1.048 148 V CA 1.850 64.288 62.300 0.229 0.000 1.049 148 V CB -0.719 31.268 31.823 0.274 0.000 0.672 148 V HN 0.288 nan 8.190 nan 0.000 0.457 149 T N 0.730 115.476 114.554 0.319 0.000 2.746 149 T HA -0.149 4.201 4.350 0.001 0.000 0.267 149 T C 2.093 176.903 174.700 0.183 0.000 1.039 149 T CA 1.611 63.915 62.100 0.340 0.000 1.142 149 T CB -0.418 68.603 68.868 0.256 0.000 0.866 149 T HN 0.554 nan 8.240 nan 0.000 0.444 150 A N 1.022 123.933 122.820 0.152 0.000 1.933 150 A HA -0.043 4.277 4.320 0.001 0.000 0.218 150 A C 1.991 179.643 177.584 0.113 0.000 1.175 150 A CA 1.310 53.413 52.037 0.111 0.000 0.628 150 A CB -0.885 18.176 19.000 0.103 0.000 0.814 150 A HN 0.492 nan 8.150 nan 0.000 0.444 151 F N 1.008 120.955 119.950 -0.004 0.000 2.146 151 F HA 0.030 4.557 4.527 0.000 0.000 0.298 151 F C 2.455 178.207 175.800 -0.081 0.000 1.096 151 F CA 0.890 58.868 58.000 -0.038 0.000 1.275 151 F CB -0.621 38.352 39.000 -0.045 0.000 1.008 151 F HN 0.237 nan 8.300 nan 0.000 0.480 152 A N 1.178 123.817 122.820 -0.302 0.000 1.908 152 A HA -0.176 4.144 4.320 0.001 0.000 0.218 152 A C 2.363 179.782 177.584 -0.275 0.000 1.181 152 A CA 1.512 53.278 52.037 -0.452 0.000 0.627 152 A CB -0.637 18.080 19.000 -0.472 0.000 0.818 152 A HN 0.349 nan 8.150 nan 0.000 0.445 153 R N 0.471 120.900 120.500 -0.119 0.000 2.081 153 R HA -0.118 4.222 4.340 0.001 0.000 0.235 153 R C 2.520 178.756 176.300 -0.106 0.000 1.131 153 R CA 1.704 57.766 56.100 -0.064 0.000 0.960 153 R CB -1.188 29.111 30.300 -0.001 0.000 0.856 153 R HN 0.741 nan 8.270 nan 0.000 0.436 154 S N 0.705 116.321 115.700 -0.140 0.000 2.469 154 S HA -0.027 4.443 4.470 0.001 0.000 0.238 154 S C 1.918 176.404 174.600 -0.189 0.000 0.998 154 S CA 0.724 58.849 58.200 -0.126 0.000 0.957 154 S CB -0.291 62.865 63.200 -0.073 0.000 0.764 154 S HN 0.261 nan 8.310 nan 0.000 0.514 155 L N 0.568 121.608 121.223 -0.305 0.000 2.592 155 L HA 0.339 4.679 4.340 0.001 0.000 0.227 155 L C 1.854 178.627 176.870 -0.161 0.000 1.127 155 L CA 0.387 55.061 54.840 -0.278 0.000 0.884 155 L CB -0.607 41.201 42.059 -0.418 0.000 1.065 155 L HN 0.602 nan 8.230 nan 0.000 0.457 156 G N 0.034 108.759 108.800 -0.124 0.000 2.157 156 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 156 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 156 G C 0.024 174.891 174.900 -0.055 0.000 0.982 156 G CA -0.024 45.033 45.100 -0.072 0.000 0.650 156 G HN 0.354 nan 8.290 nan 0.000 0.527 157 D N 1.408 121.764 120.400 -0.074 0.000 2.365 157 D HA 0.306 4.946 4.640 0.001 0.000 0.237 157 D C 1.470 177.782 176.300 0.020 0.000 1.190 157 D CA 0.151 54.136 54.000 -0.025 0.000 0.867 157 D CB 0.408 41.179 40.800 -0.048 0.000 1.050 157 D HN 0.662 nan 8.370 nan 0.000 0.491 158 E N 1.291 121.511 120.200 0.034 0.000 2.463 158 E HA 0.040 4.390 4.350 0.001 0.000 0.193 158 E C 0.328 176.969 176.600 0.068 0.000 1.041 158 E CA -0.004 56.423 56.400 0.044 0.000 0.879 158 E CB 0.382 30.097 29.700 0.025 0.000 0.997 158 E HN 0.186 nan 8.360 nan 0.000 0.478 159 T N 0.335 114.948 114.554 0.098 0.000 3.071 159 T HA 0.073 4.424 4.350 0.001 0.000 0.239 159 T C 0.142 174.927 174.700 0.141 0.000 0.997 159 T CA -0.374 61.788 62.100 0.103 0.000 1.134 159 T CB -0.219 68.710 68.868 0.101 0.000 0.928 159 T HN 0.244 nan 8.240 nan 0.000 0.453 160 F N 4.938 124.908 119.950 0.033 0.000 2.629 160 F HA 0.270 4.797 4.527 0.001 0.000 0.369 160 F C 0.451 176.273 175.800 0.038 0.000 1.125 160 F CA -0.540 57.486 58.000 0.044 0.000 1.330 160 F CB 0.346 39.373 39.000 0.044 0.000 1.071 160 F HN 0.093 nan 8.300 nan 0.000 0.595 161 R N 5.625 125.777 120.500 -0.579 0.000 2.515 161 R HA 0.604 4.945 4.340 0.001 0.000 0.278 161 R C -2.542 173.429 176.300 -0.547 0.000 1.107 161 R CA -1.058 54.852 56.100 -0.316 0.000 0.945 161 R CB 0.995 31.222 30.300 -0.122 0.000 1.219 161 R HN 0.657 nan 8.270 nan 0.000 0.434 162 L N 2.991 124.075 121.223 -0.232 0.000 2.305 162 L HA 0.496 4.837 4.340 0.001 0.000 0.284 162 L C -0.504 176.354 176.870 -0.020 0.000 1.013 162 L CA 0.140 54.909 54.840 -0.118 0.000 0.819 162 L CB 1.666 43.808 42.059 0.138 0.000 1.227 162 L HN 0.886 nan 8.230 nan 0.000 0.417 163 D N 3.337 123.712 120.400 -0.042 0.000 2.455 163 D HA 0.159 4.799 4.640 0.001 0.000 0.228 163 D C 0.184 176.484 176.300 0.000 0.000 1.070 163 D CA 0.270 54.260 54.000 -0.015 0.000 0.881 163 D CB 1.032 41.812 40.800 -0.033 0.000 1.087 163 D HN 0.432 nan 8.370 nan 0.000 0.498 164 R N 0.127 120.627 120.500 -0.000 0.000 2.905 164 R HA 0.430 4.770 4.340 0.001 0.000 0.260 164 R C 0.056 176.370 176.300 0.024 0.000 1.086 164 R CA -0.626 55.480 56.100 0.011 0.000 0.978 164 R CB 1.116 31.418 30.300 0.003 0.000 1.215 164 R HN -0.112 nan 8.270 nan 0.000 0.480 165 T N -1.842 112.728 114.554 0.027 0.000 2.849 165 T HA 0.729 5.079 4.350 0.001 0.000 0.276 165 T C 0.229 174.948 174.700 0.033 0.000 0.971 165 T CA -0.858 61.263 62.100 0.035 0.000 0.949 165 T CB 1.099 69.987 68.868 0.033 0.000 1.093 165 T HN 0.577 nan 8.240 nan 0.000 0.545 166 A N 1.674 124.518 122.820 0.039 0.000 2.316 166 A HA 0.593 4.913 4.320 0.001 0.000 0.284 166 A C -1.380 176.227 177.584 0.039 0.000 1.115 166 A CA -1.737 50.325 52.037 0.042 0.000 0.812 166 A CB 0.202 19.234 19.000 0.053 0.000 1.064 166 A HN 0.782 nan 8.150 nan 0.000 0.489 167 P HA -0.004 nan 4.420 nan 0.000 0.261 167 P C 1.117 178.432 177.300 0.026 0.000 1.268 167 P CA 0.995 64.117 63.100 0.037 0.000 0.833 167 P CB 0.003 31.728 31.700 0.043 0.000 1.231 168 T N -0.357 114.210 114.554 0.022 0.000 2.897 168 T HA -0.176 4.174 4.350 0.001 0.000 0.271 168 T C 1.737 176.442 174.700 0.009 0.000 1.084 168 T CA 1.240 63.349 62.100 0.016 0.000 1.123 168 T CB -1.415 67.461 68.868 0.013 0.000 0.865 168 T HN 0.109 nan 8.240 nan 0.000 0.496 169 L N -0.180 121.047 121.223 0.008 0.000 2.633 169 L HA 0.270 4.610 4.340 0.001 0.000 0.235 169 L C 1.227 178.089 176.870 -0.013 0.000 1.163 169 L CA 1.070 55.906 54.840 -0.007 0.000 0.859 169 L CB -0.979 41.080 42.059 -0.001 0.000 0.973 169 L HN 0.116 nan 8.230 nan 0.000 0.451 170 N N -0.174 118.527 118.700 0.001 0.000 2.238 170 N HA 0.031 4.771 4.740 0.001 0.000 0.222 170 N C 1.273 176.795 175.510 0.019 0.000 1.133 170 N CA 0.866 53.917 53.050 0.002 0.000 0.854 170 N CB 0.233 38.724 38.487 0.006 0.000 1.041 170 N HN 0.619 nan 8.380 nan 0.000 0.510 171 T N -1.539 113.030 114.554 0.025 0.000 2.915 171 T HA -0.015 4.335 4.350 0.001 0.000 0.269 171 T C 1.323 176.090 174.700 0.112 0.000 1.071 171 T CA 0.790 62.929 62.100 0.065 0.000 1.132 171 T CB -0.194 68.706 68.868 0.055 0.000 0.878 171 T HN 0.216 nan 8.240 nan 0.000 0.479 172 A N 0.980 123.815 122.820 0.026 0.000 2.665 172 A HA -0.146 4.174 4.320 0.001 0.000 0.301 172 A C 0.393 177.865 177.584 -0.187 0.000 1.509 172 A CA 0.595 52.610 52.037 -0.037 0.000 0.789 172 A CB -2.661 16.347 19.000 0.013 0.000 1.024 172 A HN 0.767 nan 8.150 nan 0.000 0.460 173 I N 0.207 120.658 120.570 -0.199 0.000 2.618 173 I HA 0.153 4.324 4.170 0.001 0.000 0.284 173 I C -1.720 174.074 176.117 -0.539 0.000 1.146 173 I CA -1.731 59.294 61.300 -0.459 0.000 1.425 173 I CB 0.415 38.337 38.000 -0.129 0.000 1.383 173 I HN 0.127 nan 8.210 nan 0.000 0.562 174 P HA 0.005 nan 4.420 nan 0.000 0.262 174 P C 0.829 177.955 177.300 -0.290 0.000 1.182 174 P CA 0.761 63.576 63.100 -0.475 0.000 0.761 174 P CB 0.577 32.013 31.700 -0.441 0.000 0.795 175 G N 2.169 110.823 108.800 -0.243 0.000 2.205 175 G HA2 -0.248 3.712 3.960 0.001 0.000 0.261 175 G HA3 -0.248 3.712 3.960 0.001 0.000 0.261 175 G C 0.236 175.049 174.900 -0.145 0.000 0.980 175 G CA 0.043 45.038 45.100 -0.175 0.000 0.632 175 G HN 0.626 nan 8.290 nan 0.000 0.533 176 D N 1.261 121.566 120.400 -0.159 0.000 2.343 176 D HA 0.370 5.010 4.640 0.001 0.000 0.255 176 D C -0.014 176.219 176.300 -0.112 0.000 1.187 176 D CA -1.433 52.495 54.000 -0.119 0.000 0.875 176 D CB 1.433 42.164 40.800 -0.116 0.000 1.136 176 D HN 0.219 nan 8.370 nan 0.000 0.469 177 P HA -0.020 nan 4.420 nan 0.000 0.231 177 P C -0.034 177.214 177.300 -0.087 0.000 1.168 177 P CA 0.126 63.176 63.100 -0.083 0.000 0.779 177 P CB 0.470 32.131 31.700 -0.064 0.000 0.844 178 R N 1.917 122.367 120.500 -0.082 0.000 2.585 178 R HA 0.036 4.376 4.340 0.001 0.000 0.275 178 R C 0.412 176.645 176.300 -0.111 0.000 1.018 178 R CA 0.341 56.390 56.100 -0.084 0.000 1.072 178 R CB -0.686 29.577 30.300 -0.062 0.000 0.953 178 R HN 0.117 nan 8.270 nan 0.000 0.419 179 D N 0.368 120.679 120.400 -0.147 0.000 2.689 179 D HA -0.171 4.470 4.640 0.001 0.000 0.237 179 D C -0.287 175.886 176.300 -0.211 0.000 1.148 179 D CA 1.675 55.554 54.000 -0.201 0.000 0.656 179 D CB -1.051 39.672 40.800 -0.127 0.000 1.050 179 D HN 0.753 nan 8.370 nan 0.000 0.426 180 T N -3.766 110.660 114.554 -0.214 0.000 2.907 180 T HA 0.780 5.130 4.350 0.001 0.000 0.290 180 T C 0.025 174.651 174.700 -0.123 0.000 1.066 180 T CA -0.415 61.601 62.100 -0.140 0.000 1.012 180 T CB 3.646 72.462 68.868 -0.086 0.000 1.184 180 T HN 0.090 nan 8.240 nan 0.000 0.522 181 T N -0.188 114.378 114.554 0.021 0.000 2.658 181 T HA 0.649 4.999 4.350 0.001 0.000 0.305 181 T C -1.296 173.534 174.700 0.216 0.000 1.551 181 T CA -0.134 62.033 62.100 0.112 0.000 0.985 181 T CB 1.164 70.144 68.868 0.187 0.000 1.731 181 T HN 1.298 nan 8.240 nan 0.000 0.486 182 T N 0.201 114.882 114.554 0.212 0.000 2.940 182 T HA 0.622 4.972 4.350 0.001 0.000 0.288 182 T C -2.197 172.607 174.700 0.174 0.000 1.033 182 T CA -1.765 60.476 62.100 0.235 0.000 1.033 182 T CB 1.451 70.413 68.868 0.157 0.000 1.079 182 T HN 0.274 nan 8.240 nan 0.000 0.496 183 P HA -0.072 nan 4.420 nan 0.000 0.215 183 P C 1.671 178.937 177.300 -0.056 0.000 1.157 183 P CA 0.360 63.404 63.100 -0.093 0.000 0.868 183 P CB 0.005 31.611 31.700 -0.157 0.000 0.788 184 L N -0.349 120.873 121.223 -0.002 0.000 2.046 184 L HA -0.092 4.249 4.340 0.001 0.000 0.208 184 L C 2.220 179.095 176.870 0.008 0.000 1.077 184 L CA 2.066 56.904 54.840 -0.004 0.000 0.747 184 L CB -1.607 40.459 42.059 0.012 0.000 0.896 184 L HN -0.124 nan 8.230 nan 0.000 0.432 185 A N -0.856 121.989 122.820 0.042 0.000 1.883 185 A HA -0.281 4.040 4.320 0.001 0.000 0.217 185 A C 2.331 179.949 177.584 0.057 0.000 1.186 185 A CA 2.355 54.427 52.037 0.057 0.000 0.624 185 A CB -0.726 18.332 19.000 0.097 0.000 0.822 185 A HN 0.529 nan 8.150 nan 0.000 0.444 186 M N -0.013 119.631 119.600 0.073 0.000 2.175 186 M HA 0.058 4.539 4.480 0.001 0.000 0.264 186 M C 2.107 178.404 176.300 -0.006 0.000 1.063 186 M CA 1.454 56.797 55.300 0.072 0.000 1.119 186 M CB -0.641 32.021 32.600 0.102 0.000 1.377 186 M HN 0.382 nan 8.290 nan 0.000 0.415 187 A N -0.470 122.321 122.820 -0.049 0.000 1.898 187 A HA -0.214 4.106 4.320 0.001 0.000 0.216 187 A C 2.046 179.596 177.584 -0.057 0.000 1.181 187 A CA 1.812 53.804 52.037 -0.076 0.000 0.620 187 A CB -0.748 18.197 19.000 -0.091 0.000 0.819 187 A HN 0.677 nan 8.150 nan 0.000 0.442 188 Q N -0.962 118.815 119.800 -0.037 0.000 2.050 188 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 188 Q C 2.167 178.145 176.000 -0.038 0.000 0.980 188 Q CA 1.924 57.706 55.803 -0.036 0.000 0.840 188 Q CB -0.457 28.267 28.738 -0.023 0.000 0.898 188 Q HN 0.633 nan 8.270 nan 0.000 0.424 189 T N 1.432 115.969 114.554 -0.029 0.000 2.821 189 T HA -0.105 4.245 4.350 0.001 0.000 0.267 189 T C 1.724 176.405 174.700 -0.031 0.000 1.046 189 T CA 0.780 62.855 62.100 -0.042 0.000 1.139 189 T CB -0.188 68.651 68.868 -0.047 0.000 0.871 189 T HN 0.096 nan 8.240 nan 0.000 0.454 190 L N 1.480 122.691 121.223 -0.020 0.000 2.131 190 L HA 0.060 4.400 4.340 0.001 0.000 0.210 190 L C 2.279 179.130 176.870 -0.031 0.000 1.092 190 L CA 1.765 56.598 54.840 -0.012 0.000 0.759 190 L CB -0.495 41.551 42.059 -0.021 0.000 0.903 190 L HN 0.092 nan 8.230 nan 0.000 0.435 191 K N -0.723 119.645 120.400 -0.053 0.000 2.025 191 K HA -0.232 4.088 4.320 0.001 0.000 0.207 191 K C 2.088 178.665 176.600 -0.039 0.000 1.049 191 K CA 1.482 57.730 56.287 -0.066 0.000 0.933 191 K CB -0.241 32.214 32.500 -0.076 0.000 0.714 191 K HN 0.337 nan 8.250 nan 0.000 0.438 192 N N 1.051 119.730 118.700 -0.034 0.000 2.149 192 N HA -0.150 4.591 4.740 0.001 0.000 0.188 192 N C 1.762 177.268 175.510 -0.007 0.000 1.019 192 N CA 1.291 54.325 53.050 -0.028 0.000 0.857 192 N CB -0.154 38.305 38.487 -0.046 0.000 0.997 192 N HN 0.230 nan 8.380 nan 0.000 0.426 193 L N -0.487 120.739 121.223 0.005 0.000 2.072 193 L HA -0.083 4.258 4.340 0.001 0.000 0.205 193 L C 2.258 179.163 176.870 0.058 0.000 1.079 193 L CA 1.658 56.525 54.840 0.045 0.000 0.752 193 L CB -0.603 41.496 42.059 0.067 0.000 0.906 193 L HN 0.385 nan 8.230 nan 0.000 0.436 194 T N -3.737 110.847 114.554 0.050 0.000 3.031 194 T HA 0.110 4.461 4.350 0.001 0.000 0.254 194 T C 1.445 176.196 174.700 0.086 0.000 1.060 194 T CA 0.312 62.462 62.100 0.083 0.000 1.135 194 T CB 0.119 69.042 68.868 0.092 0.000 0.896 194 T HN 0.203 nan 8.240 nan 0.000 0.472 195 L N -0.000 121.243 121.223 0.034 0.000 3.086 195 L HA 0.539 4.879 4.340 0.001 0.000 0.274 195 L C 1.395 178.273 176.870 0.013 0.000 1.184 195 L CA -0.324 54.534 54.840 0.030 0.000 1.002 195 L CB 0.632 42.679 42.059 -0.020 0.000 1.383 195 L HN 0.412 nan 8.230 nan 0.000 0.582 196 G N -0.091 108.712 108.800 0.006 0.000 3.135 196 G HA2 0.247 4.207 3.960 0.001 0.000 0.159 196 G HA3 0.247 4.207 3.960 0.001 0.000 0.159 196 G C 0.313 175.215 174.900 0.004 0.000 1.244 196 G CA -0.319 44.780 45.100 -0.001 0.000 0.965 196 G HN -0.033 nan 8.290 nan 0.000 0.599 197 K N 0.234 120.631 120.400 -0.004 0.000 2.459 197 K HA 0.205 4.525 4.320 0.001 0.000 0.193 197 K C 2.319 178.920 176.600 0.002 0.000 1.030 197 K CA 0.657 56.943 56.287 -0.002 0.000 1.026 197 K CB 0.239 32.733 32.500 -0.009 0.000 0.809 197 K HN 0.302 nan 8.250 nan 0.000 0.504 198 A N 1.681 124.502 122.820 0.001 0.000 1.883 198 A HA -0.066 4.254 4.320 0.001 0.000 0.217 198 A C 1.081 178.704 177.584 0.065 0.000 1.186 198 A CA 1.116 53.160 52.037 0.012 0.000 0.624 198 A CB -0.251 18.751 19.000 0.003 0.000 0.822 198 A HN 0.164 nan 8.150 nan 0.000 0.444 199 L N -2.167 119.095 121.223 0.065 0.000 2.319 199 L HA 0.663 5.004 4.340 0.001 0.000 0.267 199 L C 0.424 177.315 176.870 0.036 0.000 1.011 199 L CA -0.933 53.949 54.840 0.070 0.000 0.818 199 L CB 1.764 43.867 42.059 0.074 0.000 1.316 199 L HN 0.228 nan 8.230 nan 0.000 0.432 200 A N 0.464 123.300 122.820 0.026 0.000 2.425 200 A HA 0.119 4.439 4.320 0.001 0.000 0.242 200 A C 1.020 178.601 177.584 -0.005 0.000 1.077 200 A CA -0.085 51.957 52.037 0.009 0.000 0.781 200 A CB 0.480 19.482 19.000 0.003 0.000 1.020 200 A HN 0.861 nan 8.150 nan 0.000 0.494 201 E N 0.982 121.176 120.200 -0.010 0.000 2.065 201 E HA -0.187 4.164 4.350 0.001 0.000 0.201 201 E C 1.850 178.427 176.600 -0.039 0.000 1.016 201 E CA 2.765 59.154 56.400 -0.019 0.000 0.818 201 E CB -0.711 28.977 29.700 -0.019 0.000 0.749 201 E HN 0.747 nan 8.360 nan 0.000 0.453 202 T N 0.330 114.856 114.554 -0.047 0.000 2.720 202 T HA -0.175 4.176 4.350 0.001 0.000 0.268 202 T C 1.785 176.425 174.700 -0.100 0.000 1.037 202 T CA 1.634 63.690 62.100 -0.073 0.000 1.144 202 T CB -0.274 68.553 68.868 -0.069 0.000 0.864 202 T HN 0.176 nan 8.240 nan 0.000 0.444 203 Q N 0.535 120.288 119.800 -0.078 0.000 2.079 203 Q HA 0.066 4.406 4.340 0.001 0.000 0.200 203 Q C 2.348 178.295 176.000 -0.089 0.000 0.974 203 Q CA 1.097 56.844 55.803 -0.093 0.000 0.840 203 Q CB -0.276 28.438 28.738 -0.040 0.000 0.898 203 Q HN 0.407 nan 8.270 nan 0.000 0.430 204 R N 0.121 120.597 120.500 -0.042 0.000 2.083 204 R HA -0.139 4.201 4.340 0.001 0.000 0.237 204 R C 1.974 178.248 176.300 -0.043 0.000 1.137 204 R CA 1.498 57.589 56.100 -0.014 0.000 0.951 204 R CB -0.351 29.955 30.300 0.010 0.000 0.851 204 R HN 0.280 nan 8.270 nan 0.000 0.434 205 A N 0.651 123.427 122.820 -0.074 0.000 1.933 205 A HA -0.233 4.088 4.320 0.001 0.000 0.218 205 A C 2.071 179.545 177.584 -0.182 0.000 1.175 205 A CA 1.609 53.586 52.037 -0.101 0.000 0.628 205 A CB -0.541 18.397 19.000 -0.102 0.000 0.814 205 A HN 0.482 nan 8.150 nan 0.000 0.444 206 Q N -0.486 119.150 119.800 -0.273 0.000 2.084 206 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 206 Q C 1.852 177.482 176.000 -0.617 0.000 0.978 206 Q CA 1.808 57.286 55.803 -0.541 0.000 0.844 206 Q CB -0.556 27.791 28.738 -0.651 0.000 0.898 206 Q HN 0.513 nan 8.270 nan 0.000 0.426 207 L N -0.569 120.475 121.223 -0.297 0.000 2.046 207 L HA -0.095 4.245 4.340 0.001 0.000 0.208 207 L C 2.092 179.010 176.870 0.080 0.000 1.077 207 L CA 1.518 56.354 54.840 -0.007 0.000 0.747 207 L CB -0.715 41.401 42.059 0.094 0.000 0.896 207 L HN 0.154 nan 8.230 nan 0.000 0.432 208 V N -0.641 119.292 119.914 0.032 0.000 2.343 208 V HA -0.305 3.815 4.120 0.001 0.000 0.247 208 V C 2.486 178.606 176.094 0.044 0.000 1.051 208 V CA 2.227 64.584 62.300 0.095 0.000 1.036 208 V CB -1.034 30.834 31.823 0.075 0.000 0.654 208 V HN 0.554 nan 8.190 nan 0.000 0.451 209 T N -1.255 113.261 114.554 -0.063 0.000 2.720 209 T HA -0.223 4.128 4.350 0.001 0.000 0.268 209 T C 1.577 176.337 174.700 0.100 0.000 1.037 209 T CA 1.721 63.785 62.100 -0.059 0.000 1.144 209 T CB -0.327 68.440 68.868 -0.168 0.000 0.864 209 T HN 0.506 nan 8.240 nan 0.000 0.444 210 W N 1.339 122.656 121.300 0.028 0.000 2.355 210 W HA 0.102 4.762 4.660 0.001 0.000 0.309 210 W C 2.138 178.682 176.519 0.042 0.000 1.206 210 W CA 0.187 57.553 57.345 0.036 0.000 1.284 210 W CB -1.368 28.118 29.460 0.044 0.000 1.145 210 W HN 0.282 nan 8.180 nan 0.000 0.502 211 L N 0.203 121.606 121.223 0.301 0.000 2.046 211 L HA -0.221 4.119 4.340 0.001 0.000 0.208 211 L C 2.406 179.377 176.870 0.168 0.000 1.077 211 L CA 1.462 56.429 54.840 0.212 0.000 0.747 211 L CB -0.859 41.331 42.059 0.218 0.000 0.896 211 L HN -0.095 nan 8.230 nan 0.000 0.432 212 K N -0.108 120.384 120.400 0.152 0.000 2.147 212 K HA -0.092 4.229 4.320 0.001 0.000 0.205 212 K C 1.801 178.447 176.600 0.077 0.000 1.049 212 K CA 1.168 57.517 56.287 0.104 0.000 0.936 212 K CB -0.323 32.186 32.500 0.016 0.000 0.722 212 K HN 0.386 nan 8.250 nan 0.000 0.446 213 G N 1.174 110.028 108.800 0.090 0.000 3.088 213 G HA2 -0.110 3.850 3.960 0.001 0.000 0.212 213 G HA3 -0.110 3.850 3.960 0.001 0.000 0.212 213 G C 0.146 175.049 174.900 0.005 0.000 1.173 213 G CA -0.393 44.744 45.100 0.061 0.000 0.779 213 G HN 0.176 nan 8.290 nan 0.000 0.540 214 N N 0.789 119.496 118.700 0.012 0.000 2.412 214 N HA 0.071 4.811 4.740 0.001 0.000 0.254 214 N C 1.616 177.065 175.510 -0.102 0.000 1.232 214 N CA 1.022 54.040 53.050 -0.053 0.000 0.880 214 N CB 1.059 39.548 38.487 0.003 0.000 1.076 214 N HN 0.037 nan 8.380 nan 0.000 0.458 215 T N -2.073 112.351 114.554 -0.216 0.000 3.001 215 T HA 0.004 4.354 4.350 0.001 0.000 0.251 215 T C 1.322 175.962 174.700 -0.101 0.000 1.040 215 T CA 0.635 62.621 62.100 -0.190 0.000 0.985 215 T CB -0.501 68.152 68.868 -0.359 0.000 1.011 215 T HN 0.550 nan 8.240 nan 0.000 0.509 216 T N -1.540 112.965 114.554 -0.081 0.000 3.107 216 T HA 0.340 4.691 4.350 0.001 0.000 0.249 216 T C 1.641 176.338 174.700 -0.005 0.000 1.096 216 T CA 0.377 62.462 62.100 -0.025 0.000 1.012 216 T CB -0.151 68.711 68.868 -0.011 0.000 0.977 216 T HN 0.392 nan 8.240 nan 0.000 0.527 217 G N 0.353 109.152 108.800 -0.001 0.000 3.690 217 G HA2 0.314 4.274 3.960 0.001 0.000 0.283 217 G HA3 0.314 4.274 3.960 0.001 0.000 0.283 217 G C 1.138 176.046 174.900 0.013 0.000 1.057 217 G CA 0.009 45.117 45.100 0.013 0.000 0.821 217 G HN 0.424 nan 8.290 nan 0.000 0.526 218 S N 1.285 116.990 115.700 0.009 0.000 2.365 218 S HA -0.179 4.291 4.470 0.001 0.000 0.225 218 S C 2.581 177.184 174.600 0.004 0.000 1.039 218 S CA 1.474 59.679 58.200 0.009 0.000 1.033 218 S CB -0.126 63.079 63.200 0.008 0.000 0.887 218 S HN 0.559 nan 8.310 nan 0.000 0.447 219 A N 0.635 123.456 122.820 0.002 0.000 2.238 219 A HA 0.285 4.605 4.320 0.001 0.000 0.208 219 A C 1.695 179.274 177.584 -0.009 0.000 1.177 219 A CA 0.303 52.337 52.037 -0.005 0.000 0.804 219 A CB -0.138 18.859 19.000 -0.004 0.000 0.823 219 A HN 0.369 nan 8.150 nan 0.000 0.482 220 S N -0.619 115.080 115.700 -0.001 0.000 2.713 220 S HA 0.298 4.768 4.470 0.001 0.000 0.213 220 S C 1.563 176.158 174.600 -0.009 0.000 1.176 220 S CA -0.001 58.197 58.200 -0.003 0.000 1.256 220 S CB -0.397 62.811 63.200 0.014 0.000 0.951 220 S HN 0.337 nan 8.310 nan 0.000 0.506 221 I N 1.682 122.250 120.570 -0.002 0.000 2.145 221 I HA -0.289 3.882 4.170 0.001 0.000 0.244 221 I C 2.649 178.770 176.117 0.006 0.000 1.075 221 I CA 1.517 62.814 61.300 -0.005 0.000 1.332 221 I CB -0.427 37.571 38.000 -0.002 0.000 1.033 221 I HN 0.377 nan 8.210 nan 0.000 0.410 222 R N 0.616 121.129 120.500 0.021 0.000 2.117 222 R HA -0.178 4.162 4.340 0.001 0.000 0.243 222 R C 2.329 178.629 176.300 -0.000 0.000 1.143 222 R CA 1.500 57.618 56.100 0.030 0.000 0.968 222 R CB -0.508 29.816 30.300 0.039 0.000 0.863 222 R HN 0.412 nan 8.270 nan 0.000 0.444 223 A N 0.350 123.163 122.820 -0.013 0.000 2.121 223 A HA -0.022 4.298 4.320 0.001 0.000 0.218 223 A C 1.924 179.478 177.584 -0.049 0.000 1.154 223 A CA 1.430 53.450 52.037 -0.029 0.000 0.679 223 A CB -0.287 18.696 19.000 -0.027 0.000 0.795 223 A HN 0.446 nan 8.150 nan 0.000 0.458 224 G N -0.981 107.787 108.800 -0.052 0.000 3.337 224 G HA2 0.472 4.433 3.960 0.001 0.000 0.246 224 G HA3 0.472 4.433 3.960 0.001 0.000 0.246 224 G C 0.135 174.970 174.900 -0.108 0.000 1.131 224 G CA -0.205 44.852 45.100 -0.072 0.000 0.773 224 G HN 0.326 nan 8.290 nan 0.000 0.544 225 L N -0.312 120.835 121.223 -0.128 0.000 2.323 225 L HA 0.474 4.814 4.340 0.001 0.000 0.265 225 L C -2.408 174.243 176.870 -0.365 0.000 1.012 225 L CA -2.449 52.232 54.840 -0.265 0.000 0.820 225 L CB 1.999 44.002 42.059 -0.094 0.000 1.334 225 L HN -0.224 nan 8.230 nan 0.000 0.427 226 P HA 0.053 nan 4.420 nan 0.000 0.264 226 P C -0.137 176.988 177.300 -0.292 0.000 1.183 226 P CA -0.002 62.747 63.100 -0.585 0.000 0.763 226 P CB 0.507 31.588 31.700 -1.031 0.000 0.807 227 K N 1.008 121.326 120.400 -0.137 0.000 2.280 227 K HA -0.107 4.213 4.320 0.001 0.000 0.202 227 K C 1.726 178.353 176.600 0.046 0.000 1.047 227 K CA 1.665 57.934 56.287 -0.030 0.000 0.942 227 K CB -0.218 32.270 32.500 -0.021 0.000 0.739 227 K HN 0.527 nan 8.250 nan 0.000 0.457 228 S N -0.348 115.395 115.700 0.071 0.000 2.496 228 S HA -0.041 4.430 4.470 0.001 0.000 0.224 228 S C 0.289 175.084 174.600 0.324 0.000 0.996 228 S CA -0.401 57.900 58.200 0.169 0.000 0.927 228 S CB -0.201 63.102 63.200 0.171 0.000 0.774 228 S HN 0.172 nan 8.310 nan 0.000 0.524 229 W N 2.471 123.809 121.300 0.062 0.000 2.210 229 W HA 0.428 5.088 4.660 0.001 0.000 0.330 229 W C -0.023 176.560 176.519 0.108 0.000 1.334 229 W CA -1.649 55.750 57.345 0.090 0.000 1.227 229 W CB 0.082 29.587 29.460 0.076 0.000 1.178 229 W HN -0.120 nan 8.180 nan 0.000 0.560 230 V N 4.998 125.106 119.914 0.323 0.000 2.498 230 V HA 0.420 4.540 4.120 0.001 0.000 0.279 230 V C 0.076 176.416 176.094 0.411 0.000 1.048 230 V CA -0.709 61.748 62.300 0.261 0.000 0.967 230 V CB 0.942 32.836 31.823 0.118 0.000 0.988 230 V HN 0.249 nan 8.190 nan 0.000 0.473 231 V N 3.132 123.246 119.914 0.333 0.000 2.841 231 V HA 0.838 4.959 4.120 0.001 0.000 0.310 231 V C 0.272 176.556 176.094 0.317 0.000 1.090 231 V CA -0.429 62.080 62.300 0.349 0.000 0.930 231 V CB 2.239 34.195 31.823 0.221 0.000 1.014 231 V HN 0.968 nan 8.190 nan 0.000 0.425 232 G N 2.407 111.428 108.800 0.369 0.000 2.590 232 G HA2 0.781 4.742 3.960 0.001 0.000 0.310 232 G HA3 0.781 4.742 3.960 0.001 0.000 0.310 232 G C -1.569 173.433 174.900 0.170 0.000 1.347 232 G CA -0.283 44.988 45.100 0.286 0.000 0.963 232 G HN 0.797 nan 8.290 nan 0.000 0.494 233 D N 0.242 120.718 120.400 0.126 0.000 2.639 233 D HA 0.522 5.162 4.640 0.001 0.000 0.271 233 D C -1.463 174.888 176.300 0.084 0.000 1.254 233 D CA -0.874 53.178 54.000 0.088 0.000 0.810 233 D CB 2.509 43.348 40.800 0.065 0.000 1.351 233 D HN 0.298 nan 8.370 nan 0.000 0.427 234 K N 0.770 121.218 120.400 0.081 0.000 2.578 234 K HA 0.397 4.717 4.320 0.001 0.000 0.250 234 K C -0.706 175.949 176.600 0.091 0.000 0.955 234 K CA -0.304 56.034 56.287 0.086 0.000 0.825 234 K CB 1.319 33.882 32.500 0.106 0.000 1.151 234 K HN 0.590 nan 8.250 nan 0.000 0.432 235 T N -0.082 114.515 114.554 0.073 0.000 2.824 235 T HA 0.817 5.168 4.350 0.001 0.000 0.277 235 T C 0.388 175.136 174.700 0.080 0.000 0.975 235 T CA -0.618 61.528 62.100 0.076 0.000 0.966 235 T CB 1.490 70.385 68.868 0.045 0.000 1.054 235 T HN 0.570 nan 8.240 nan 0.000 0.533 236 G N -0.449 108.398 108.800 0.078 0.000 2.746 236 G HA2 0.557 4.517 3.960 0.001 0.000 0.297 236 G HA3 0.557 4.517 3.960 0.001 0.000 0.297 236 G C -1.384 173.535 174.900 0.032 0.000 1.426 236 G CA -0.783 44.347 45.100 0.049 0.000 0.989 236 G HN 0.788 nan 8.290 nan 0.000 0.520 237 S N -0.896 114.806 115.700 0.003 0.000 2.540 237 S HA 0.938 5.409 4.470 0.001 0.000 0.275 237 S C 0.064 174.662 174.600 -0.004 0.000 1.123 237 S CA -0.147 58.054 58.200 0.002 0.000 0.907 237 S CB 2.075 65.259 63.200 -0.027 0.000 1.081 237 S HN 1.522 nan 8.310 nan 0.000 0.476 241 Y N 0.503 120.783 120.300 -0.034 0.000 3.589 241 Y HA -0.119 4.432 4.550 0.001 0.000 0.218 241 Y C 1.289 177.158 175.900 -0.052 0.000 1.234 241 Y CA 1.285 59.356 58.100 -0.049 0.000 1.576 241 Y CB -1.717 36.701 38.460 -0.069 0.000 1.487 241 Y HN 0.781 nan 8.280 nan 0.000 0.616 242 G N 0.038 108.875 108.800 0.062 0.000 2.361 242 G HA2 -0.345 3.616 3.960 0.001 0.000 0.294 242 G HA3 -0.345 3.616 3.960 0.001 0.000 0.294 242 G C 0.251 175.208 174.900 0.095 0.000 1.004 242 G CA 0.622 45.766 45.100 0.074 0.000 0.870 242 G HN 0.575 nan 8.290 nan 0.000 0.510 243 T N 1.401 116.004 114.554 0.082 0.000 2.817 243 T HA 0.446 4.797 4.350 0.001 0.000 0.295 243 T C 0.520 175.289 174.700 0.115 0.000 0.958 243 T CA 0.942 63.088 62.100 0.076 0.000 1.157 243 T CB 0.845 69.738 68.868 0.042 0.000 0.898 243 T HN 0.318 nan 8.240 nan 0.000 0.536 244 T N 5.567 120.242 114.554 0.200 0.000 2.864 244 T HA 0.450 4.800 4.350 0.001 0.000 0.299 244 T C -0.285 174.551 174.700 0.227 0.000 1.011 244 T CA -1.020 61.203 62.100 0.204 0.000 0.975 244 T CB 0.700 69.723 68.868 0.259 0.000 0.962 244 T HN 0.421 nan 8.240 nan 0.000 0.448 245 N N 2.088 120.899 118.700 0.184 0.000 2.380 245 N HA 0.742 5.483 4.740 0.001 0.000 0.290 245 N C -1.453 174.199 175.510 0.236 0.000 1.236 245 N CA -0.693 52.544 53.050 0.312 0.000 0.780 245 N CB 2.252 40.916 38.487 0.294 0.000 1.438 245 N HN 0.588 nan 8.380 nan 0.000 0.491 246 D N 0.289 120.828 120.400 0.231 0.000 2.878 246 D HA 0.392 5.033 4.640 0.001 0.000 0.211 246 D C -1.293 175.012 176.300 0.008 0.000 1.271 246 D CA -0.464 53.599 54.000 0.105 0.000 0.845 246 D CB 1.200 42.031 40.800 0.053 0.000 1.679 246 D HN 0.494 nan 8.370 nan 0.000 0.536 247 I N 0.012 120.593 120.570 0.019 0.000 2.545 247 I HA 1.000 5.170 4.170 0.001 0.000 0.292 247 I C -1.075 175.032 176.117 -0.016 0.000 1.040 247 I CA -0.763 60.507 61.300 -0.050 0.000 1.068 247 I CB 1.930 39.916 38.000 -0.023 0.000 1.251 247 I HN 0.424 nan 8.210 nan 0.000 0.424 248 A N 4.910 127.697 122.820 -0.054 0.000 2.587 248 A HA 0.832 5.153 4.320 0.001 0.000 0.293 248 A C -1.498 176.015 177.584 -0.119 0.000 1.087 248 A CA -0.657 51.355 52.037 -0.041 0.000 0.692 248 A CB 2.058 21.048 19.000 -0.016 0.000 1.291 248 A HN 0.563 nan 8.150 nan 0.000 0.407 249 V N 1.555 121.375 119.914 -0.155 0.000 2.448 249 V HA 0.510 4.630 4.120 0.001 0.000 0.295 249 V C -0.588 175.206 176.094 -0.499 0.000 1.025 249 V CA -0.175 61.869 62.300 -0.427 0.000 0.859 249 V CB 1.307 32.819 31.823 -0.518 0.000 0.988 249 V HN 0.664 nan 8.190 nan 0.000 0.431 250 I N 3.857 124.087 120.570 -0.567 0.000 2.433 250 I HA 0.399 4.569 4.170 0.001 0.000 0.292 250 I C -0.824 174.983 176.117 -0.517 0.000 1.001 250 I CA -0.363 60.739 61.300 -0.329 0.000 1.119 250 I CB 1.898 39.802 38.000 -0.159 0.000 1.289 250 I HN 0.530 nan 8.210 nan 0.000 0.438 251 W N 7.279 128.468 121.300 -0.185 0.000 2.347 251 W HA 0.345 5.005 4.660 0.000 0.000 0.321 251 W C -2.526 173.729 176.519 -0.440 0.000 0.971 251 W CA -1.585 55.615 57.345 -0.241 0.000 1.508 251 W CB 1.136 30.521 29.460 -0.124 0.000 1.299 251 W HN 0.175 nan 8.180 nan 0.000 0.399 255 N N -0.401 118.376 118.700 0.128 0.000 2.377 255 N HA 0.293 5.033 4.740 0.001 0.000 0.259 255 N C -1.053 174.378 175.510 -0.133 0.000 1.332 255 N CA -0.191 52.884 53.050 0.042 0.000 0.877 255 N CB 0.831 39.346 38.487 0.046 0.000 1.299 255 N HN 0.035 nan 8.380 nan 0.000 0.501 256 H N -0.309 118.729 119.070 -0.054 0.000 2.985 256 H HA 0.671 5.227 4.556 0.001 0.000 0.360 256 H C -0.573 174.709 175.328 -0.076 0.000 1.221 256 H CA -0.980 55.039 56.048 -0.047 0.000 1.121 256 H CB 1.082 30.831 29.762 -0.022 0.000 1.854 256 H HN 0.076 nan 8.280 nan 0.000 0.551 257 A N 1.786 124.646 122.820 0.067 0.000 2.448 257 A HA 0.350 4.670 4.320 0.001 0.000 0.239 257 A C -2.220 175.302 177.584 -0.104 0.000 1.080 257 A CA -0.921 51.111 52.037 -0.008 0.000 0.779 257 A CB -0.545 18.454 19.000 -0.002 0.000 1.026 257 A HN 0.490 nan 8.150 nan 0.000 0.499 258 P HA 0.319 nan 4.420 nan 0.000 0.270 258 P C -0.970 176.103 177.300 -0.378 0.000 1.223 258 P CA 0.216 63.066 63.100 -0.417 0.000 0.785 258 P CB 0.346 31.692 31.700 -0.589 0.000 0.923 259 L N 0.986 121.931 121.223 -0.464 0.000 2.362 259 L HA 0.545 4.885 4.340 0.001 0.000 0.271 259 L C -0.629 176.017 176.870 -0.374 0.000 1.002 259 L CA -1.112 53.485 54.840 -0.406 0.000 0.818 259 L CB 2.151 43.926 42.059 -0.474 0.000 1.298 259 L HN 0.020 nan 8.230 nan 0.000 0.420 260 V N 3.707 123.447 119.914 -0.289 0.000 2.417 260 V HA 0.512 4.632 4.120 0.001 0.000 0.291 260 V C -0.627 175.348 176.094 -0.198 0.000 1.024 260 V CA -0.507 61.649 62.300 -0.240 0.000 0.861 260 V CB 2.049 33.757 31.823 -0.191 0.000 0.985 260 V HN 0.453 nan 8.190 nan 0.000 0.436 261 L N 6.262 127.378 121.223 -0.178 0.000 2.409 261 L HA 0.756 5.097 4.340 0.001 0.000 0.272 261 L C -0.912 175.854 176.870 -0.172 0.000 0.980 261 L CA -0.142 54.601 54.840 -0.161 0.000 0.826 261 L CB 2.144 44.120 42.059 -0.139 0.000 1.268 261 L HN 0.409 nan 8.230 nan 0.000 0.407 262 V N 3.301 123.084 119.914 -0.217 0.000 2.448 262 V HA 0.683 4.803 4.120 0.001 0.000 0.295 262 V C -0.303 175.573 176.094 -0.364 0.000 1.025 262 V CA -0.223 61.863 62.300 -0.357 0.000 0.859 262 V CB 1.976 33.524 31.823 -0.459 0.000 0.988 262 V HN 0.863 nan 8.190 nan 0.000 0.431 263 T N 1.993 116.333 114.554 -0.356 0.000 2.864 263 T HA 0.636 4.986 4.350 0.001 0.000 0.299 263 T C -1.041 173.596 174.700 -0.105 0.000 1.011 263 T CA -0.508 61.469 62.100 -0.205 0.000 0.975 263 T CB 0.484 69.300 68.868 -0.087 0.000 0.962 263 T HN 0.417 nan 8.240 nan 0.000 0.448 264 Y N 2.384 122.570 120.300 -0.190 0.000 2.429 264 Y HA 0.705 5.256 4.550 0.000 0.000 0.342 264 Y C -0.784 175.110 175.900 -0.010 0.000 1.004 264 Y CA -1.658 56.314 58.100 -0.213 0.000 1.075 264 Y CB 2.104 40.211 38.460 -0.589 0.000 1.214 264 Y HN 0.730 nan 8.280 nan 0.000 0.455 265 F N 2.075 122.130 119.950 0.177 0.000 2.574 265 F HA 0.533 5.060 4.527 0.000 0.000 0.313 265 F C -0.875 175.060 175.800 0.226 0.000 1.130 265 F CA -0.387 57.740 58.000 0.211 0.000 0.936 265 F CB 2.101 41.178 39.000 0.128 0.000 1.219 265 F HN 0.347 nan 8.300 nan 0.000 0.445 266 T N 4.438 118.708 114.554 -0.473 0.000 2.883 266 T HA 0.590 4.940 4.350 0.001 0.000 0.301 266 T C -1.465 172.904 174.700 -0.552 0.000 1.158 266 T CA -0.349 61.533 62.100 -0.364 0.000 1.007 266 T CB 1.776 70.583 68.868 -0.102 0.000 1.186 266 T HN 0.754 nan 8.240 nan 0.000 0.499 267 Q N 2.025 121.663 119.800 -0.269 0.000 2.416 267 Q HA 0.445 4.786 4.340 0.001 0.000 0.279 267 Q C -1.753 174.260 176.000 0.022 0.000 1.101 267 Q CA -2.170 53.538 55.803 -0.157 0.000 0.830 267 Q CB 2.163 30.849 28.738 -0.087 0.000 1.402 267 Q HN 0.371 nan 8.270 nan 0.000 0.445 268 P HA -0.140 nan 4.420 nan 0.000 0.225 268 P C -0.416 176.994 177.300 0.184 0.000 1.156 268 P CA 1.192 64.346 63.100 0.090 0.000 0.787 268 P CB 0.383 32.103 31.700 0.033 0.000 0.802 269 E N 0.577 120.840 120.200 0.106 0.000 2.191 269 E HA 0.099 4.449 4.350 0.001 0.000 0.278 269 E C 0.674 177.137 176.600 -0.229 0.000 0.972 269 E CA -0.736 55.658 56.400 -0.011 0.000 0.804 269 E CB 1.750 31.433 29.700 -0.029 0.000 1.110 269 E HN 0.008 nan 8.360 nan 0.000 0.394 270 Q N 2.235 121.685 119.800 -0.582 0.000 2.181 270 Q HA -0.185 4.155 4.340 0.001 0.000 0.205 270 Q C 0.427 176.146 176.000 -0.467 0.000 0.980 270 Q CA 1.756 56.944 55.803 -1.024 0.000 0.862 270 Q CB 0.130 28.383 28.738 -0.809 0.000 0.905 270 Q HN 0.394 nan 8.270 nan 0.000 0.429 271 K N -0.168 120.081 120.400 -0.252 0.000 2.493 271 K HA 0.319 4.639 4.320 0.001 0.000 0.207 271 K C -0.304 176.250 176.600 -0.076 0.000 1.033 271 K CA 0.113 56.317 56.287 -0.138 0.000 1.161 271 K CB 0.976 33.416 32.500 -0.099 0.000 0.873 271 K HN 0.187 nan 8.250 nan 0.000 0.491 272 A N 2.143 124.923 122.820 -0.067 0.000 2.466 272 A HA 0.057 4.377 4.320 0.001 0.000 0.238 272 A C 0.270 177.864 177.584 0.016 0.000 1.074 272 A CA -0.280 51.754 52.037 -0.005 0.000 0.774 272 A CB 0.038 19.052 19.000 0.022 0.000 1.015 272 A HN 0.493 nan 8.150 nan 0.000 0.498 273 E N 0.989 121.213 120.200 0.041 0.000 2.349 273 E HA 0.476 4.826 4.350 0.001 0.000 0.265 273 E C -0.411 176.241 176.600 0.086 0.000 1.064 273 E CA -0.814 55.615 56.400 0.047 0.000 0.886 273 E CB 0.554 30.279 29.700 0.042 0.000 1.036 273 E HN 0.478 nan 8.360 nan 0.000 0.413 274 R N 0.855 121.400 120.500 0.075 0.000 2.641 274 R HA 0.201 4.541 4.340 0.001 0.000 0.269 274 R C -0.152 176.215 176.300 0.112 0.000 1.074 274 R CA -0.119 56.046 56.100 0.108 0.000 1.133 274 R CB 0.558 30.899 30.300 0.068 0.000 1.029 274 R HN 0.449 nan 8.270 nan 0.000 0.488 275 R N 2.956 123.545 120.500 0.148 0.000 2.748 275 R HA 0.185 4.525 4.340 0.001 0.000 0.283 275 R C 0.243 176.522 176.300 -0.035 0.000 1.507 275 R CA -0.188 55.937 56.100 0.042 0.000 1.666 275 R CB 0.556 30.862 30.300 0.010 0.000 1.237 275 R HN 0.586 nan 8.270 nan 0.000 0.633 276 R N 0.576 121.072 120.500 -0.005 0.000 2.193 276 R HA -0.134 4.206 4.340 0.001 0.000 0.229 276 R C 1.321 177.585 176.300 -0.061 0.000 1.110 276 R CA 1.690 57.779 56.100 -0.018 0.000 0.988 276 R CB 0.115 30.415 30.300 -0.001 0.000 0.871 276 R HN 0.427 nan 8.270 nan 0.000 0.458 277 D N 0.984 121.340 120.400 -0.073 0.000 2.178 277 D HA -0.179 4.462 4.640 0.001 0.000 0.201 277 D C 1.667 177.885 176.300 -0.137 0.000 0.980 277 D CA 0.970 54.918 54.000 -0.087 0.000 0.842 277 D CB -0.071 40.685 40.800 -0.073 0.000 0.948 277 D HN 0.137 nan 8.370 nan 0.000 0.472 278 I N 0.937 121.374 120.570 -0.222 0.000 2.315 278 I HA -0.132 4.038 4.170 0.001 0.000 0.248 278 I C 2.636 178.608 176.117 -0.241 0.000 1.117 278 I CA 0.471 61.574 61.300 -0.328 0.000 1.404 278 I CB -0.694 36.872 38.000 -0.724 0.000 1.071 278 I HN 0.085 nan 8.210 nan 0.000 0.419 279 L N 0.504 121.623 121.223 -0.174 0.000 2.056 279 L HA -0.130 4.210 4.340 0.001 0.000 0.207 279 L C 2.814 179.635 176.870 -0.082 0.000 1.078 279 L CA 1.289 56.071 54.840 -0.097 0.000 0.749 279 L CB -0.849 41.188 42.059 -0.037 0.000 0.901 279 L HN 0.147 nan 8.230 nan 0.000 0.433 280 A N 0.322 123.096 122.820 -0.077 0.000 1.933 280 A HA -0.147 4.174 4.320 0.001 0.000 0.218 280 A C 2.554 180.092 177.584 -0.076 0.000 1.175 280 A CA 1.748 53.747 52.037 -0.064 0.000 0.628 280 A CB -0.612 18.353 19.000 -0.058 0.000 0.814 280 A HN 0.399 nan 8.150 nan 0.000 0.444 281 A N -0.145 122.618 122.820 -0.095 0.000 1.898 281 A HA 0.182 4.502 4.320 0.001 0.000 0.216 281 A C 2.510 180.037 177.584 -0.096 0.000 1.181 281 A CA 2.035 54.013 52.037 -0.098 0.000 0.620 281 A CB -1.021 17.909 19.000 -0.116 0.000 0.819 281 A HN 1.052 nan 8.150 nan 0.000 0.442 282 A N -0.158 122.598 122.820 -0.108 0.000 1.933 282 A HA 0.168 4.488 4.320 0.001 0.000 0.218 282 A C 2.484 180.028 177.584 -0.068 0.000 1.175 282 A CA 2.046 54.023 52.037 -0.100 0.000 0.628 282 A CB -0.957 17.979 19.000 -0.106 0.000 0.814 282 A HN 1.036 nan 8.150 nan 0.000 0.444 283 A N -0.205 122.579 122.820 -0.060 0.000 1.902 283 A HA -0.164 4.156 4.320 0.001 0.000 0.217 283 A C 2.133 179.704 177.584 -0.023 0.000 1.181 283 A CA 1.980 53.993 52.037 -0.039 0.000 0.623 283 A CB -0.444 18.535 19.000 -0.035 0.000 0.818 283 A HN 0.557 nan 8.150 nan 0.000 0.443 284 K N -0.272 120.104 120.400 -0.040 0.000 2.057 284 K HA -0.085 4.235 4.320 0.001 0.000 0.207 284 K C 1.825 178.427 176.600 0.003 0.000 1.049 284 K CA 1.499 57.765 56.287 -0.035 0.000 0.931 284 K CB -0.309 32.155 32.500 -0.060 0.000 0.714 284 K HN 0.510 nan 8.250 nan 0.000 0.440 285 I N 1.093 121.653 120.570 -0.017 0.000 2.142 285 I HA -0.260 3.911 4.170 0.001 0.000 0.240 285 I C 2.213 178.371 176.117 0.069 0.000 1.078 285 I CA 1.413 62.711 61.300 -0.003 0.000 1.343 285 I CB -0.283 37.689 38.000 -0.047 0.000 1.046 285 I HN 0.126 nan 8.210 nan 0.000 0.405 286 V N -1.939 118.007 119.914 0.055 0.000 3.217 286 V HA -0.061 4.060 4.120 0.001 0.000 0.264 286 V C 1.886 178.086 176.094 0.177 0.000 1.135 286 V CA 1.606 63.964 62.300 0.097 0.000 1.142 286 V CB -1.282 30.556 31.823 0.024 0.000 0.754 286 V HN 0.577 nan 8.190 nan 0.000 0.484 287 T N -2.898 111.766 114.554 0.182 0.000 3.105 287 T HA 0.184 4.535 4.350 0.001 0.000 0.253 287 T C 0.645 175.627 174.700 0.470 0.000 1.047 287 T CA 0.122 62.402 62.100 0.301 0.000 0.944 287 T CB -0.819 68.179 68.868 0.216 0.000 1.016 287 T HN 0.661 nan 8.240 nan 0.000 0.544 288 H N 1.127 120.334 119.070 0.229 0.000 3.046 288 H HA 0.449 5.005 4.556 0.001 0.000 0.303 288 H C 1.467 176.848 175.328 0.087 0.000 1.002 288 H CA 1.206 57.324 56.048 0.118 0.000 1.460 288 H CB -0.246 29.544 29.762 0.046 0.000 1.493 288 H HN 0.364 nan 8.280 nan 0.000 0.559 289 G N 3.520 112.063 108.800 -0.429 0.000 2.284 289 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 289 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 289 G C 0.066 174.726 174.900 -0.401 0.000 1.009 289 G CA 0.033 44.819 45.100 -0.522 0.000 0.625 289 G HN 0.515 nan 8.290 nan 0.000 0.501 290 F N 0.000 119.891 119.950 -0.098 0.000 2.286 290 F HA 0.000 4.527 4.527 0.001 0.000 0.279 290 F CA 0.000 57.889 58.000 -0.185 0.000 1.383 290 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574