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 1hlp_1_B DATA FIRST_RESID 21 DATA SEQUENCE TKVSVVAAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YXDSNTRVRQ GGYEDTAGSD VVVITAGIPR QPGQTRIDLA GDNAPIMEDI DATA SEQUENCE QSSLDEHNDD YISLTTSNPV DLLNRHLYEA GDRSREQVIG FGGRLDSARF DATA SEQUENCE RYVLSEEFDA PVQNVEGTIL GEHGDAQVPV FSKVRVDGTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEEI VEWDLDDYEQ DLMADAAEKL DATA SEQUENCE SDQYDKIS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.711 174.700 0.019 0.000 1.109 21 T CA 0.000 62.114 62.100 0.024 0.000 1.349 21 T CB 0.000 68.887 68.868 0.032 0.000 0.612 22 K N 0.846 121.258 120.400 0.020 0.000 2.561 22 K HA 0.633 4.954 4.320 0.001 0.000 0.254 22 K C -2.127 174.485 176.600 0.020 0.000 0.942 22 K CA -0.769 55.528 56.287 0.015 0.000 0.818 22 K CB 2.436 34.940 32.500 0.006 0.000 1.306 22 K HN 0.649 nan 8.250 nan 0.000 0.435 23 V N 2.477 122.404 119.914 0.022 0.000 2.540 23 V HA 0.454 4.575 4.120 0.001 0.000 0.302 23 V C -0.480 175.627 176.094 0.022 0.000 1.035 23 V CA -0.696 61.617 62.300 0.023 0.000 0.873 23 V CB 1.956 33.790 31.823 0.019 0.000 0.992 23 V HN 0.838 nan 8.190 nan 0.000 0.428 24 S N 2.799 118.502 115.700 0.005 0.000 2.638 24 S HA 0.754 5.225 4.470 0.001 0.000 0.298 24 S C -0.552 174.031 174.600 -0.028 0.000 1.111 24 S CA -0.655 57.537 58.200 -0.012 0.000 1.027 24 S CB 2.037 65.202 63.200 -0.059 0.000 1.064 24 S HN 0.461 nan 8.310 nan 0.000 0.525 25 V N 2.538 122.421 119.914 -0.052 0.000 2.439 25 V HA 0.198 4.318 4.120 0.001 0.000 0.277 25 V C -0.488 175.526 176.094 -0.134 0.000 1.008 25 V CA -0.607 61.619 62.300 -0.122 0.000 0.846 25 V CB 1.484 33.156 31.823 -0.252 0.000 1.031 25 V HN 0.729 nan 8.190 nan 0.000 0.441 26 V N 4.748 124.597 119.914 -0.108 0.000 2.180 26 V HA 0.417 4.538 4.120 0.001 0.000 0.238 26 V C 1.083 177.125 176.094 -0.088 0.000 1.337 26 V CA 1.314 63.550 62.300 -0.106 0.000 1.338 26 V CB -0.164 31.625 31.823 -0.056 0.000 1.431 26 V HN 1.015 nan 8.190 nan 0.000 0.498 27 A N 3.152 125.884 122.820 -0.147 0.000 2.011 27 A HA 0.460 4.781 4.320 0.001 0.000 0.170 27 A C 1.768 179.267 177.584 -0.141 0.000 1.938 27 A CA 0.773 52.666 52.037 -0.239 0.000 1.498 27 A CB -0.343 18.549 19.000 -0.179 0.000 1.619 27 A HN 0.704 nan 8.150 nan 0.000 0.343 28 A N 0.545 123.332 122.820 -0.055 0.000 2.016 28 A HA 0.432 4.753 4.320 0.001 0.000 0.217 28 A C 1.465 179.021 177.584 -0.047 0.000 1.162 28 A CA 1.305 53.327 52.037 -0.025 0.000 0.662 28 A CB -0.746 18.252 19.000 -0.003 0.000 0.812 28 A HN 1.192 nan 8.150 nan 0.000 0.450 29 G N -0.574 108.188 108.800 -0.063 0.000 2.338 29 G HA2 0.365 4.325 3.960 0.001 0.000 0.295 29 G HA3 0.365 4.325 3.960 0.001 0.000 0.295 29 G C 0.808 175.651 174.900 -0.095 0.000 1.132 29 G CA 0.601 45.661 45.100 -0.066 0.000 0.922 29 G HN 0.486 nan 8.290 nan 0.000 0.427 30 T N 2.227 116.721 114.554 -0.100 0.000 2.142 30 T HA -0.443 3.908 4.350 0.001 0.000 0.179 30 T C 2.251 176.855 174.700 -0.161 0.000 1.682 30 T CA 3.780 65.797 62.100 -0.138 0.000 0.955 30 T CB -1.009 67.766 68.868 -0.155 0.000 0.784 30 T HN 1.016 nan 8.240 nan 0.000 0.441 31 V N 1.949 121.772 119.914 -0.151 0.000 2.453 31 V HA 0.017 4.138 4.120 0.001 0.000 0.252 31 V C 2.738 178.732 176.094 -0.166 0.000 1.068 31 V CA 3.047 65.254 62.300 -0.155 0.000 1.070 31 V CB -1.464 30.283 31.823 -0.127 0.000 0.664 31 V HN 0.864 nan 8.190 nan 0.000 0.461 32 G N -1.013 107.690 108.800 -0.163 0.000 2.422 32 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 32 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 32 G C 1.714 176.444 174.900 -0.284 0.000 1.146 32 G CA 1.023 45.997 45.100 -0.209 0.000 0.769 32 G HN 0.795 nan 8.290 nan 0.000 0.547 33 A N 0.996 123.682 122.820 -0.224 0.000 1.874 33 A HA 0.465 4.785 4.320 0.001 0.000 0.214 33 A C 2.790 180.337 177.584 -0.062 0.000 1.189 33 A CA 1.830 53.747 52.037 -0.200 0.000 0.615 33 A CB -0.739 18.207 19.000 -0.091 0.000 0.830 33 A HN 0.710 nan 8.150 nan 0.000 0.443 34 A N 0.033 122.832 122.820 -0.036 0.000 1.933 34 A HA 0.160 4.480 4.320 0.001 0.000 0.218 34 A C 2.439 180.098 177.584 0.125 0.000 1.175 34 A CA 2.084 54.196 52.037 0.125 0.000 0.628 34 A CB -0.904 18.096 19.000 0.000 0.000 0.814 34 A HN 0.929 nan 8.150 nan 0.000 0.444 35 A N -0.402 122.392 122.820 -0.043 0.000 1.832 35 A HA 0.175 4.496 4.320 0.001 0.000 0.214 35 A C 2.511 180.040 177.584 -0.091 0.000 1.200 35 A CA 1.848 53.827 52.037 -0.096 0.000 0.610 35 A CB -1.629 17.258 19.000 -0.187 0.000 0.842 35 A HN 0.860 nan 8.150 nan 0.000 0.444 36 G N -1.482 107.190 108.800 -0.213 0.000 2.550 36 G HA2 -0.358 3.603 3.960 0.001 0.000 0.222 36 G HA3 -0.358 3.603 3.960 0.001 0.000 0.222 36 G C 1.539 176.512 174.900 0.121 0.000 1.113 36 G CA 1.656 46.605 45.100 -0.251 0.000 0.748 36 G HN 0.680 nan 8.290 nan 0.000 0.585 37 Y N 1.516 121.848 120.300 0.054 0.000 2.206 37 Y HA 0.038 4.589 4.550 0.001 0.000 0.292 37 Y C 2.562 178.513 175.900 0.086 0.000 1.123 37 Y CA 1.599 59.783 58.100 0.141 0.000 1.142 37 Y CB -0.453 38.092 38.460 0.141 0.000 1.006 37 Y HN 0.145 nan 8.280 nan 0.000 0.518 38 N N 0.786 119.316 118.700 -0.283 0.000 2.166 38 N HA -0.181 4.559 4.740 0.001 0.000 0.186 38 N C 1.965 177.329 175.510 -0.244 0.000 1.019 38 N CA 1.792 54.608 53.050 -0.391 0.000 0.856 38 N CB -0.180 38.218 38.487 -0.148 0.000 0.993 38 N HN 0.435 nan 8.380 nan 0.000 0.426 39 I N 1.485 121.976 120.570 -0.131 0.000 2.099 39 I HA -0.289 3.882 4.170 0.001 0.000 0.239 39 I C 2.498 178.567 176.117 -0.080 0.000 1.066 39 I CA 1.260 62.508 61.300 -0.085 0.000 1.324 39 I CB -0.451 37.525 38.000 -0.039 0.000 1.037 39 I HN 0.073 nan 8.210 nan 0.000 0.401 40 A N 0.526 123.327 122.820 -0.033 0.000 1.940 40 A HA -0.211 4.109 4.320 0.001 0.000 0.219 40 A C 2.394 179.942 177.584 -0.060 0.000 1.176 40 A CA 1.401 53.437 52.037 -0.002 0.000 0.631 40 A CB -0.886 18.174 19.000 0.101 0.000 0.814 40 A HN 0.493 nan 8.150 nan 0.000 0.446 41 L N -1.044 120.067 121.223 -0.188 0.000 2.079 41 L HA -0.187 4.153 4.340 0.001 0.000 0.210 41 L C 2.496 179.303 176.870 -0.106 0.000 1.081 41 L CA 1.236 55.976 54.840 -0.167 0.000 0.752 41 L CB -0.263 41.593 42.059 -0.338 0.000 0.896 41 L HN 0.276 nan 8.230 nan 0.000 0.433 42 R N 0.388 120.812 120.500 -0.126 0.000 2.193 42 R HA -0.144 4.197 4.340 0.001 0.000 0.229 42 R C 0.240 176.498 176.300 -0.069 0.000 1.110 42 R CA 0.944 56.981 56.100 -0.105 0.000 0.988 42 R CB -1.312 28.905 30.300 -0.138 0.000 0.871 42 R HN 0.532 nan 8.270 nan 0.000 0.458 43 D N -0.036 120.335 120.400 -0.049 0.000 2.828 43 D HA -0.162 4.478 4.640 0.001 0.000 0.241 43 D C -0.099 176.190 176.300 -0.018 0.000 1.142 43 D CA 0.770 54.759 54.000 -0.019 0.000 0.755 43 D CB -1.160 39.638 40.800 -0.003 0.000 1.014 43 D HN 0.446 nan 8.370 nan 0.000 0.420 44 I N -2.280 118.268 120.570 -0.037 0.000 4.225 44 I HA 0.711 4.882 4.170 0.001 0.000 0.327 44 I C 0.576 176.691 176.117 -0.003 0.000 1.422 44 I CA -0.006 61.271 61.300 -0.038 0.000 1.150 44 I CB 0.603 38.497 38.000 -0.177 0.000 1.192 44 I HN 0.345 nan 8.210 nan 0.000 0.440 45 A N 0.138 122.959 122.820 0.001 0.000 2.498 45 A HA 0.674 4.994 4.320 0.001 0.000 0.298 45 A C -0.551 177.042 177.584 0.014 0.000 1.075 45 A CA -0.389 51.655 52.037 0.012 0.000 0.714 45 A CB 1.232 20.238 19.000 0.011 0.000 1.299 45 A HN 0.101 nan 8.150 nan 0.000 0.407 46 D N 0.062 120.471 120.400 0.014 0.000 2.146 46 D HA 0.078 4.718 4.640 0.001 0.000 0.209 46 D C 0.441 176.744 176.300 0.005 0.000 0.973 46 D CA 1.322 55.327 54.000 0.009 0.000 0.860 46 D CB 0.334 41.139 40.800 0.008 0.000 1.015 46 D HN 0.639 nan 8.370 nan 0.000 0.465 47 E N 0.220 120.423 120.200 0.005 0.000 2.222 47 E HA 0.466 4.817 4.350 0.001 0.000 0.267 47 E C -1.663 174.944 176.600 0.012 0.000 0.884 47 E CA -0.552 55.847 56.400 -0.001 0.000 0.764 47 E CB 1.905 31.600 29.700 -0.009 0.000 1.169 47 E HN -0.228 nan 8.360 nan 0.000 0.413 48 V N 4.888 124.813 119.914 0.018 0.000 2.409 48 V HA 0.265 4.385 4.120 0.001 0.000 0.290 48 V C -0.440 175.703 176.094 0.082 0.000 1.017 48 V CA -0.784 61.560 62.300 0.074 0.000 0.841 48 V CB 1.610 33.514 31.823 0.134 0.000 1.003 48 V HN 0.494 nan 8.190 nan 0.000 0.426 49 V N 5.378 125.351 119.914 0.098 0.000 2.439 49 V HA 0.498 4.619 4.120 0.001 0.000 0.282 49 V C -0.395 175.872 176.094 0.288 0.000 1.039 49 V CA -0.484 61.871 62.300 0.092 0.000 0.913 49 V CB 1.466 33.290 31.823 0.002 0.000 0.983 49 V HN 0.575 nan 8.190 nan 0.000 0.460 50 F N 3.831 123.739 119.950 -0.070 0.000 2.408 50 F HA 0.656 5.184 4.527 0.001 0.000 0.344 50 F C 0.147 175.887 175.800 -0.099 0.000 1.112 50 F CA -1.114 56.843 58.000 -0.071 0.000 1.096 50 F CB 1.674 40.642 39.000 -0.052 0.000 1.129 50 F HN 0.132 nan 8.300 nan 0.000 0.486 51 V N 3.983 123.913 119.914 0.026 0.000 2.638 51 V HA 0.472 4.593 4.120 0.001 0.000 0.306 51 V C -0.394 175.648 176.094 -0.086 0.000 1.052 51 V CA -0.585 61.661 62.300 -0.091 0.000 0.885 51 V CB 1.974 33.637 31.823 -0.266 0.000 0.999 51 V HN 0.814 nan 8.190 nan 0.000 0.424 52 D N 1.456 121.828 120.400 -0.046 0.000 4.725 52 D HA 0.101 4.742 4.640 0.001 0.000 0.263 52 D C 0.235 176.556 176.300 0.034 0.000 1.787 52 D CA 0.298 54.295 54.000 -0.006 0.000 1.071 52 D CB 0.805 41.605 40.800 0.000 0.000 1.722 52 D HN 0.507 nan 8.370 nan 0.000 0.635 53 D N 0.179 120.595 120.400 0.027 0.000 3.786 53 D HA -0.239 4.401 4.640 0.001 0.000 0.174 53 D C 0.873 177.183 176.300 0.017 0.000 1.525 53 D CA 1.507 55.518 54.000 0.019 0.000 0.824 53 D CB -0.327 40.483 40.800 0.017 0.000 0.790 53 D HN 0.256 nan 8.370 nan 0.000 0.449 54 K N -0.434 119.977 120.400 0.020 0.000 2.402 54 K HA 0.041 4.361 4.320 0.001 0.000 0.203 54 K C 0.324 176.935 176.600 0.018 0.000 1.077 54 K CA 0.043 56.340 56.287 0.016 0.000 1.051 54 K CB 0.533 33.042 32.500 0.015 0.000 0.907 54 K HN 0.306 nan 8.250 nan 0.000 0.554 55 E N 1.346 121.558 120.200 0.020 0.000 2.778 55 E HA -0.091 4.259 4.350 0.001 0.000 0.318 55 E C -0.111 176.496 176.600 0.012 0.000 1.309 55 E CA 0.550 56.962 56.400 0.018 0.000 1.419 55 E CB 0.086 29.798 29.700 0.019 0.000 1.150 55 E HN 0.027 nan 8.360 nan 0.000 0.492 56 D N 0.438 120.845 120.400 0.012 0.000 1.769 56 D HA -0.080 4.560 4.640 0.001 0.000 0.521 56 D C 0.548 176.852 176.300 0.007 0.000 0.976 56 D CA 0.405 54.408 54.000 0.006 0.000 1.053 56 D CB -0.059 40.745 40.800 0.006 0.000 1.746 56 D HN 0.197 nan 8.370 nan 0.000 0.532 57 D N 0.037 120.444 120.400 0.012 0.000 2.091 57 D HA -0.070 4.571 4.640 0.001 0.000 0.199 57 D C 1.767 178.084 176.300 0.028 0.000 0.980 57 D CA 1.870 55.878 54.000 0.013 0.000 0.831 57 D CB -0.845 39.962 40.800 0.011 0.000 0.987 57 D HN 0.235 nan 8.370 nan 0.000 0.460 58 T N 1.321 115.900 114.554 0.041 0.000 2.607 58 T HA -0.118 4.232 4.350 0.001 0.000 0.267 58 T C 2.101 176.833 174.700 0.054 0.000 1.049 58 T CA 1.182 63.332 62.100 0.083 0.000 1.162 58 T CB -0.675 68.236 68.868 0.071 0.000 0.863 58 T HN -0.013 nan 8.240 nan 0.000 0.424 59 V N 1.169 121.092 119.914 0.015 0.000 3.440 59 V HA 0.118 4.238 4.120 0.001 0.000 0.274 59 V C 2.028 178.104 176.094 -0.031 0.000 1.207 59 V CA 1.411 63.700 62.300 -0.018 0.000 1.183 59 V CB -0.936 30.879 31.823 -0.012 0.000 0.837 59 V HN 0.691 nan 8.190 nan 0.000 0.532 60 G N -1.492 107.295 108.800 -0.021 0.000 3.651 60 G HA2 0.146 4.106 3.960 0.001 0.000 0.267 60 G HA3 0.146 4.106 3.960 0.001 0.000 0.267 60 G C 0.919 175.792 174.900 -0.044 0.000 1.009 60 G CA 0.014 45.093 45.100 -0.036 0.000 0.866 60 G HN 0.352 nan 8.290 nan 0.000 0.488 61 Q N 0.872 120.666 119.800 -0.010 0.000 2.252 61 Q HA 0.409 4.750 4.340 0.001 0.000 0.195 61 Q C 2.707 178.686 176.000 -0.036 0.000 0.974 61 Q CA 1.510 57.347 55.803 0.057 0.000 0.846 61 Q CB -0.356 28.526 28.738 0.240 0.000 0.943 61 Q HN 0.199 nan 8.270 nan 0.000 0.516 62 A N 0.684 123.366 122.820 -0.229 0.000 1.986 62 A HA -0.157 4.163 4.320 0.001 0.000 0.220 62 A C 2.156 179.539 177.584 -0.336 0.000 1.171 62 A CA 2.070 53.765 52.037 -0.570 0.000 0.640 62 A CB -1.076 17.462 19.000 -0.769 0.000 0.811 62 A HN 0.454 nan 8.150 nan 0.000 0.451 63 A N -0.082 122.572 122.820 -0.276 0.000 1.845 63 A HA -0.200 4.121 4.320 0.001 0.000 0.215 63 A C 1.953 179.112 177.584 -0.707 0.000 1.195 63 A CA 2.002 53.819 52.037 -0.366 0.000 0.616 63 A CB -0.747 18.103 19.000 -0.250 0.000 0.832 63 A HN 0.478 nan 8.150 nan 0.000 0.443 64 D N -0.306 119.806 120.400 -0.480 0.000 2.133 64 D HA -0.152 4.489 4.640 0.001 0.000 0.195 64 D C 2.128 178.270 176.300 -0.262 0.000 0.997 64 D CA 2.296 56.065 54.000 -0.385 0.000 0.840 64 D CB -0.284 40.416 40.800 -0.167 0.000 0.947 64 D HN 0.506 nan 8.370 nan 0.000 0.452 65 T N -1.206 113.250 114.554 -0.163 0.000 2.812 65 T HA -0.100 4.251 4.350 0.001 0.000 0.264 65 T C 1.857 176.569 174.700 0.020 0.000 1.042 65 T CA 0.855 62.948 62.100 -0.012 0.000 1.140 65 T CB -0.409 68.541 68.868 0.138 0.000 0.870 65 T HN 0.038 nan 8.240 nan 0.000 0.445 66 N N 1.598 120.255 118.700 -0.071 0.000 2.094 66 N HA -0.137 4.604 4.740 0.001 0.000 0.191 66 N C 1.777 177.395 175.510 0.181 0.000 1.023 66 N CA 1.547 54.618 53.050 0.035 0.000 0.857 66 N CB -0.465 38.036 38.487 0.023 0.000 1.013 66 N HN 0.710 nan 8.380 nan 0.000 0.426 67 H N -1.176 117.913 119.070 0.031 0.000 2.395 67 H HA 0.027 4.584 4.556 0.001 0.000 0.299 67 H C 2.089 177.457 175.328 0.067 0.000 1.070 67 H CA 0.607 56.683 56.048 0.046 0.000 1.356 67 H CB -0.121 29.654 29.762 0.022 0.000 1.401 67 H HN 0.249 nan 8.280 nan 0.000 0.524 68 G N 1.934 110.831 108.800 0.162 0.000 2.446 68 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 68 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 68 G C 1.739 176.759 174.900 0.201 0.000 1.168 68 G CA 1.332 46.515 45.100 0.138 0.000 0.771 68 G HN 0.485 nan 8.290 nan 0.000 0.551 69 I N -0.612 120.090 120.570 0.220 0.000 2.244 69 I HA 0.336 4.506 4.170 0.001 0.000 0.231 69 I C 2.069 178.301 176.117 0.191 0.000 1.065 69 I CA 0.627 62.041 61.300 0.191 0.000 1.358 69 I CB -1.069 37.022 38.000 0.152 0.000 1.130 69 I HN 0.145 nan 8.210 nan 0.000 0.411 70 A N 0.873 123.791 122.820 0.163 0.000 2.621 70 A HA -0.097 4.223 4.320 0.001 0.000 0.316 70 A C -0.380 177.327 177.584 0.205 0.000 1.789 70 A CA 1.376 53.496 52.037 0.138 0.000 1.345 70 A CB -2.075 16.993 19.000 0.113 0.000 0.723 70 A HN 0.717 nan 8.150 nan 0.000 0.378 74 S N -0.236 115.485 115.700 0.036 0.000 2.715 74 S HA 0.642 5.112 4.470 0.001 0.000 0.284 74 S C -1.228 173.382 174.600 0.017 0.000 1.216 74 S CA -1.140 57.076 58.200 0.028 0.000 0.970 74 S CB 0.571 63.797 63.200 0.043 0.000 1.273 74 S HN 0.512 nan 8.310 nan 0.000 0.509 75 N N -0.885 117.826 118.700 0.017 0.000 2.577 75 N HA 0.654 5.395 4.740 0.001 0.000 0.285 75 N C -1.365 174.149 175.510 0.007 0.000 1.309 75 N CA -0.743 52.313 53.050 0.010 0.000 0.798 75 N CB 1.402 39.895 38.487 0.009 0.000 1.463 75 N HN 0.541 nan 8.380 nan 0.000 0.518 76 T N 0.625 115.177 114.554 -0.003 0.000 2.817 76 T HA 0.338 4.688 4.350 0.001 0.000 0.293 76 T C -0.463 174.217 174.700 -0.034 0.000 0.964 76 T CA -0.463 61.626 62.100 -0.018 0.000 1.085 76 T CB 0.100 68.955 68.868 -0.023 0.000 0.921 76 T HN 0.519 nan 8.240 nan 0.000 0.502 77 R N 2.415 122.871 120.500 -0.072 0.000 2.795 77 R HA 0.806 5.146 4.340 0.001 0.000 0.275 77 R C -2.295 173.870 176.300 -0.225 0.000 0.981 77 R CA -0.660 55.363 56.100 -0.129 0.000 0.917 77 R CB 1.409 31.624 30.300 -0.143 0.000 1.202 77 R HN 0.464 nan 8.270 nan 0.000 0.469 78 V N 4.245 124.006 119.914 -0.255 0.000 3.023 78 V HA 0.286 4.407 4.120 0.001 0.000 0.294 78 V C 0.404 176.369 176.094 -0.214 0.000 1.324 78 V CA -0.947 61.202 62.300 -0.252 0.000 0.979 78 V CB 2.282 34.023 31.823 -0.136 0.000 1.093 78 V HN 0.886 nan 8.190 nan 0.000 0.434 79 R N 2.698 123.073 120.500 -0.208 0.000 3.425 79 R HA -0.035 4.306 4.340 0.001 0.000 0.213 79 R C 0.132 176.402 176.300 -0.051 0.000 1.890 79 R CA 0.238 56.283 56.100 -0.091 0.000 1.589 79 R CB -0.848 29.409 30.300 -0.072 0.000 1.095 79 R HN 0.791 nan 8.270 nan 0.000 0.547 80 Q N 1.044 120.809 119.800 -0.060 0.000 2.383 80 Q HA 0.085 4.425 4.340 0.001 0.000 0.210 80 Q C 1.381 177.346 176.000 -0.058 0.000 0.891 80 Q CA 0.323 56.093 55.803 -0.055 0.000 0.985 80 Q CB -0.060 28.641 28.738 -0.061 0.000 1.409 80 Q HN 0.623 nan 8.270 nan 0.000 0.391 81 G N 1.757 110.531 108.800 -0.043 0.000 3.898 81 G HA2 -0.427 3.533 3.960 0.001 0.000 0.267 81 G HA3 -0.427 3.533 3.960 0.001 0.000 0.267 81 G C 0.754 175.588 174.900 -0.110 0.000 0.909 81 G CA 0.271 45.338 45.100 -0.055 0.000 0.790 81 G HN 0.703 nan 8.290 nan 0.000 1.411 82 G N -1.099 107.668 108.800 -0.055 0.000 2.886 82 G HA2 -0.075 3.885 3.960 0.001 0.000 0.276 82 G HA3 -0.075 3.885 3.960 0.001 0.000 0.276 82 G C 0.546 175.367 174.900 -0.133 0.000 0.382 82 G CA 0.803 45.885 45.100 -0.029 0.000 1.168 82 G HN 0.550 nan 8.290 nan 0.000 0.205 83 Y N 1.250 121.496 120.300 -0.091 0.000 2.333 83 Y HA -0.107 4.444 4.550 0.000 0.000 0.290 83 Y C 2.628 178.246 175.900 -0.470 0.000 1.144 83 Y CA 1.462 59.504 58.100 -0.097 0.000 1.228 83 Y CB -0.314 38.202 38.460 0.094 0.000 0.985 83 Y HN 0.748 nan 8.280 nan 0.000 0.542 84 E N 0.554 120.496 120.200 -0.430 0.000 2.114 84 E HA -0.236 4.115 4.350 0.001 0.000 0.199 84 E C 1.232 177.520 176.600 -0.520 0.000 1.008 84 E CA 2.101 58.029 56.400 -0.786 0.000 0.810 84 E CB -0.191 29.370 29.700 -0.233 0.000 0.739 84 E HN 0.520 nan 8.360 nan 0.000 0.456 85 D N -1.830 118.400 120.400 -0.282 0.000 2.249 85 D HA -0.056 4.585 4.640 0.001 0.000 0.205 85 D C 1.626 177.828 176.300 -0.163 0.000 0.962 85 D CA 1.376 55.269 54.000 -0.179 0.000 0.860 85 D CB -0.073 40.654 40.800 -0.122 0.000 0.955 85 D HN 0.294 nan 8.370 nan 0.000 0.505 86 T N -1.361 113.076 114.554 -0.195 0.000 3.098 86 T HA 0.145 4.496 4.350 0.001 0.000 0.266 86 T C 1.074 175.701 174.700 -0.121 0.000 1.145 86 T CA 0.136 62.143 62.100 -0.155 0.000 1.092 86 T CB -0.384 68.370 68.868 -0.189 0.000 0.908 86 T HN 0.100 nan 8.240 nan 0.000 0.526 87 A N 0.848 123.595 122.820 -0.122 0.000 2.547 87 A HA 0.467 4.788 4.320 0.001 0.000 0.233 87 A C 1.760 179.324 177.584 -0.032 0.000 1.067 87 A CA 0.246 52.265 52.037 -0.030 0.000 0.763 87 A CB -1.160 17.833 19.000 -0.011 0.000 1.007 87 A HN 1.556 nan 8.150 nan 0.000 0.506 88 G N 0.631 109.427 108.800 -0.007 0.000 2.258 88 G HA2 -0.196 3.765 3.960 0.001 0.000 0.274 88 G HA3 -0.196 3.765 3.960 0.001 0.000 0.274 88 G C 0.496 175.393 174.900 -0.005 0.000 1.021 88 G CA 0.738 45.839 45.100 0.000 0.000 0.798 88 G HN 1.148 nan 8.290 nan 0.000 0.507 89 S N -1.107 114.576 115.700 -0.028 0.000 2.617 89 S HA 0.460 4.931 4.470 0.001 0.000 0.269 89 S C 1.039 175.666 174.600 0.046 0.000 1.292 89 S CA -0.178 58.015 58.200 -0.012 0.000 1.010 89 S CB 0.968 64.135 63.200 -0.055 0.000 0.944 89 S HN 0.259 nan 8.310 nan 0.000 0.536 90 D N 0.482 120.917 120.400 0.058 0.000 2.379 90 D HA 0.235 4.876 4.640 0.001 0.000 0.218 90 D C -0.467 175.896 176.300 0.105 0.000 1.006 90 D CA 0.792 54.840 54.000 0.080 0.000 0.893 90 D CB 0.596 41.427 40.800 0.052 0.000 1.019 90 D HN 0.249 nan 8.370 nan 0.000 0.503 91 V N 0.871 120.842 119.914 0.095 0.000 2.817 91 V HA 0.316 4.437 4.120 0.001 0.000 0.303 91 V C -0.738 175.412 176.094 0.093 0.000 1.151 91 V CA -0.834 61.523 62.300 0.096 0.000 0.929 91 V CB 2.879 34.731 31.823 0.047 0.000 1.030 91 V HN -0.303 nan 8.190 nan 0.000 0.427 92 V N 4.759 124.754 119.914 0.136 0.000 2.448 92 V HA 0.508 4.629 4.120 0.001 0.000 0.295 92 V C -0.201 175.922 176.094 0.049 0.000 1.025 92 V CA -0.680 61.677 62.300 0.094 0.000 0.859 92 V CB 2.081 34.004 31.823 0.165 0.000 0.988 92 V HN 0.625 nan 8.190 nan 0.000 0.431 93 V N 6.306 126.215 119.914 -0.008 0.000 2.465 93 V HA 0.427 4.547 4.120 0.001 0.000 0.279 93 V C 0.137 176.206 176.094 -0.041 0.000 1.045 93 V CA -0.226 62.046 62.300 -0.047 0.000 0.938 93 V CB 1.557 33.319 31.823 -0.102 0.000 0.986 93 V HN 0.685 nan 8.190 nan 0.000 0.467 94 I N 4.629 125.183 120.570 -0.027 0.000 2.620 94 I HA 0.143 4.313 4.170 0.001 0.000 0.280 94 I C 1.205 177.306 176.117 -0.026 0.000 1.143 94 I CA -0.085 61.209 61.300 -0.009 0.000 1.163 94 I CB 1.222 39.244 38.000 0.036 0.000 1.461 94 I HN 0.774 nan 8.210 nan 0.000 0.530 95 T N 0.463 114.981 114.554 -0.060 0.000 3.317 95 T HA 0.323 4.674 4.350 0.001 0.000 0.250 95 T C 0.822 175.503 174.700 -0.033 0.000 1.106 95 T CA -0.307 61.755 62.100 -0.064 0.000 0.986 95 T CB -0.022 68.781 68.868 -0.109 0.000 1.010 95 T HN 0.426 nan 8.240 nan 0.000 0.560 96 A N 0.219 123.034 122.820 -0.008 0.000 2.313 96 A HA 0.817 5.137 4.320 0.001 0.000 0.261 96 A C 0.940 178.540 177.584 0.026 0.000 1.090 96 A CA 0.100 52.145 52.037 0.013 0.000 0.807 96 A CB -0.140 18.881 19.000 0.036 0.000 1.055 96 A HN 1.392 nan 8.150 nan 0.000 0.492 97 G N -1.333 107.485 108.800 0.030 0.000 2.369 97 G HA2 0.356 4.316 3.960 0.001 0.000 0.295 97 G HA3 0.356 4.316 3.960 0.001 0.000 0.295 97 G C -1.255 173.662 174.900 0.027 0.000 1.298 97 G CA -0.540 44.581 45.100 0.036 0.000 0.940 97 G HN 0.892 nan 8.290 nan 0.000 0.536 98 I N 2.299 122.886 120.570 0.028 0.000 2.406 98 I HA 0.367 4.537 4.170 0.001 0.000 0.290 98 I C -1.796 174.332 176.117 0.018 0.000 0.999 98 I CA -1.979 59.334 61.300 0.021 0.000 1.124 98 I CB 2.269 40.283 38.000 0.022 0.000 1.289 98 I HN 0.322 nan 8.210 nan 0.000 0.441 99 P HA 0.027 nan 4.420 nan 0.000 0.265 99 P C -0.338 176.968 177.300 0.010 0.000 1.193 99 P CA -0.263 62.842 63.100 0.009 0.000 0.765 99 P CB 0.784 32.485 31.700 0.002 0.000 0.823 100 R N 2.427 122.933 120.500 0.011 0.000 2.697 100 R HA -0.011 4.329 4.340 0.001 0.000 0.265 100 R C 0.097 176.400 176.300 0.005 0.000 1.009 100 R CA 0.339 56.444 56.100 0.009 0.000 1.099 100 R CB 0.317 30.622 30.300 0.008 0.000 0.965 100 R HN 0.481 nan 8.270 nan 0.000 0.428 101 Q N 3.097 122.899 119.800 0.005 0.000 2.297 101 Q HA 0.283 4.623 4.340 0.001 0.000 0.269 101 Q C -1.766 174.235 176.000 0.001 0.000 1.051 101 Q CA -2.310 53.495 55.803 0.003 0.000 0.869 101 Q CB 1.232 29.972 28.738 0.003 0.000 1.346 101 Q HN 0.433 nan 8.270 nan 0.000 0.457 102 P HA -0.235 nan 4.420 nan 0.000 0.217 102 P C 0.777 178.077 177.300 -0.001 0.000 1.162 102 P CA 2.340 65.440 63.100 -0.000 0.000 0.901 102 P CB 0.176 31.875 31.700 -0.000 0.000 0.793 103 G N -1.635 107.164 108.800 -0.001 0.000 2.670 103 G HA2 -0.187 3.773 3.960 0.001 0.000 0.215 103 G HA3 -0.187 3.773 3.960 0.001 0.000 0.215 103 G C 0.983 175.882 174.900 -0.002 0.000 1.359 103 G CA 1.034 46.133 45.100 -0.002 0.000 0.897 103 G HN 0.163 nan 8.290 nan 0.000 0.552 104 Q N -1.027 118.773 119.800 -0.000 0.000 2.009 104 Q HA -0.262 4.079 4.340 0.001 0.000 0.167 104 Q C 1.115 177.115 176.000 0.000 0.000 0.635 104 Q CA 1.801 57.605 55.803 0.001 0.000 1.542 104 Q CB -2.126 26.614 28.738 0.004 0.000 1.796 104 Q HN 0.730 nan 8.270 nan 0.000 0.751 105 T N -0.322 114.231 114.554 -0.002 0.000 2.797 105 T HA -0.359 3.991 4.350 0.001 0.000 0.451 105 T C 0.841 175.539 174.700 -0.003 0.000 0.776 105 T CA 1.632 63.729 62.100 -0.004 0.000 2.987 105 T CB -0.919 67.945 68.868 -0.006 0.000 1.333 105 T HN 0.661 nan 8.240 nan 0.000 0.423 106 R N 1.060 121.559 120.500 -0.001 0.000 2.567 106 R HA -0.359 3.982 4.340 0.001 0.000 0.270 106 R C 1.946 178.251 176.300 0.008 0.000 0.885 106 R CA 3.154 59.256 56.100 0.003 0.000 0.264 106 R CB -1.488 28.810 30.300 -0.003 0.000 0.580 106 R HN 0.748 nan 8.270 nan 0.000 0.235 107 I N 0.476 121.049 120.570 0.004 0.000 2.103 107 I HA -0.401 3.769 4.170 0.001 0.000 0.241 107 I C 2.056 178.174 176.117 0.002 0.000 1.036 107 I CA 2.231 63.534 61.300 0.005 0.000 1.300 107 I CB -0.696 37.301 38.000 -0.004 0.000 1.010 107 I HN 0.445 nan 8.210 nan 0.000 0.406 108 D N 0.788 121.187 120.400 -0.002 0.000 2.103 108 D HA -0.208 4.433 4.640 0.001 0.000 0.190 108 D C 1.973 178.276 176.300 0.005 0.000 0.997 108 D CA 1.235 55.233 54.000 -0.003 0.000 0.833 108 D CB -0.548 40.250 40.800 -0.003 0.000 0.961 108 D HN 0.191 nan 8.370 nan 0.000 0.447 109 L N 0.897 122.126 121.223 0.010 0.000 2.010 109 L HA -0.274 4.067 4.340 0.001 0.000 0.219 109 L C 2.110 178.995 176.870 0.026 0.000 1.077 109 L CA 2.319 57.170 54.840 0.018 0.000 0.773 109 L CB -1.127 40.943 42.059 0.019 0.000 0.892 109 L HN 0.065 nan 8.230 nan 0.000 0.436 110 A N -0.779 122.057 122.820 0.028 0.000 1.892 110 A HA -0.155 4.165 4.320 0.001 0.000 0.218 110 A C 2.387 179.987 177.584 0.026 0.000 1.188 110 A CA 1.967 54.027 52.037 0.039 0.000 0.631 110 A CB -1.671 17.354 19.000 0.043 0.000 0.822 110 A HN 0.584 nan 8.150 nan 0.000 0.447 111 G N -0.031 108.771 108.800 0.003 0.000 2.476 111 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 111 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 111 G C 1.175 176.077 174.900 0.003 0.000 1.164 111 G CA 1.289 46.379 45.100 -0.017 0.000 0.768 111 G HN 0.537 nan 8.290 nan 0.000 0.560 112 D N 1.260 121.669 120.400 0.015 0.000 2.078 112 D HA -0.112 4.528 4.640 0.001 0.000 0.193 112 D C 2.211 178.537 176.300 0.044 0.000 0.990 112 D CA 0.998 55.013 54.000 0.025 0.000 0.827 112 D CB -0.439 40.374 40.800 0.022 0.000 0.975 112 D HN 0.152 nan 8.370 nan 0.000 0.451 113 N N 1.207 119.939 118.700 0.053 0.000 2.443 113 N HA -0.086 4.655 4.740 0.001 0.000 0.184 113 N C 1.723 177.303 175.510 0.116 0.000 1.037 113 N CA 0.774 53.868 53.050 0.074 0.000 0.896 113 N CB -0.273 38.257 38.487 0.072 0.000 0.959 113 N HN 0.149 nan 8.380 nan 0.000 0.442 114 A N 1.847 124.738 122.820 0.118 0.000 1.873 114 A HA -0.123 4.198 4.320 0.001 0.000 0.218 114 A C -0.141 177.625 177.584 0.304 0.000 1.193 114 A CA 1.549 53.713 52.037 0.212 0.000 0.629 114 A CB -1.495 17.494 19.000 -0.018 0.000 0.826 114 A HN 0.231 nan 8.150 nan 0.000 0.447 115 P HA 0.005 nan 4.420 nan 0.000 0.225 115 P C 1.242 178.603 177.300 0.102 0.000 1.156 115 P CA 0.568 63.758 63.100 0.150 0.000 0.787 115 P CB -0.072 31.681 31.700 0.089 0.000 0.802 116 I N -1.490 119.137 120.570 0.094 0.000 2.142 116 I HA -0.257 3.913 4.170 0.001 0.000 0.240 116 I C 2.272 178.435 176.117 0.076 0.000 1.078 116 I CA 1.489 62.833 61.300 0.073 0.000 1.343 116 I CB -0.803 37.240 38.000 0.072 0.000 1.046 116 I HN -0.077 nan 8.210 nan 0.000 0.405 117 M N 0.471 120.128 119.600 0.095 0.000 2.082 117 M HA -0.234 4.247 4.480 0.001 0.000 0.258 117 M C 2.176 178.491 176.300 0.026 0.000 1.069 117 M CA 1.888 57.231 55.300 0.072 0.000 1.102 117 M CB -1.361 31.293 32.600 0.091 0.000 1.336 117 M HN 0.303 nan 8.290 nan 0.000 0.404 118 E N 0.298 120.500 120.200 0.004 0.000 2.033 118 E HA -0.235 4.115 4.350 0.001 0.000 0.199 118 E C 1.880 178.480 176.600 0.000 0.000 1.011 118 E CA 1.544 57.922 56.400 -0.037 0.000 0.815 118 E CB -0.284 29.419 29.700 0.005 0.000 0.755 118 E HN 0.512 nan 8.360 nan 0.000 0.451 119 D N 1.014 121.423 120.400 0.015 0.000 2.120 119 D HA -0.197 4.443 4.640 0.001 0.000 0.191 119 D C 2.124 178.421 176.300 -0.005 0.000 0.994 119 D CA 1.294 55.289 54.000 -0.008 0.000 0.838 119 D CB -0.205 40.591 40.800 -0.007 0.000 0.976 119 D HN 0.095 nan 8.370 nan 0.000 0.447 120 I N 0.702 121.302 120.570 0.051 0.000 2.143 120 I HA -0.348 3.822 4.170 0.001 0.000 0.245 120 I C 2.861 179.078 176.117 0.165 0.000 1.068 120 I CA 1.530 62.919 61.300 0.148 0.000 1.326 120 I CB -0.436 37.672 38.000 0.179 0.000 1.028 120 I HN 0.283 nan 8.210 nan 0.000 0.412 121 Q N 0.707 120.580 119.800 0.121 0.000 2.002 121 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 121 Q C 2.307 178.388 176.000 0.135 0.000 0.988 121 Q CA 2.659 58.555 55.803 0.155 0.000 0.843 121 Q CB -0.009 28.787 28.738 0.097 0.000 0.908 121 Q HN 0.477 nan 8.270 nan 0.000 0.420 122 S N 0.597 116.331 115.700 0.056 0.000 2.387 122 S HA -0.157 4.314 4.470 0.001 0.000 0.230 122 S C 2.064 176.656 174.600 -0.014 0.000 1.035 122 S CA 1.433 59.643 58.200 0.018 0.000 1.014 122 S CB -0.256 62.934 63.200 -0.017 0.000 0.836 122 S HN 0.399 nan 8.310 nan 0.000 0.466 123 S N 1.844 117.510 115.700 -0.056 0.000 2.387 123 S HA 0.146 4.616 4.470 0.001 0.000 0.226 123 S C 1.759 176.450 174.600 0.152 0.000 1.026 123 S CA 0.585 58.680 58.200 -0.176 0.000 0.972 123 S CB -0.387 62.373 63.200 -0.735 0.000 0.814 123 S HN 0.341 nan 8.310 nan 0.000 0.477 124 L N 1.323 122.694 121.223 0.246 0.000 2.201 124 L HA -0.044 4.296 4.340 0.001 0.000 0.212 124 L C 0.837 177.698 176.870 -0.015 0.000 1.105 124 L CA 0.724 55.665 54.840 0.169 0.000 0.775 124 L CB -0.351 41.792 42.059 0.140 0.000 0.913 124 L HN 0.288 nan 8.230 nan 0.000 0.440 125 D N -0.194 120.246 120.400 0.067 0.000 2.440 125 D HA -0.027 4.614 4.640 0.001 0.000 0.269 125 D C 0.860 177.128 176.300 -0.053 0.000 1.249 125 D CA 0.286 54.313 54.000 0.045 0.000 1.055 125 D CB 0.376 41.230 40.800 0.089 0.000 1.104 125 D HN 0.239 nan 8.370 nan 0.000 0.561 126 E N -0.936 119.200 120.200 -0.106 0.000 3.370 126 E HA -0.328 4.022 4.350 0.001 0.000 0.291 126 E C -0.226 176.043 176.600 -0.552 0.000 0.916 126 E CA 1.320 57.548 56.400 -0.286 0.000 0.981 126 E CB -1.242 28.259 29.700 -0.332 0.000 1.498 126 E HN 0.546 nan 8.360 nan 0.000 0.452 127 H N -1.004 118.056 119.070 -0.016 0.000 3.710 127 H HA 0.238 4.794 4.556 0.001 0.000 0.245 127 H C 0.712 176.013 175.328 -0.045 0.000 1.011 127 H CA 1.129 57.162 56.048 -0.026 0.000 1.098 127 H CB 0.394 30.143 29.762 -0.021 0.000 1.406 127 H HN 0.598 nan 8.280 nan 0.000 0.657 128 N N 0.401 119.116 118.700 0.025 0.000 3.449 128 N HA 0.333 5.073 4.740 0.001 0.000 0.312 128 N C -1.895 173.646 175.510 0.052 0.000 1.582 128 N CA -0.737 52.318 53.050 0.007 0.000 0.850 128 N CB 2.072 40.527 38.487 -0.053 0.000 1.822 128 N HN -0.007 nan 8.380 nan 0.000 0.577 129 D N -3.410 117.082 120.400 0.153 0.000 2.671 129 D HA 0.429 5.070 4.640 0.001 0.000 0.273 129 D C -0.977 175.529 176.300 0.343 0.000 1.264 129 D CA -0.489 53.694 54.000 0.305 0.000 0.788 129 D CB 1.351 42.246 40.800 0.158 0.000 1.324 129 D HN 0.561 nan 8.370 nan 0.000 0.424 130 D N -1.137 119.394 120.400 0.219 0.000 4.173 130 D HA -0.286 4.355 4.640 0.001 0.000 0.206 130 D C 0.242 176.515 176.300 -0.045 0.000 1.143 130 D CA 2.501 56.532 54.000 0.052 0.000 2.351 130 D CB -1.791 39.048 40.800 0.066 0.000 1.180 130 D HN 0.938 nan 8.370 nan 0.000 0.409 131 Y N 1.190 121.497 120.300 0.012 0.000 2.741 131 Y HA -0.110 4.440 4.550 0.002 0.000 0.250 131 Y C 0.127 176.029 175.900 0.002 0.000 1.550 131 Y CA -0.453 57.653 58.100 0.010 0.000 1.192 131 Y CB -1.766 36.706 38.460 0.021 0.000 1.718 131 Y HN 0.198 nan 8.280 nan 0.000 0.302 132 I N 4.127 124.686 120.570 -0.018 0.000 2.948 132 I HA -0.005 4.165 4.170 0.001 0.000 0.303 132 I C 0.562 176.653 176.117 -0.045 0.000 1.224 132 I CA 1.205 62.458 61.300 -0.078 0.000 1.442 132 I CB 0.498 38.482 38.000 -0.026 0.000 1.328 132 I HN 0.752 nan 8.210 nan 0.000 0.578 133 S N 6.804 122.450 115.700 -0.091 0.000 2.539 133 S HA 0.444 4.915 4.470 0.001 0.000 0.235 133 S C -0.626 173.965 174.600 -0.014 0.000 1.326 133 S CA -0.863 57.327 58.200 -0.017 0.000 1.183 133 S CB 0.417 63.593 63.200 -0.040 0.000 1.073 133 S HN 0.568 nan 8.310 nan 0.000 0.480 134 L N 4.347 125.571 121.223 0.003 0.000 2.407 134 L HA 0.441 4.782 4.340 0.001 0.000 0.282 134 L C 0.364 177.239 176.870 0.009 0.000 1.110 134 L CA 0.276 55.121 54.840 0.008 0.000 0.863 134 L CB 0.595 42.657 42.059 0.007 0.000 1.207 134 L HN 0.875 nan 8.230 nan 0.000 0.454 135 T N 0.516 115.085 114.554 0.025 0.000 2.945 135 T HA 0.466 4.816 4.350 0.001 0.000 0.286 135 T C 0.701 175.434 174.700 0.055 0.000 1.025 135 T CA 0.072 62.188 62.100 0.026 0.000 1.039 135 T CB 1.749 70.635 68.868 0.031 0.000 1.068 135 T HN 0.649 nan 8.240 nan 0.000 0.497 136 T N -1.113 113.463 114.554 0.036 0.000 3.058 136 T HA 0.261 4.612 4.350 0.001 0.000 0.278 136 T C 0.368 175.106 174.700 0.064 0.000 0.974 136 T CA -0.260 61.884 62.100 0.074 0.000 0.893 136 T CB -0.281 68.603 68.868 0.027 0.000 1.138 136 T HN 0.563 nan 8.240 nan 0.000 0.529 137 S N 3.501 119.231 115.700 0.050 0.000 3.106 137 S HA -0.015 4.455 4.470 0.001 0.000 0.363 137 S C 1.270 175.915 174.600 0.075 0.000 1.191 137 S CA 0.089 58.322 58.200 0.056 0.000 1.191 137 S CB -0.235 63.002 63.200 0.061 0.000 0.884 137 S HN 0.562 nan 8.310 nan 0.000 0.526 138 N N 4.585 123.336 118.700 0.085 0.000 2.111 138 N HA -0.152 4.588 4.740 0.001 0.000 0.197 138 N C -1.323 174.269 175.510 0.136 0.000 1.011 138 N CA 1.739 54.863 53.050 0.124 0.000 0.880 138 N CB -0.572 37.993 38.487 0.130 0.000 1.031 138 N HN 0.445 nan 8.380 nan 0.000 0.444 139 P HA -0.043 nan 4.420 nan 0.000 0.239 139 P C 1.225 178.580 177.300 0.091 0.000 1.184 139 P CA 0.182 63.331 63.100 0.082 0.000 0.760 139 P CB 0.140 31.878 31.700 0.063 0.000 0.884 140 V N 1.171 121.143 119.914 0.097 0.000 2.512 140 V HA -0.497 3.623 4.120 0.001 0.000 0.177 140 V C 1.735 177.856 176.094 0.045 0.000 1.038 140 V CA 2.809 65.151 62.300 0.070 0.000 1.302 140 V CB -1.270 30.583 31.823 0.051 0.000 1.129 140 V HN 0.260 nan 8.190 nan 0.000 0.483 141 D N -0.545 119.885 120.400 0.049 0.000 2.149 141 D HA -0.220 4.420 4.640 0.001 0.000 0.194 141 D C 1.954 178.255 176.300 0.002 0.000 1.001 141 D CA 2.316 56.330 54.000 0.024 0.000 0.849 141 D CB -0.136 40.693 40.800 0.048 0.000 0.939 141 D HN 0.598 nan 8.370 nan 0.000 0.449 142 L N 0.310 121.549 121.223 0.028 0.000 2.049 142 L HA -0.109 4.232 4.340 0.001 0.000 0.203 142 L C 2.531 179.431 176.870 0.050 0.000 1.074 142 L CA 0.319 55.175 54.840 0.027 0.000 0.749 142 L CB -0.390 41.726 42.059 0.095 0.000 0.907 142 L HN 0.001 nan 8.230 nan 0.000 0.439 143 L N 0.314 121.593 121.223 0.094 0.000 1.990 143 L HA -0.286 4.055 4.340 0.001 0.000 0.213 143 L C 2.389 179.322 176.870 0.105 0.000 1.072 143 L CA 2.184 57.108 54.840 0.140 0.000 0.755 143 L CB -1.808 40.315 42.059 0.108 0.000 0.889 143 L HN 0.437 nan 8.230 nan 0.000 0.432 144 N N 0.409 119.138 118.700 0.048 0.000 2.021 144 N HA -0.284 4.457 4.740 0.001 0.000 0.198 144 N C 2.057 177.568 175.510 0.002 0.000 1.041 144 N CA 2.056 55.115 53.050 0.016 0.000 0.862 144 N CB -0.206 38.277 38.487 -0.007 0.000 1.048 144 N HN 0.205 nan 8.380 nan 0.000 0.427 145 R N -1.132 119.336 120.500 -0.053 0.000 2.096 145 R HA -0.243 4.098 4.340 0.001 0.000 0.240 145 R C 2.229 178.457 176.300 -0.120 0.000 1.139 145 R CA 1.887 57.910 56.100 -0.128 0.000 0.952 145 R CB -0.612 29.474 30.300 -0.357 0.000 0.854 145 R HN 0.490 nan 8.270 nan 0.000 0.436 146 H N 0.417 119.360 119.070 -0.213 0.000 2.387 146 H HA -0.096 4.460 4.556 0.001 0.000 0.299 146 H C 1.867 177.222 175.328 0.045 0.000 1.099 146 H CA 1.877 57.922 56.048 -0.004 0.000 1.315 146 H CB -0.250 29.606 29.762 0.157 0.000 1.380 146 H HN 0.220 nan 8.280 nan 0.000 0.513 147 L N -0.867 120.330 121.223 -0.043 0.000 2.083 147 L HA -0.196 4.145 4.340 0.001 0.000 0.209 147 L C 2.277 179.153 176.870 0.010 0.000 1.083 147 L CA 1.332 56.132 54.840 -0.067 0.000 0.752 147 L CB -0.489 41.565 42.059 -0.007 0.000 0.899 147 L HN 0.324 nan 8.230 nan 0.000 0.433 148 Y N 0.963 121.203 120.300 -0.099 0.000 2.130 148 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 148 Y C 2.515 178.384 175.900 -0.053 0.000 1.124 148 Y CA 1.350 59.400 58.100 -0.083 0.000 1.118 148 Y CB -0.517 37.891 38.460 -0.087 0.000 0.994 148 Y HN 0.127 nan 8.280 nan 0.000 0.497 149 E N 0.832 120.893 120.200 -0.232 0.000 2.048 149 E HA -0.276 4.074 4.350 0.001 0.000 0.202 149 E C 2.415 178.937 176.600 -0.130 0.000 1.021 149 E CA 1.655 57.889 56.400 -0.276 0.000 0.825 149 E CB -1.052 28.669 29.700 0.035 0.000 0.756 149 E HN 0.543 nan 8.360 nan 0.000 0.454 150 A N 1.614 124.377 122.820 -0.095 0.000 1.972 150 A HA -0.031 4.289 4.320 0.001 0.000 0.219 150 A C 1.955 179.490 177.584 -0.081 0.000 1.169 150 A CA 1.785 53.743 52.037 -0.132 0.000 0.635 150 A CB -0.848 17.903 19.000 -0.414 0.000 0.810 150 A HN 0.298 nan 8.150 nan 0.000 0.446 151 G N -0.382 108.386 108.800 -0.053 0.000 3.152 151 G HA2 0.338 4.299 3.960 0.001 0.000 0.157 151 G HA3 0.338 4.299 3.960 0.001 0.000 0.157 151 G C 0.156 175.069 174.900 0.021 0.000 1.786 151 G CA 0.829 45.931 45.100 0.003 0.000 1.055 151 G HN 0.640 nan 8.290 nan 0.000 0.528 152 D N -3.246 117.198 120.400 0.073 0.000 3.360 152 D HA 0.013 4.654 4.640 0.001 0.000 0.383 152 D C 0.211 176.569 176.300 0.096 0.000 1.046 152 D CA -0.462 53.590 54.000 0.088 0.000 0.932 152 D CB -0.476 40.351 40.800 0.045 0.000 1.778 152 D HN 0.259 nan 8.370 nan 0.000 0.293 153 R N 1.162 121.703 120.500 0.069 0.000 2.265 153 R HA 0.522 4.863 4.340 0.001 0.000 0.314 153 R C 0.096 176.373 176.300 -0.039 0.000 1.053 153 R CA -0.562 55.526 56.100 -0.020 0.000 0.931 153 R CB 1.440 31.656 30.300 -0.141 0.000 1.024 153 R HN 0.130 nan 8.270 nan 0.000 0.457 154 S N 1.791 117.452 115.700 -0.065 0.000 2.571 154 S HA -0.121 4.349 4.470 0.001 0.000 0.298 154 S C 1.645 176.039 174.600 -0.343 0.000 1.280 154 S CA -0.002 58.110 58.200 -0.148 0.000 1.052 154 S CB 0.482 63.619 63.200 -0.105 0.000 0.799 154 S HN 0.753 nan 8.310 nan 0.000 0.501 155 R N 3.144 123.278 120.500 -0.610 0.000 2.170 155 R HA -0.140 4.201 4.340 0.001 0.000 0.242 155 R C 1.161 177.235 176.300 -0.377 0.000 1.145 155 R CA 1.819 57.483 56.100 -0.728 0.000 0.984 155 R CB -0.534 29.316 30.300 -0.750 0.000 0.869 155 R HN 0.679 nan 8.270 nan 0.000 0.455 156 E N 1.398 121.444 120.200 -0.257 0.000 2.209 156 E HA -0.213 4.137 4.350 0.001 0.000 0.196 156 E C 1.632 178.138 176.600 -0.157 0.000 0.993 156 E CA 1.347 57.644 56.400 -0.171 0.000 0.819 156 E CB -0.142 29.485 29.700 -0.121 0.000 0.745 156 E HN 0.703 nan 8.360 nan 0.000 0.477 157 Q N 0.104 119.793 119.800 -0.185 0.000 2.391 157 Q HA 0.104 4.444 4.340 0.001 0.000 0.211 157 Q C 0.345 176.233 176.000 -0.186 0.000 0.908 157 Q CA 0.056 55.756 55.803 -0.173 0.000 0.920 157 Q CB 0.965 29.587 28.738 -0.192 0.000 1.056 157 Q HN -0.025 nan 8.270 nan 0.000 0.523 158 V N 2.826 122.612 119.914 -0.214 0.000 2.276 158 V HA 0.198 4.318 4.120 0.001 0.000 0.249 158 V C -0.236 175.775 176.094 -0.139 0.000 1.160 158 V CA 0.182 62.380 62.300 -0.170 0.000 1.042 158 V CB -0.357 31.371 31.823 -0.159 0.000 1.224 158 V HN 0.197 nan 8.190 nan 0.000 0.496 159 I N 3.505 124.015 120.570 -0.100 0.000 2.339 159 I HA 0.569 4.740 4.170 0.001 0.000 0.290 159 I C 0.956 177.049 176.117 -0.039 0.000 0.994 159 I CA -0.204 61.048 61.300 -0.079 0.000 1.191 159 I CB 1.669 39.631 38.000 -0.063 0.000 1.343 159 I HN 0.561 nan 8.210 nan 0.000 0.458 160 G N 5.216 113.988 108.800 -0.047 0.000 2.367 160 G HA2 0.461 4.422 3.960 0.001 0.000 0.314 160 G HA3 0.461 4.422 3.960 0.001 0.000 0.314 160 G C -1.142 173.755 174.900 -0.004 0.000 1.130 160 G CA -0.307 44.785 45.100 -0.014 0.000 0.864 160 G HN 0.437 nan 8.290 nan 0.000 0.486 161 F N 1.479 121.353 119.950 -0.126 0.000 2.377 161 F HA 0.672 5.199 4.527 0.001 0.000 0.328 161 F C 0.935 176.576 175.800 -0.265 0.000 1.094 161 F CA 0.925 58.830 58.000 -0.159 0.000 1.093 161 F CB 2.105 41.026 39.000 -0.132 0.000 1.214 161 F HN 0.790 nan 8.300 nan 0.000 0.518 162 G N 2.292 110.192 108.800 -1.500 0.000 4.444 162 G HA2 -0.050 3.910 3.960 0.001 0.000 0.158 162 G HA3 -0.050 3.910 3.960 0.001 0.000 0.158 162 G C 1.180 175.578 174.900 -0.836 0.000 1.789 162 G CA 0.231 44.542 45.100 -1.315 0.000 0.886 162 G HN 1.176 nan 8.290 nan 0.000 0.284 163 G N 1.337 109.838 108.800 -0.499 0.000 2.631 163 G HA2 -0.285 3.675 3.960 0.001 0.000 0.219 163 G HA3 -0.285 3.675 3.960 0.001 0.000 0.219 163 G C 1.740 176.470 174.900 -0.283 0.000 1.214 163 G CA 2.671 47.603 45.100 -0.281 0.000 0.785 163 G HN 0.796 nan 8.290 nan 0.000 0.596 164 R N 0.390 120.670 120.500 -0.367 0.000 2.165 164 R HA -0.175 4.166 4.340 0.001 0.000 0.254 164 R C 2.370 178.587 176.300 -0.138 0.000 1.153 164 R CA 2.162 58.123 56.100 -0.232 0.000 0.971 164 R CB -1.057 29.154 30.300 -0.149 0.000 0.878 164 R HN 0.448 nan 8.270 nan 0.000 0.449 165 L N 0.315 121.390 121.223 -0.247 0.000 2.007 165 L HA -0.061 4.280 4.340 0.001 0.000 0.205 165 L C 1.511 178.400 176.870 0.032 0.000 1.073 165 L CA 2.250 57.079 54.840 -0.017 0.000 0.744 165 L CB -0.804 41.262 42.059 0.012 0.000 0.898 165 L HN 0.209 nan 8.230 nan 0.000 0.435 166 D N -0.432 119.973 120.400 0.008 0.000 2.133 166 D HA -0.187 4.454 4.640 0.001 0.000 0.195 166 D C 2.129 178.496 176.300 0.111 0.000 0.997 166 D CA 1.710 55.752 54.000 0.069 0.000 0.840 166 D CB -0.173 40.657 40.800 0.051 0.000 0.947 166 D HN 0.427 nan 8.370 nan 0.000 0.452 167 S N 1.088 116.835 115.700 0.078 0.000 2.359 167 S HA -0.172 4.298 4.470 0.001 0.000 0.224 167 S C 2.235 176.910 174.600 0.126 0.000 1.035 167 S CA 1.318 59.592 58.200 0.122 0.000 1.018 167 S CB -0.329 62.894 63.200 0.037 0.000 0.876 167 S HN 0.412 nan 8.310 nan 0.000 0.448 168 A N 2.022 124.899 122.820 0.094 0.000 1.933 168 A HA -0.090 4.230 4.320 0.001 0.000 0.218 168 A C 2.196 179.885 177.584 0.175 0.000 1.175 168 A CA 0.988 53.092 52.037 0.111 0.000 0.628 168 A CB -0.392 18.669 19.000 0.103 0.000 0.814 168 A HN 0.294 nan 8.150 nan 0.000 0.444 169 R N -1.535 119.082 120.500 0.194 0.000 2.070 169 R HA -0.120 4.220 4.340 0.001 0.000 0.233 169 R C 1.992 178.481 176.300 0.315 0.000 1.137 169 R CA 1.498 57.745 56.100 0.245 0.000 0.945 169 R CB -0.946 29.469 30.300 0.192 0.000 0.845 169 R HN 0.574 nan 8.270 nan 0.000 0.430 170 F N 2.375 122.369 119.950 0.074 0.000 2.095 170 F HA -0.177 4.350 4.527 0.000 0.000 0.298 170 F C 2.292 178.122 175.800 0.050 0.000 1.104 170 F CA 1.487 59.507 58.000 0.033 0.000 1.232 170 F CB -0.474 38.505 39.000 -0.035 0.000 0.987 170 F HN -0.091 nan 8.300 nan 0.000 0.475 171 R N -1.450 119.044 120.500 -0.011 0.000 2.091 171 R HA -0.255 4.086 4.340 0.001 0.000 0.238 171 R C 2.181 178.507 176.300 0.043 0.000 1.136 171 R CA 1.872 57.915 56.100 -0.096 0.000 0.959 171 R CB -1.177 29.103 30.300 -0.034 0.000 0.856 171 R HN 0.414 nan 8.270 nan 0.000 0.437 172 Y N 2.099 122.424 120.300 0.042 0.000 2.049 172 Y HA -0.271 4.279 4.550 0.001 0.000 0.277 172 Y C 2.249 178.206 175.900 0.095 0.000 1.143 172 Y CA 1.621 59.762 58.100 0.068 0.000 1.115 172 Y CB -0.814 37.697 38.460 0.084 0.000 0.975 172 Y HN -0.112 nan 8.280 nan 0.000 0.487 173 V N -0.504 119.324 119.914 -0.143 0.000 2.324 173 V HA -0.328 3.792 4.120 0.001 0.000 0.250 173 V C 2.472 178.544 176.094 -0.037 0.000 1.060 173 V CA 2.165 64.357 62.300 -0.179 0.000 1.042 173 V CB -1.509 30.366 31.823 0.087 0.000 0.650 173 V HN 0.512 nan 8.190 nan 0.000 0.450 174 L N 1.601 122.852 121.223 0.047 0.000 2.012 174 L HA -0.190 4.151 4.340 0.001 0.000 0.210 174 L C 3.035 180.032 176.870 0.211 0.000 1.073 174 L CA 2.345 57.266 54.840 0.134 0.000 0.748 174 L CB -0.675 41.309 42.059 -0.125 0.000 0.891 174 L HN 0.657 nan 8.230 nan 0.000 0.431 175 S N -1.375 114.357 115.700 0.053 0.000 2.383 175 S HA -0.165 4.305 4.470 0.001 0.000 0.227 175 S C 1.797 176.433 174.600 0.060 0.000 1.026 175 S CA 0.783 59.028 58.200 0.074 0.000 0.981 175 S CB -0.324 62.907 63.200 0.052 0.000 0.818 175 S HN 0.359 nan 8.310 nan 0.000 0.472 176 E N 1.334 121.486 120.200 -0.081 0.000 2.051 176 E HA -0.138 4.212 4.350 0.001 0.000 0.192 176 E C 2.142 178.727 176.600 -0.025 0.000 0.991 176 E CA 1.425 57.759 56.400 -0.111 0.000 0.799 176 E CB -0.380 29.132 29.700 -0.313 0.000 0.748 176 E HN 0.594 nan 8.360 nan 0.000 0.449 177 E N -0.048 120.153 120.200 0.000 0.000 2.031 177 E HA -0.127 4.223 4.350 0.001 0.000 0.193 177 E C 1.670 178.212 176.600 -0.097 0.000 0.994 177 E CA 1.056 57.419 56.400 -0.061 0.000 0.800 177 E CB -0.297 29.347 29.700 -0.094 0.000 0.752 177 E HN 0.170 nan 8.360 nan 0.000 0.447 178 F N 0.236 120.195 119.950 0.015 0.000 2.802 178 F HA 0.109 4.637 4.527 0.001 0.000 0.300 178 F C 0.731 176.545 175.800 0.023 0.000 1.168 178 F CA 0.846 58.867 58.000 0.035 0.000 1.433 178 F CB -0.218 38.808 39.000 0.043 0.000 1.115 178 F HN 0.007 nan 8.300 nan 0.000 0.582 179 D N -0.085 120.409 120.400 0.156 0.000 2.837 179 D HA -0.186 4.454 4.640 0.001 0.000 0.230 179 D C -0.028 176.335 176.300 0.105 0.000 1.152 179 D CA 0.654 54.713 54.000 0.099 0.000 0.736 179 D CB -0.805 40.037 40.800 0.070 0.000 1.084 179 D HN 0.307 nan 8.370 nan 0.000 0.429 180 A N -0.259 122.634 122.820 0.121 0.000 2.330 180 A HA 0.739 5.060 4.320 0.001 0.000 0.329 180 A C -2.504 175.114 177.584 0.057 0.000 1.135 180 A CA -1.415 50.669 52.037 0.080 0.000 0.817 180 A CB 1.201 20.239 19.000 0.063 0.000 1.269 180 A HN 0.082 nan 8.150 nan 0.000 0.469 181 P HA 0.052 nan 4.420 nan 0.000 0.265 181 P C 0.925 178.243 177.300 0.031 0.000 1.222 181 P CA 0.057 63.181 63.100 0.039 0.000 0.767 181 P CB 0.825 32.541 31.700 0.027 0.000 0.801 182 V N 3.884 123.830 119.914 0.053 0.000 2.944 182 V HA -0.256 3.864 4.120 0.001 0.000 0.265 182 V C 1.730 177.839 176.094 0.026 0.000 1.125 182 V CA 1.902 64.232 62.300 0.050 0.000 1.145 182 V CB -0.632 31.256 31.823 0.109 0.000 0.725 182 V HN 0.519 nan 8.190 nan 0.000 0.510 183 Q N -0.165 119.650 119.800 0.024 0.000 2.230 183 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 183 Q C 1.870 177.869 176.000 -0.003 0.000 0.963 183 Q CA 1.759 57.572 55.803 0.016 0.000 0.866 183 Q CB -0.231 28.518 28.738 0.019 0.000 0.931 183 Q HN 0.830 nan 8.270 nan 0.000 0.452 184 N N -0.625 118.067 118.700 -0.014 0.000 2.395 184 N HA -0.002 4.739 4.740 0.001 0.000 0.175 184 N C 0.039 175.504 175.510 -0.076 0.000 1.029 184 N CA -0.154 52.873 53.050 -0.037 0.000 0.897 184 N CB 0.672 39.141 38.487 -0.031 0.000 0.991 184 N HN -0.093 nan 8.380 nan 0.000 0.441 185 V N 2.049 121.912 119.914 -0.086 0.000 2.479 185 V HA 0.040 4.160 4.120 0.001 0.000 0.281 185 V C 0.185 176.191 176.094 -0.147 0.000 1.031 185 V CA 0.147 62.355 62.300 -0.153 0.000 1.038 185 V CB 0.867 32.599 31.823 -0.152 0.000 0.981 185 V HN 0.203 nan 8.190 nan 0.000 0.478 186 E N 3.969 124.058 120.200 -0.186 0.000 2.155 186 E HA 0.653 5.004 4.350 0.001 0.000 0.264 186 E C -0.054 176.416 176.600 -0.216 0.000 0.886 186 E CA -0.301 56.007 56.400 -0.153 0.000 0.752 186 E CB 1.487 31.116 29.700 -0.118 0.000 1.133 186 E HN 0.805 nan 8.360 nan 0.000 0.414 187 G N 2.150 110.819 108.800 -0.218 0.000 2.827 187 G HA2 0.732 4.693 3.960 0.001 0.000 0.296 187 G HA3 0.732 4.693 3.960 0.001 0.000 0.296 187 G C -0.988 173.879 174.900 -0.055 0.000 1.362 187 G CA -0.452 44.472 45.100 -0.294 0.000 0.809 187 G HN 0.489 nan 8.290 nan 0.000 0.522 188 T N -0.978 113.642 114.554 0.110 0.000 2.700 188 T HA 0.588 4.938 4.350 0.001 0.000 0.307 188 T C -1.382 173.491 174.700 0.289 0.000 1.580 188 T CA -0.468 61.764 62.100 0.219 0.000 0.992 188 T CB 1.517 70.570 68.868 0.308 0.000 1.577 188 T HN 0.612 nan 8.240 nan 0.000 0.496 189 I N 1.608 122.259 120.570 0.134 0.000 2.667 189 I HA 0.350 4.521 4.170 0.001 0.000 0.288 189 I C -1.090 175.011 176.117 -0.027 0.000 1.267 189 I CA -0.682 60.633 61.300 0.026 0.000 1.055 189 I CB 1.589 39.574 38.000 -0.025 0.000 1.294 189 I HN 0.417 nan 8.210 nan 0.000 0.429 190 L N 4.573 125.771 121.223 -0.042 0.000 2.491 190 L HA 0.974 5.314 4.340 0.001 0.000 0.264 190 L C 0.904 177.756 176.870 -0.030 0.000 1.053 190 L CA -0.567 54.229 54.840 -0.074 0.000 0.858 190 L CB 1.186 43.171 42.059 -0.124 0.000 1.519 190 L HN 0.779 nan 8.230 nan 0.000 0.508 191 G N 0.076 108.928 108.800 0.087 0.000 2.587 191 G HA2 -0.191 3.770 3.960 0.001 0.000 0.212 191 G HA3 -0.191 3.770 3.960 0.001 0.000 0.212 191 G C -0.667 174.274 174.900 0.067 0.000 1.327 191 G CA -0.378 44.761 45.100 0.065 0.000 0.898 191 G HN 0.759 nan 8.290 nan 0.000 0.551 192 E N 0.313 120.490 120.200 -0.038 0.000 2.384 192 E HA 0.107 4.458 4.350 0.001 0.000 0.266 192 E C 0.285 176.886 176.600 0.001 0.000 1.012 192 E CA -0.370 56.025 56.400 -0.008 0.000 0.901 192 E CB 0.140 29.800 29.700 -0.067 0.000 0.967 192 E HN 0.591 nan 8.360 nan 0.000 0.435 193 H N 4.107 123.144 119.070 -0.055 0.000 3.157 193 H HA 0.319 4.876 4.556 0.001 0.000 0.260 193 H C -0.173 175.123 175.328 -0.052 0.000 1.232 193 H CA 0.767 56.772 56.048 -0.072 0.000 1.488 193 H CB -0.328 29.382 29.762 -0.086 0.000 1.548 193 H HN 0.726 nan 8.280 nan 0.000 0.487 194 G N 4.262 112.848 108.800 -0.356 0.000 2.359 194 G HA2 -0.147 3.813 3.960 0.001 0.000 0.314 194 G HA3 -0.147 3.813 3.960 0.001 0.000 0.314 194 G C -1.257 173.541 174.900 -0.170 0.000 1.364 194 G CA -0.570 44.351 45.100 -0.299 0.000 0.978 194 G HN 0.685 nan 8.290 nan 0.000 0.615 195 D N -0.627 119.695 120.400 -0.130 0.000 2.571 195 D HA 0.436 5.076 4.640 0.001 0.000 0.231 195 D C 1.013 177.256 176.300 -0.095 0.000 1.133 195 D CA 1.297 55.240 54.000 -0.096 0.000 0.862 195 D CB 1.041 41.798 40.800 -0.071 0.000 1.179 195 D HN 2.348 nan 8.370 nan 0.000 0.474 196 A N 1.469 124.232 122.820 -0.096 0.000 4.293 196 A HA -0.146 4.174 4.320 0.001 0.000 0.175 196 A C 0.465 177.968 177.584 -0.135 0.000 1.264 196 A CA 0.436 52.406 52.037 -0.111 0.000 1.349 196 A CB -2.321 16.611 19.000 -0.113 0.000 0.910 196 A HN 0.874 nan 8.150 nan 0.000 0.737 197 Q N -0.245 119.483 119.800 -0.121 0.000 2.249 197 Q HA 0.675 5.016 4.340 0.001 0.000 0.226 197 Q C -0.084 175.842 176.000 -0.123 0.000 0.983 197 Q CA -0.159 55.572 55.803 -0.120 0.000 0.930 197 Q CB 1.518 30.189 28.738 -0.111 0.000 1.193 197 Q HN 0.728 nan 8.270 nan 0.000 0.508 198 V N 1.686 121.533 119.914 -0.112 0.000 2.204 198 V HA 0.257 4.377 4.120 0.001 0.000 0.264 198 V C -2.234 173.813 176.094 -0.078 0.000 1.106 198 V CA -1.673 60.571 62.300 -0.093 0.000 0.947 198 V CB 0.262 32.038 31.823 -0.078 0.000 1.164 198 V HN 0.677 nan 8.190 nan 0.000 0.461 199 P HA 0.034 nan 4.420 nan 0.000 0.264 199 P C 0.259 177.468 177.300 -0.152 0.000 1.229 199 P CA 0.357 63.239 63.100 -0.363 0.000 0.780 199 P CB 1.142 32.381 31.700 -0.769 0.000 0.808 200 V N 5.096 125.021 119.914 0.017 0.000 1.935 200 V HA -0.021 4.100 4.120 0.001 0.000 0.262 200 V C 1.491 177.697 176.094 0.187 0.000 1.726 200 V CA 0.265 62.665 62.300 0.167 0.000 1.656 200 V CB -2.164 29.810 31.823 0.252 0.000 1.532 200 V HN 0.376 nan 8.190 nan 0.000 0.509 201 F N 1.791 121.904 119.950 0.272 0.000 2.236 201 F HA -0.231 4.296 4.527 0.001 0.000 0.302 201 F C 2.651 178.519 175.800 0.114 0.000 1.073 201 F CA 1.750 59.891 58.000 0.234 0.000 1.336 201 F CB -0.510 38.612 39.000 0.202 0.000 1.040 201 F HN 0.551 nan 8.300 nan 0.000 0.507 202 S N -0.482 115.388 115.700 0.284 0.000 2.382 202 S HA -0.141 4.330 4.470 0.001 0.000 0.228 202 S C 1.634 176.261 174.600 0.045 0.000 1.027 202 S CA 0.882 59.170 58.200 0.147 0.000 0.991 202 S CB -0.265 63.021 63.200 0.144 0.000 0.823 202 S HN 0.253 nan 8.310 nan 0.000 0.469 203 K N 1.481 121.894 120.400 0.022 0.000 2.387 203 K HA 0.359 4.680 4.320 0.001 0.000 0.198 203 K C -0.171 176.366 176.600 -0.104 0.000 1.022 203 K CA -0.107 56.124 56.287 -0.093 0.000 1.128 203 K CB 0.091 32.468 32.500 -0.205 0.000 0.853 203 K HN 0.281 nan 8.250 nan 0.000 0.523 204 V N 2.355 122.232 119.914 -0.062 0.000 2.529 204 V HA 0.047 4.167 4.120 0.001 0.000 0.292 204 V C 0.606 176.584 176.094 -0.193 0.000 1.028 204 V CA 0.208 62.426 62.300 -0.137 0.000 1.074 204 V CB 0.377 32.151 31.823 -0.083 0.000 0.958 204 V HN 0.162 nan 8.190 nan 0.000 0.481 205 R N 3.367 123.731 120.500 -0.227 0.000 2.574 205 R HA 0.727 5.068 4.340 0.001 0.000 0.288 205 R C -1.919 174.223 176.300 -0.263 0.000 1.004 205 R CA -0.488 55.478 56.100 -0.223 0.000 0.895 205 R CB 2.326 32.530 30.300 -0.161 0.000 1.191 205 R HN 0.520 nan 8.270 nan 0.000 0.444 206 V N 3.602 123.342 119.914 -0.290 0.000 2.709 206 V HA 0.186 4.306 4.120 0.001 0.000 0.308 206 V C -0.359 175.639 176.094 -0.161 0.000 1.062 206 V CA -0.546 61.578 62.300 -0.293 0.000 0.901 206 V CB 1.931 33.433 31.823 -0.534 0.000 1.003 206 V HN 0.903 nan 8.190 nan 0.000 0.425 207 D N 3.494 123.832 120.400 -0.103 0.000 2.860 207 D HA -0.205 4.436 4.640 0.001 0.000 0.229 207 D C 1.265 177.541 176.300 -0.039 0.000 1.169 207 D CA 2.096 56.069 54.000 -0.046 0.000 0.737 207 D CB -1.041 39.752 40.800 -0.012 0.000 1.080 207 D HN 1.531 nan 8.370 nan 0.000 0.424 208 G N -1.162 107.601 108.800 -0.061 0.000 2.136 208 G HA2 -0.225 3.736 3.960 0.001 0.000 0.242 208 G HA3 -0.225 3.736 3.960 0.001 0.000 0.242 208 G C 0.334 175.206 174.900 -0.046 0.000 0.989 208 G CA 0.991 46.061 45.100 -0.050 0.000 0.682 208 G HN 1.111 nan 8.290 nan 0.000 0.522 209 T N -2.274 112.242 114.554 -0.064 0.000 2.893 209 T HA 0.607 4.958 4.350 0.001 0.000 0.291 209 T C -0.952 173.674 174.700 -0.123 0.000 1.028 209 T CA -0.364 61.708 62.100 -0.046 0.000 0.995 209 T CB 2.433 71.319 68.868 0.030 0.000 1.051 209 T HN 0.005 nan 8.240 nan 0.000 0.470 210 D N 4.356 124.684 120.400 -0.121 0.000 2.467 210 D HA 0.417 5.058 4.640 0.001 0.000 0.220 210 D C -2.253 173.816 176.300 -0.384 0.000 1.103 210 D CA -1.123 52.755 54.000 -0.203 0.000 0.886 210 D CB 1.135 41.857 40.800 -0.130 0.000 1.025 210 D HN 0.359 nan 8.370 nan 0.000 0.514 219 F N 1.418 121.415 119.950 0.078 0.000 2.161 219 F HA -0.026 4.502 4.527 0.001 0.000 0.300 219 F C 1.397 177.213 175.800 0.026 0.000 1.089 219 F CA 0.659 58.688 58.000 0.049 0.000 1.282 219 F CB -1.277 37.768 39.000 0.074 0.000 1.010 219 F HN -0.229 nan 8.300 nan 0.000 0.485 220 S N 0.581 116.339 115.700 0.096 0.000 2.808 220 S HA 0.329 4.800 4.470 0.001 0.000 0.342 220 S C 1.156 175.704 174.600 -0.086 0.000 1.154 220 S CA 0.586 58.798 58.200 0.020 0.000 1.476 220 S CB -0.618 62.663 63.200 0.136 0.000 1.290 220 S HN 0.645 nan 8.310 nan 0.000 0.582 221 G N 3.097 111.828 108.800 -0.116 0.000 4.264 221 G HA2 0.001 3.961 3.960 0.001 0.000 0.204 221 G HA3 0.001 3.961 3.960 0.001 0.000 0.204 221 G C -0.476 174.347 174.900 -0.129 0.000 1.003 221 G CA -0.314 44.698 45.100 -0.147 0.000 0.998 221 G HN 0.675 nan 8.290 nan 0.000 0.361 222 D N 1.947 122.317 120.400 -0.050 0.000 2.346 222 D HA 0.387 5.027 4.640 0.001 0.000 0.267 222 D C -0.119 176.141 176.300 -0.068 0.000 1.320 222 D CA -0.045 53.932 54.000 -0.039 0.000 0.951 222 D CB 0.429 41.233 40.800 0.007 0.000 1.079 222 D HN 0.113 nan 8.370 nan 0.000 0.509 223 E N 2.063 122.205 120.200 -0.096 0.000 2.359 223 E HA -0.251 4.099 4.350 0.001 0.000 0.157 223 E C 0.117 176.635 176.600 -0.137 0.000 1.718 223 E CA 0.424 56.760 56.400 -0.106 0.000 0.620 223 E CB -0.707 28.953 29.700 -0.065 0.000 1.057 223 E HN 0.725 nan 8.360 nan 0.000 0.322 224 K N 0.668 120.907 120.400 -0.267 0.000 2.365 224 K HA -0.080 4.241 4.320 0.001 0.000 0.199 224 K C 1.677 178.184 176.600 -0.155 0.000 1.045 224 K CA 0.791 56.799 56.287 -0.466 0.000 0.962 224 K CB 0.190 32.144 32.500 -0.910 0.000 0.759 224 K HN 0.361 nan 8.250 nan 0.000 0.469 225 E N 1.088 121.230 120.200 -0.097 0.000 2.072 225 E HA -0.162 4.189 4.350 0.001 0.000 0.190 225 E C 1.983 178.590 176.600 0.011 0.000 0.982 225 E CA 0.822 57.208 56.400 -0.023 0.000 0.803 225 E CB 0.290 29.970 29.700 -0.033 0.000 0.755 225 E HN 0.236 nan 8.360 nan 0.000 0.453 226 Q N 0.182 119.982 119.800 0.000 0.000 2.045 226 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 226 Q C 2.339 178.371 176.000 0.054 0.000 0.991 226 Q CA 1.069 56.881 55.803 0.015 0.000 0.851 226 Q CB -0.408 28.329 28.738 -0.002 0.000 0.911 226 Q HN 0.250 nan 8.270 nan 0.000 0.418 227 L N 0.415 121.695 121.223 0.095 0.000 1.955 227 L HA -0.197 4.143 4.340 0.001 0.000 0.213 227 L C 2.413 179.389 176.870 0.175 0.000 1.072 227 L CA 1.403 56.356 54.840 0.189 0.000 0.755 227 L CB -1.298 40.978 42.059 0.362 0.000 0.888 227 L HN 0.192 nan 8.230 nan 0.000 0.432 228 L N -0.339 120.994 121.223 0.183 0.000 2.351 228 L HA -0.151 4.189 4.340 0.001 0.000 0.220 228 L C 2.239 179.145 176.870 0.060 0.000 1.127 228 L CA 1.687 56.592 54.840 0.109 0.000 0.786 228 L CB -1.260 40.874 42.059 0.125 0.000 0.914 228 L HN 0.351 nan 8.230 nan 0.000 0.443 229 G N -1.169 107.668 108.800 0.061 0.000 2.424 229 G HA2 -0.225 3.736 3.960 0.001 0.000 0.214 229 G HA3 -0.225 3.736 3.960 0.001 0.000 0.214 229 G C 1.194 176.124 174.900 0.050 0.000 1.202 229 G CA 0.663 45.789 45.100 0.043 0.000 0.793 229 G HN 0.373 nan 8.290 nan 0.000 0.534 230 D N 0.172 120.610 120.400 0.063 0.000 2.265 230 D HA -0.081 4.559 4.640 0.001 0.000 0.208 230 D C 2.229 178.583 176.300 0.090 0.000 0.977 230 D CA 0.393 54.436 54.000 0.072 0.000 0.871 230 D CB -0.095 40.745 40.800 0.066 0.000 0.925 230 D HN 0.260 nan 8.370 nan 0.000 0.485 231 L N 0.510 121.784 121.223 0.085 0.000 2.013 231 L HA -0.078 4.262 4.340 0.001 0.000 0.204 231 L C 1.998 178.892 176.870 0.041 0.000 1.081 231 L CA 1.731 56.616 54.840 0.074 0.000 0.751 231 L CB -0.753 41.311 42.059 0.008 0.000 0.901 231 L HN -0.227 nan 8.230 nan 0.000 0.440 232 Q N -0.407 119.397 119.800 0.006 0.000 2.291 232 Q HA -0.064 4.277 4.340 0.001 0.000 0.205 232 Q C 0.621 176.626 176.000 0.007 0.000 0.970 232 Q CA 1.065 56.861 55.803 -0.011 0.000 0.876 232 Q CB 0.117 28.839 28.738 -0.027 0.000 0.935 232 Q HN 0.554 nan 8.270 nan 0.000 0.455 233 E N -1.724 118.491 120.200 0.026 0.000 2.989 233 E HA 0.354 4.705 4.350 0.001 0.000 0.182 233 E C 1.088 177.721 176.600 0.054 0.000 0.730 233 E CA 0.098 56.517 56.400 0.031 0.000 1.204 233 E CB -0.348 29.367 29.700 0.024 0.000 1.863 233 E HN -0.096 nan 8.360 nan 0.000 0.366 234 S N 1.095 116.827 115.700 0.054 0.000 2.919 234 S HA -0.370 4.101 4.470 0.001 0.000 0.496 234 S C 1.593 176.250 174.600 0.096 0.000 1.093 234 S CA 2.650 60.892 58.200 0.069 0.000 2.889 234 S CB -1.558 61.684 63.200 0.070 0.000 2.084 234 S HN 0.723 nan 8.310 nan 0.000 0.492 235 A N 0.546 123.441 122.820 0.125 0.000 2.264 235 A HA 0.222 4.542 4.320 0.001 0.000 0.207 235 A C 1.389 179.044 177.584 0.118 0.000 1.196 235 A CA 1.120 53.257 52.037 0.167 0.000 0.778 235 A CB -0.432 18.713 19.000 0.242 0.000 0.779 235 A HN 0.447 nan 8.150 nan 0.000 0.483 236 M N 0.263 119.914 119.600 0.084 0.000 2.568 236 M HA 0.061 4.542 4.480 0.001 0.000 0.226 236 M C 0.482 176.813 176.300 0.051 0.000 1.148 236 M CA -0.243 55.092 55.300 0.059 0.000 1.007 236 M CB -0.849 31.775 32.600 0.040 0.000 1.651 236 M HN 0.285 nan 8.290 nan 0.000 0.488 237 D N 0.133 120.569 120.400 0.061 0.000 2.182 237 D HA -0.143 4.498 4.640 0.001 0.000 0.201 237 D C 2.068 178.394 176.300 0.043 0.000 0.986 237 D CA 0.985 55.015 54.000 0.051 0.000 0.847 237 D CB -0.094 40.743 40.800 0.061 0.000 0.942 237 D HN 0.246 nan 8.370 nan 0.000 0.467 238 V N 1.238 121.181 119.914 0.049 0.000 2.636 238 V HA -0.258 3.863 4.120 0.001 0.000 0.258 238 V C 1.865 177.972 176.094 0.021 0.000 1.092 238 V CA 1.519 63.843 62.300 0.039 0.000 1.110 238 V CB -0.249 31.605 31.823 0.052 0.000 0.685 238 V HN 0.198 nan 8.190 nan 0.000 0.481 239 I N -1.639 118.945 120.570 0.024 0.000 2.900 239 I HA 0.131 4.302 4.170 0.001 0.000 0.251 239 I C 2.334 178.457 176.117 0.011 0.000 1.102 239 I CA 0.880 62.188 61.300 0.014 0.000 1.457 239 I CB -0.797 37.213 38.000 0.016 0.000 1.285 239 I HN 0.177 nan 8.210 nan 0.000 0.459 240 E N 1.769 121.978 120.200 0.016 0.000 2.007 240 E HA -0.158 4.192 4.350 0.001 0.000 0.194 240 E C 2.407 179.015 176.600 0.014 0.000 0.999 240 E CA 1.668 58.076 56.400 0.014 0.000 0.811 240 E CB 0.070 29.780 29.700 0.017 0.000 0.762 240 E HN 0.216 nan 8.360 nan 0.000 0.450 241 R N 0.334 120.845 120.500 0.019 0.000 2.119 241 R HA -0.020 4.320 4.340 0.001 0.000 0.222 241 R C 2.316 178.626 176.300 0.016 0.000 1.088 241 R CA 1.165 57.277 56.100 0.020 0.000 0.984 241 R CB -0.445 29.871 30.300 0.027 0.000 0.884 241 R HN 0.177 nan 8.270 nan 0.000 0.447 242 K N -0.353 120.055 120.400 0.015 0.000 2.166 242 K HA -0.032 4.289 4.320 0.001 0.000 0.201 242 K C 1.036 177.630 176.600 -0.010 0.000 1.052 242 K CA 1.330 57.621 56.287 0.006 0.000 0.969 242 K CB 0.286 32.790 32.500 0.007 0.000 0.761 242 K HN 0.256 nan 8.250 nan 0.000 0.459 243 G N -0.072 108.721 108.800 -0.011 0.000 2.339 243 G HA2 -0.155 3.805 3.960 0.001 0.000 0.209 243 G HA3 -0.155 3.805 3.960 0.001 0.000 0.209 243 G C -0.044 174.838 174.900 -0.030 0.000 1.015 243 G CA 0.043 45.132 45.100 -0.018 0.000 0.635 243 G HN 0.698 nan 8.290 nan 0.000 0.499 244 A N -0.015 122.775 122.820 -0.049 0.000 2.549 244 A HA 0.809 5.130 4.320 0.001 0.000 0.297 244 A C 0.002 177.540 177.584 -0.077 0.000 1.061 244 A CA 0.650 52.649 52.037 -0.064 0.000 0.690 244 A CB 0.965 19.908 19.000 -0.093 0.000 1.287 244 A HN 1.609 nan 8.150 nan 0.000 0.402 245 T N -0.165 114.361 114.554 -0.047 0.000 2.738 245 T HA 0.402 4.752 4.350 0.001 0.000 0.293 245 T C 0.344 174.984 174.700 -0.099 0.000 0.913 245 T CA 0.416 62.501 62.100 -0.025 0.000 1.103 245 T CB 1.107 69.997 68.868 0.037 0.000 0.880 245 T HN 0.827 nan 8.240 nan 0.000 0.526 246 E N 2.140 122.233 120.200 -0.178 0.000 2.941 246 E HA 0.153 4.503 4.350 0.001 0.000 0.180 246 E C 0.994 177.428 176.600 -0.276 0.000 1.130 246 E CA -0.506 55.671 56.400 -0.373 0.000 1.243 246 E CB -0.086 29.171 29.700 -0.738 0.000 1.582 246 E HN 0.702 nan 8.360 nan 0.000 0.499 247 W N 1.488 122.799 121.300 0.019 0.000 2.354 247 W HA 0.004 4.664 4.660 0.000 0.000 0.315 247 W C 2.184 178.721 176.519 0.029 0.000 1.206 247 W CA 0.668 58.026 57.345 0.022 0.000 1.290 247 W CB -0.740 28.730 29.460 0.016 0.000 1.152 247 W HN 0.374 nan 8.180 nan 0.000 0.489 248 G N 2.023 110.976 108.800 0.255 0.000 2.777 248 G HA2 -0.327 3.633 3.960 0.001 0.000 0.217 248 G HA3 -0.327 3.633 3.960 0.001 0.000 0.217 248 G C -0.417 174.601 174.900 0.198 0.000 1.295 248 G CA 1.977 47.196 45.100 0.198 0.000 0.800 248 G HN 0.136 nan 8.290 nan 0.000 0.637 249 P HA -0.106 nan 4.420 nan 0.000 0.217 249 P C 1.967 179.186 177.300 -0.135 0.000 1.148 249 P CA 2.167 65.331 63.100 0.108 0.000 0.828 249 P CB -0.224 31.524 31.700 0.079 0.000 0.783 250 A N 1.257 124.061 122.820 -0.026 0.000 1.827 250 A HA -0.239 4.082 4.320 0.001 0.000 0.215 250 A C 2.549 180.131 177.584 -0.004 0.000 1.212 250 A CA 2.661 54.690 52.037 -0.014 0.000 0.624 250 A CB -1.540 17.552 19.000 0.154 0.000 0.853 250 A HN 0.079 nan 8.150 nan 0.000 0.450 251 R N 0.116 120.674 120.500 0.098 0.000 2.117 251 R HA -0.108 4.232 4.340 0.001 0.000 0.243 251 R C 2.083 178.437 176.300 0.089 0.000 1.143 251 R CA 2.286 58.435 56.100 0.081 0.000 0.968 251 R CB -1.508 28.857 30.300 0.109 0.000 0.863 251 R HN 0.464 nan 8.270 nan 0.000 0.444 252 G N -0.386 108.485 108.800 0.117 0.000 2.446 252 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 252 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 252 G C 1.479 176.443 174.900 0.106 0.000 1.168 252 G CA 1.184 46.412 45.100 0.214 0.000 0.771 252 G HN 0.260 nan 8.290 nan 0.000 0.551 253 V N 1.662 121.412 119.914 -0.273 0.000 2.332 253 V HA -0.158 3.962 4.120 0.001 0.000 0.248 253 V C 3.328 179.361 176.094 -0.101 0.000 1.055 253 V CA 2.072 64.158 62.300 -0.357 0.000 1.038 253 V CB -1.075 30.440 31.823 -0.512 0.000 0.651 253 V HN 0.506 nan 8.190 nan 0.000 0.450 254 A N -0.373 122.409 122.820 -0.064 0.000 1.865 254 A HA -0.323 3.998 4.320 0.001 0.000 0.217 254 A C 2.263 179.862 177.584 0.026 0.000 1.191 254 A CA 2.129 54.145 52.037 -0.037 0.000 0.623 254 A CB -1.020 17.947 19.000 -0.054 0.000 0.826 254 A HN 0.667 nan 8.150 nan 0.000 0.444 255 H N -0.125 118.925 119.070 -0.032 0.000 2.357 255 H HA -0.166 4.390 4.556 0.001 0.000 0.296 255 H C 1.926 177.251 175.328 -0.004 0.000 1.108 255 H CA 2.450 58.492 56.048 -0.011 0.000 1.273 255 H CB -0.309 29.469 29.762 0.028 0.000 1.367 255 H HN 0.512 nan 8.280 nan 0.000 0.498 256 M N -0.907 118.831 119.600 0.230 0.000 2.193 256 M HA -0.121 4.359 4.480 0.001 0.000 0.265 256 M C 2.658 179.002 176.300 0.074 0.000 1.071 256 M CA 1.040 56.429 55.300 0.150 0.000 1.140 256 M CB 0.058 32.727 32.600 0.115 0.000 1.369 256 M HN 0.028 nan 8.290 nan 0.000 0.423 257 V N 0.654 120.585 119.914 0.028 0.000 2.287 257 V HA -0.303 3.817 4.120 0.001 0.000 0.248 257 V C 2.202 178.285 176.094 -0.019 0.000 1.053 257 V CA 2.342 64.640 62.300 -0.003 0.000 1.027 257 V CB -1.002 30.804 31.823 -0.029 0.000 0.646 257 V HN 0.562 nan 8.190 nan 0.000 0.447 258 E N 0.484 120.650 120.200 -0.056 0.000 2.118 258 E HA -0.239 4.112 4.350 0.001 0.000 0.195 258 E C 2.145 178.691 176.600 -0.090 0.000 0.992 258 E CA 1.436 57.748 56.400 -0.147 0.000 0.804 258 E CB -0.209 29.357 29.700 -0.223 0.000 0.741 258 E HN 0.588 nan 8.360 nan 0.000 0.458 259 A N 0.624 123.447 122.820 0.003 0.000 1.968 259 A HA -0.059 4.261 4.320 0.001 0.000 0.217 259 A C 2.069 179.692 177.584 0.065 0.000 1.169 259 A CA 0.897 52.970 52.037 0.060 0.000 0.638 259 A CB -0.370 18.697 19.000 0.112 0.000 0.812 259 A HN 0.303 nan 8.150 nan 0.000 0.446 260 I N -0.342 120.255 120.570 0.045 0.000 2.202 260 I HA -0.219 3.952 4.170 0.001 0.000 0.242 260 I C 2.370 178.517 176.117 0.051 0.000 1.091 260 I CA 0.983 62.306 61.300 0.039 0.000 1.368 260 I CB -0.334 37.681 38.000 0.025 0.000 1.058 260 I HN 0.250 nan 8.210 nan 0.000 0.410 261 L N -0.234 121.018 121.223 0.048 0.000 2.027 261 L HA -0.217 4.124 4.340 0.001 0.000 0.206 261 L C 2.334 179.300 176.870 0.160 0.000 1.074 261 L CA 1.588 56.473 54.840 0.076 0.000 0.745 261 L CB -0.806 41.281 42.059 0.047 0.000 0.898 261 L HN 0.364 nan 8.230 nan 0.000 0.433 262 H N -0.674 118.397 119.070 0.001 0.000 2.556 262 H HA -0.112 4.445 4.556 0.001 0.000 0.268 262 H C 0.172 175.502 175.328 0.003 0.000 0.996 262 H CA -0.005 56.042 56.048 -0.001 0.000 1.157 262 H CB 0.152 29.909 29.762 -0.009 0.000 1.355 262 H HN 0.296 nan 8.280 nan 0.000 0.597 263 D N 0.755 121.223 120.400 0.113 0.000 2.702 263 D HA -0.180 4.461 4.640 0.001 0.000 0.233 263 D C 1.441 177.775 176.300 0.057 0.000 1.164 263 D CA 0.978 55.014 54.000 0.060 0.000 0.638 263 D CB -0.866 39.953 40.800 0.032 0.000 1.041 263 D HN 0.555 nan 8.370 nan 0.000 0.422 264 T N -3.114 111.489 114.554 0.082 0.000 3.007 264 T HA 0.146 4.497 4.350 0.001 0.000 0.270 264 T C 1.965 176.699 174.700 0.057 0.000 1.107 264 T CA 0.895 63.039 62.100 0.073 0.000 1.118 264 T CB -0.200 68.723 68.868 0.092 0.000 0.889 264 T HN 1.192 nan 8.240 nan 0.000 0.506 265 G N 1.456 110.286 108.800 0.050 0.000 2.225 265 G HA2 -0.258 3.702 3.960 0.001 0.000 0.267 265 G HA3 -0.258 3.702 3.960 0.001 0.000 0.267 265 G C -0.200 174.732 174.900 0.054 0.000 1.024 265 G CA 0.324 45.450 45.100 0.043 0.000 0.784 265 G HN 0.702 nan 8.290 nan 0.000 0.507 266 E N -1.250 118.991 120.200 0.068 0.000 2.392 266 E HA 0.451 4.802 4.350 0.001 0.000 0.256 266 E C -0.013 176.625 176.600 0.064 0.000 1.145 266 E CA -0.422 56.028 56.400 0.083 0.000 0.929 266 E CB 1.513 31.287 29.700 0.122 0.000 0.998 266 E HN 0.076 nan 8.360 nan 0.000 0.442 267 V N 3.414 123.372 119.914 0.073 0.000 2.350 267 V HA 0.324 4.445 4.120 0.001 0.000 0.285 267 V C -0.374 175.726 176.094 0.010 0.000 1.014 267 V CA -0.307 62.019 62.300 0.044 0.000 0.831 267 V CB 0.652 32.541 31.823 0.110 0.000 1.000 267 V HN 0.435 nan 8.190 nan 0.000 0.433 268 L N 6.843 128.032 121.223 -0.057 0.000 2.309 268 L HA 0.665 5.006 4.340 0.001 0.000 0.261 268 L C -2.451 174.319 176.870 -0.166 0.000 1.021 268 L CA -2.037 52.744 54.840 -0.099 0.000 0.823 268 L CB 3.317 45.314 42.059 -0.104 0.000 1.366 268 L HN 0.366 nan 8.230 nan 0.000 0.423 269 P HA 0.291 nan 4.420 nan 0.000 0.282 269 P C -1.430 175.737 177.300 -0.221 0.000 1.274 269 P CA -0.047 62.915 63.100 -0.229 0.000 0.770 269 P CB 1.404 32.984 31.700 -0.199 0.000 0.867 270 A N 2.760 125.446 122.820 -0.223 0.000 2.539 270 A HA 0.606 4.926 4.320 0.001 0.000 0.296 270 A C -0.593 176.863 177.584 -0.214 0.000 1.073 270 A CA -0.672 51.247 52.037 -0.197 0.000 0.700 270 A CB 1.581 20.495 19.000 -0.143 0.000 1.296 270 A HN 0.405 nan 8.150 nan 0.000 0.405 271 S N 0.380 115.970 115.700 -0.183 0.000 2.442 271 S HA 0.724 5.194 4.470 0.001 0.000 0.297 271 S C -0.243 174.257 174.600 -0.167 0.000 1.131 271 S CA 0.135 58.225 58.200 -0.183 0.000 1.092 271 S CB 0.150 63.275 63.200 -0.125 0.000 0.998 271 S HN 2.011 nan 8.310 nan 0.000 0.478 272 V N 1.872 121.665 119.914 -0.202 0.000 3.202 272 V HA 0.724 4.845 4.120 0.001 0.000 0.306 272 V C -0.745 175.246 176.094 -0.172 0.000 1.283 272 V CA -1.432 60.758 62.300 -0.184 0.000 1.065 272 V CB 1.310 33.012 31.823 -0.201 0.000 1.079 272 V HN 0.789 nan 8.190 nan 0.000 0.448 273 K N 1.371 121.690 120.400 -0.134 0.000 2.270 273 K HA 0.502 4.822 4.320 0.001 0.000 0.276 273 K C -0.792 175.766 176.600 -0.070 0.000 1.023 273 K CA -0.255 56.008 56.287 -0.039 0.000 0.955 273 K CB 0.547 33.128 32.500 0.136 0.000 0.975 273 K HN 0.713 nan 8.250 nan 0.000 0.471 274 L N 4.188 125.387 121.223 -0.039 0.000 2.307 274 L HA 0.310 4.651 4.340 0.001 0.000 0.282 274 L C -0.089 176.813 176.870 0.053 0.000 1.051 274 L CA -0.016 54.811 54.840 -0.022 0.000 0.804 274 L CB 1.495 43.545 42.059 -0.015 0.000 1.197 274 L HN 0.867 nan 8.230 nan 0.000 0.431 275 E N 1.819 122.048 120.200 0.048 0.000 3.646 275 E HA 0.375 4.726 4.350 0.001 0.000 0.211 275 E C 0.708 177.342 176.600 0.058 0.000 1.034 275 E CA 0.167 56.604 56.400 0.061 0.000 1.341 275 E CB 0.966 30.695 29.700 0.049 0.000 1.202 275 E HN 1.028 nan 8.360 nan 0.000 0.447 276 G N 1.131 109.980 108.800 0.082 0.000 2.909 276 G HA2 -0.229 3.732 3.960 0.001 0.000 0.198 276 G HA3 -0.229 3.732 3.960 0.001 0.000 0.198 276 G C -0.086 174.872 174.900 0.096 0.000 1.124 276 G CA -0.853 44.289 45.100 0.070 0.000 0.796 276 G HN 0.280 nan 8.290 nan 0.000 0.489 277 E N 0.497 120.756 120.200 0.099 0.000 2.900 277 E HA 0.315 4.665 4.350 0.001 0.000 0.259 277 E C 0.649 177.461 176.600 0.353 0.000 0.918 277 E CA 0.802 57.291 56.400 0.148 0.000 0.960 277 E CB -0.420 29.378 29.700 0.163 0.000 0.908 277 E HN 0.654 nan 8.360 nan 0.000 0.511 278 F N 0.329 120.329 119.950 0.083 0.000 2.914 278 F HA -0.271 4.258 4.527 0.002 0.000 0.304 278 F C 1.140 176.998 175.800 0.097 0.000 0.712 278 F CA 1.252 59.349 58.000 0.161 0.000 1.211 278 F CB -1.633 37.542 39.000 0.292 0.000 1.515 278 F HN 0.933 nan 8.300 nan 0.000 0.350 282 E N -0.470 119.883 120.200 0.255 0.000 2.445 282 E HA 0.337 4.687 4.350 0.001 0.000 0.279 282 E C -1.111 175.582 176.600 0.155 0.000 1.018 282 E CA -0.868 55.630 56.400 0.163 0.000 0.816 282 E CB 2.212 31.978 29.700 0.111 0.000 1.356 282 E HN 0.706 nan 8.360 nan 0.000 0.462 283 D N -0.523 119.951 120.400 0.125 0.000 2.811 283 D HA -0.207 4.433 4.640 0.001 0.000 0.231 283 D C -0.835 175.543 176.300 0.131 0.000 1.157 283 D CA 1.824 55.896 54.000 0.120 0.000 0.716 283 D CB -0.318 40.548 40.800 0.110 0.000 1.077 283 D HN 0.323 nan 8.370 nan 0.000 0.428 284 T N -1.726 112.908 114.554 0.133 0.000 2.681 284 T HA 0.857 5.207 4.350 0.001 0.000 0.296 284 T C -1.976 172.787 174.700 0.104 0.000 1.157 284 T CA 0.090 62.277 62.100 0.145 0.000 1.025 284 T CB 1.652 70.650 68.868 0.216 0.000 1.441 284 T HN 0.703 nan 8.240 nan 0.000 0.504 285 A N 1.872 124.778 122.820 0.143 0.000 2.521 285 A HA 0.620 4.940 4.320 0.001 0.000 0.298 285 A C -1.428 176.220 177.584 0.106 0.000 1.044 285 A CA -0.713 51.327 52.037 0.004 0.000 0.911 285 A CB -0.035 18.939 19.000 -0.043 0.000 1.376 285 A HN 1.069 nan 8.150 nan 0.000 0.392 286 F N 0.338 120.204 119.950 -0.140 0.000 2.923 286 F HA 0.870 5.398 4.527 0.001 0.000 0.323 286 F C 0.468 176.154 175.800 -0.190 0.000 1.189 286 F CA -1.086 56.818 58.000 -0.160 0.000 0.930 286 F CB 0.489 39.374 39.000 -0.191 0.000 1.414 286 F HN 0.820 nan 8.300 nan 0.000 0.496 287 G N 1.065 109.824 108.800 -0.069 0.000 2.354 287 G HA2 0.478 4.438 3.960 0.001 0.000 0.266 287 G HA3 0.478 4.438 3.960 0.001 0.000 0.266 287 G C -1.313 173.379 174.900 -0.347 0.000 1.242 287 G CA -0.261 44.716 45.100 -0.205 0.000 0.923 287 G HN 0.696 nan 8.290 nan 0.000 0.476 288 V N 4.886 124.534 119.914 -0.444 0.000 3.001 288 V HA 0.618 4.739 4.120 0.001 0.000 0.314 288 V C -2.240 173.592 176.094 -0.436 0.000 1.099 288 V CA -2.135 59.845 62.300 -0.533 0.000 0.989 288 V CB 3.115 34.621 31.823 -0.528 0.000 1.040 288 V HN 0.568 nan 8.190 nan 0.000 0.434 289 P HA 0.300 nan 4.420 nan 0.000 0.276 289 P C -1.415 175.681 177.300 -0.341 0.000 1.243 289 P CA 0.240 62.964 63.100 -0.627 0.000 0.768 289 P CB 1.100 32.008 31.700 -1.321 0.000 0.856 290 V N 4.306 124.074 119.914 -0.243 0.000 2.876 290 V HA 0.553 4.674 4.120 0.001 0.000 0.312 290 V C -0.649 175.393 176.094 -0.086 0.000 1.085 290 V CA -1.192 61.021 62.300 -0.146 0.000 0.945 290 V CB 2.149 33.886 31.823 -0.143 0.000 1.017 290 V HN 0.455 nan 8.190 nan 0.000 0.428 291 R N 6.241 126.712 120.500 -0.048 0.000 2.229 291 R HA 0.655 4.995 4.340 0.001 0.000 0.332 291 R C -1.490 174.803 176.300 -0.012 0.000 0.989 291 R CA -0.527 55.566 56.100 -0.011 0.000 0.842 291 R CB 0.930 31.235 30.300 0.008 0.000 1.119 291 R HN 0.745 nan 8.270 nan 0.000 0.456 292 L N 3.144 124.369 121.223 0.003 0.000 2.387 292 L HA 0.782 5.122 4.340 0.001 0.000 0.266 292 L C 0.349 177.232 176.870 0.022 0.000 1.059 292 L CA -0.551 54.293 54.840 0.008 0.000 0.801 292 L CB 1.827 43.898 42.059 0.020 0.000 1.223 292 L HN 0.989 nan 8.230 nan 0.000 0.456 293 G N -0.680 108.132 108.800 0.020 0.000 2.312 293 G HA2 0.276 4.236 3.960 0.001 0.000 0.322 293 G HA3 0.276 4.236 3.960 0.001 0.000 0.322 293 G C 0.028 174.939 174.900 0.018 0.000 1.645 293 G CA 0.080 45.197 45.100 0.028 0.000 0.919 293 G HN 0.946 nan 8.290 nan 0.000 0.699 294 S N 1.414 117.129 115.700 0.026 0.000 3.459 294 S HA -0.446 4.024 4.470 0.001 0.000 0.513 294 S C 1.503 176.109 174.600 0.010 0.000 1.143 294 S CA 2.529 60.741 58.200 0.020 0.000 3.303 294 S CB -1.212 61.997 63.200 0.015 0.000 2.115 294 S HN 1.356 nan 8.310 nan 0.000 0.487 295 N N 3.615 122.315 118.700 -0.000 0.000 2.398 295 N HA 0.356 5.096 4.740 0.001 0.000 0.188 295 N C 1.530 177.025 175.510 -0.026 0.000 1.122 295 N CA 1.112 54.154 53.050 -0.013 0.000 0.866 295 N CB 0.519 38.996 38.487 -0.017 0.000 0.970 295 N HN 1.118 nan 8.380 nan 0.000 0.462 296 G N 0.727 109.516 108.800 -0.019 0.000 3.076 296 G HA2 -0.287 3.673 3.960 0.001 0.000 0.256 296 G HA3 -0.287 3.673 3.960 0.001 0.000 0.256 296 G C -0.394 174.483 174.900 -0.038 0.000 1.589 296 G CA -0.188 44.894 45.100 -0.031 0.000 1.044 296 G HN 0.079 nan 8.290 nan 0.000 0.563 297 V N 3.222 123.100 119.914 -0.060 0.000 2.364 297 V HA 0.250 4.370 4.120 0.001 0.000 0.252 297 V C 1.461 177.525 176.094 -0.050 0.000 1.075 297 V CA 0.779 63.041 62.300 -0.065 0.000 1.033 297 V CB 1.064 32.830 31.823 -0.094 0.000 1.116 297 V HN 0.609 nan 8.190 nan 0.000 0.488 298 E N 4.174 124.354 120.200 -0.033 0.000 2.208 298 E HA -0.052 4.298 4.350 0.001 0.000 0.193 298 E C 0.557 177.142 176.600 -0.026 0.000 0.988 298 E CA 0.641 57.027 56.400 -0.023 0.000 0.828 298 E CB 0.370 30.065 29.700 -0.008 0.000 0.763 298 E HN 0.985 nan 8.360 nan 0.000 0.478 299 E N -0.582 119.598 120.200 -0.033 0.000 2.720 299 E HA 0.142 4.492 4.350 0.001 0.000 0.298 299 E C -1.410 175.166 176.600 -0.039 0.000 1.150 299 E CA -0.475 55.906 56.400 -0.032 0.000 0.921 299 E CB -0.074 29.616 29.700 -0.017 0.000 1.164 299 E HN -0.174 nan 8.360 nan 0.000 0.447 300 I N 1.989 122.534 120.570 -0.041 0.000 2.416 300 I HA 0.172 4.342 4.170 0.001 0.000 0.288 300 I C -0.106 176.002 176.117 -0.014 0.000 1.051 300 I CA -0.418 60.859 61.300 -0.040 0.000 1.375 300 I CB 1.346 39.334 38.000 -0.021 0.000 1.407 300 I HN 0.418 nan 8.210 nan 0.000 0.516 301 V N 6.549 126.446 119.914 -0.028 0.000 2.364 301 V HA 0.170 4.291 4.120 0.001 0.000 0.272 301 V C 0.412 176.517 176.094 0.018 0.000 1.036 301 V CA -0.664 61.639 62.300 0.006 0.000 0.880 301 V CB 0.722 32.568 31.823 0.037 0.000 0.991 301 V HN 0.652 nan 8.190 nan 0.000 0.460 302 E N 5.206 125.376 120.200 -0.050 0.000 1.814 302 E HA 0.082 4.433 4.350 0.001 0.000 0.264 302 E C -0.578 175.961 176.600 -0.101 0.000 1.179 302 E CA -0.294 55.859 56.400 -0.410 0.000 0.972 302 E CB 0.297 29.688 29.700 -0.516 0.000 1.077 302 E HN 0.547 nan 8.360 nan 0.000 0.417 303 W N 1.186 122.477 121.300 -0.014 0.000 2.079 303 W HA 0.094 4.753 4.660 -0.001 0.000 0.354 303 W C 0.499 177.029 176.519 0.019 0.000 1.302 303 W CA -0.529 56.864 57.345 0.081 0.000 1.281 303 W CB 0.194 29.791 29.460 0.229 0.000 1.165 303 W HN 0.307 nan 8.180 nan 0.000 0.603 304 D N 1.017 121.573 120.400 0.259 0.000 2.414 304 D HA 0.434 5.075 4.640 0.001 0.000 0.232 304 D C -1.206 175.202 176.300 0.179 0.000 1.070 304 D CA -0.315 53.776 54.000 0.152 0.000 0.839 304 D CB 0.360 41.195 40.800 0.059 0.000 1.079 304 D HN -0.069 nan 8.370 nan 0.000 0.521 305 L N 2.370 123.731 121.223 0.230 0.000 2.322 305 L HA 0.512 4.852 4.340 0.001 0.000 0.269 305 L C 0.564 177.535 176.870 0.168 0.000 1.012 305 L CA -1.119 53.851 54.840 0.217 0.000 0.815 305 L CB 0.969 43.191 42.059 0.271 0.000 1.295 305 L HN 0.322 nan 8.230 nan 0.000 0.438 306 D N -0.939 119.559 120.400 0.163 0.000 2.346 306 D HA 0.018 4.659 4.640 0.001 0.000 0.249 306 D C 0.455 176.844 176.300 0.149 0.000 1.308 306 D CA -0.155 53.932 54.000 0.145 0.000 0.987 306 D CB 0.414 41.305 40.800 0.153 0.000 1.114 306 D HN 0.682 nan 8.370 nan 0.000 0.529 307 D N -1.218 119.262 120.400 0.134 0.000 2.183 307 D HA -0.215 4.425 4.640 0.001 0.000 0.203 307 D C 1.898 178.264 176.300 0.111 0.000 0.969 307 D CA 0.703 54.770 54.000 0.112 0.000 0.842 307 D CB -0.668 40.187 40.800 0.093 0.000 0.957 307 D HN 0.513 nan 8.370 nan 0.000 0.484 308 Y N 2.200 122.540 120.300 0.067 0.000 2.151 308 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 308 Y C 2.057 178.002 175.900 0.075 0.000 1.166 308 Y CA 1.923 60.060 58.100 0.061 0.000 1.163 308 Y CB -0.224 38.271 38.460 0.058 0.000 0.974 308 Y HN -0.111 nan 8.280 nan 0.000 0.511 309 E N -0.042 120.103 120.200 -0.091 0.000 2.016 309 E HA -0.225 4.126 4.350 0.001 0.000 0.190 309 E C 2.230 178.779 176.600 -0.085 0.000 0.985 309 E CA 1.508 57.833 56.400 -0.125 0.000 0.802 309 E CB -0.292 29.469 29.700 0.102 0.000 0.762 309 E HN 0.585 nan 8.360 nan 0.000 0.448 310 Q N 0.427 120.248 119.800 0.034 0.000 2.242 310 Q HA -0.265 4.076 4.340 0.001 0.000 0.211 310 Q C 1.305 177.314 176.000 0.014 0.000 0.992 310 Q CA 1.820 57.668 55.803 0.076 0.000 0.889 310 Q CB -0.236 28.570 28.738 0.113 0.000 0.913 310 Q HN 0.327 nan 8.270 nan 0.000 0.422 311 D N -0.215 120.152 120.400 -0.055 0.000 2.289 311 D HA 0.002 4.643 4.640 0.001 0.000 0.207 311 D C 1.646 177.863 176.300 -0.138 0.000 0.966 311 D CA 0.437 54.394 54.000 -0.070 0.000 0.868 311 D CB 0.169 40.937 40.800 -0.053 0.000 0.943 311 D HN 0.137 nan 8.370 nan 0.000 0.514 312 L N 0.036 121.125 121.223 -0.224 0.000 2.044 312 L HA -0.046 4.295 4.340 0.001 0.000 0.205 312 L C 2.372 179.107 176.870 -0.226 0.000 1.075 312 L CA 0.738 55.434 54.840 -0.240 0.000 0.747 312 L CB -0.386 41.494 42.059 -0.298 0.000 0.903 312 L HN 0.139 nan 8.230 nan 0.000 0.435 313 M N 0.003 119.476 119.600 -0.212 0.000 2.106 313 M HA -0.259 4.222 4.480 0.001 0.000 0.259 313 M C 2.379 178.422 176.300 -0.428 0.000 1.068 313 M CA 2.095 57.201 55.300 -0.323 0.000 1.100 313 M CB -0.143 32.366 32.600 -0.151 0.000 1.351 313 M HN 0.303 nan 8.290 nan 0.000 0.404 314 A N 0.652 123.365 122.820 -0.178 0.000 1.873 314 A HA -0.256 4.065 4.320 0.001 0.000 0.218 314 A C 1.580 179.059 177.584 -0.175 0.000 1.193 314 A CA 2.394 54.390 52.037 -0.069 0.000 0.629 314 A CB -1.138 17.873 19.000 0.019 0.000 0.826 314 A HN 0.594 nan 8.150 nan 0.000 0.447 315 D N 0.070 120.365 120.400 -0.175 0.000 2.104 315 D HA -0.079 4.562 4.640 0.001 0.000 0.194 315 D C 2.260 178.418 176.300 -0.237 0.000 0.994 315 D CA 1.695 55.598 54.000 -0.162 0.000 0.830 315 D CB -0.694 40.024 40.800 -0.137 0.000 0.959 315 D HN 0.446 nan 8.370 nan 0.000 0.452 316 A N 1.317 123.925 122.820 -0.353 0.000 1.859 316 A HA -0.163 4.157 4.320 0.001 0.000 0.217 316 A C 2.371 179.632 177.584 -0.539 0.000 1.198 316 A CA 3.048 54.812 52.037 -0.456 0.000 0.629 316 A CB -1.193 17.425 19.000 -0.635 0.000 0.830 316 A HN 0.254 nan 8.150 nan 0.000 0.446 317 A N -0.666 121.652 122.820 -0.835 0.000 1.884 317 A HA -0.281 4.040 4.320 0.001 0.000 0.219 317 A C 2.069 179.520 177.584 -0.222 0.000 1.197 317 A CA 2.297 53.940 52.037 -0.657 0.000 0.637 317 A CB -0.728 17.738 19.000 -0.890 0.000 0.827 317 A HN 0.716 nan 8.150 nan 0.000 0.450 318 E N -0.487 119.620 120.200 -0.156 0.000 2.015 318 E HA -0.228 4.123 4.350 0.001 0.000 0.191 318 E C 2.128 178.700 176.600 -0.046 0.000 0.991 318 E CA 1.467 57.835 56.400 -0.053 0.000 0.802 318 E CB -0.181 29.501 29.700 -0.030 0.000 0.759 318 E HN 0.585 nan 8.360 nan 0.000 0.447 319 K N 0.081 120.437 120.400 -0.074 0.000 2.052 319 K HA -0.242 4.078 4.320 0.001 0.000 0.215 319 K C 2.062 178.646 176.600 -0.026 0.000 1.053 319 K CA 1.719 57.974 56.287 -0.053 0.000 0.934 319 K CB -0.191 32.264 32.500 -0.076 0.000 0.717 319 K HN 0.116 nan 8.250 nan 0.000 0.450 320 L N 1.016 122.215 121.223 -0.040 0.000 2.083 320 L HA -0.121 4.220 4.340 0.001 0.000 0.209 320 L C 2.620 179.528 176.870 0.064 0.000 1.083 320 L CA 1.657 56.503 54.840 0.011 0.000 0.752 320 L CB -1.139 40.923 42.059 0.006 0.000 0.899 320 L HN 0.270 nan 8.230 nan 0.000 0.433 321 S N -0.937 114.796 115.700 0.056 0.000 2.355 321 S HA -0.164 4.307 4.470 0.001 0.000 0.222 321 S C 1.680 176.336 174.600 0.095 0.000 1.031 321 S CA 1.220 59.480 58.200 0.099 0.000 0.993 321 S CB -0.142 63.109 63.200 0.085 0.000 0.859 321 S HN 0.432 nan 8.310 nan 0.000 0.453 322 D N 1.272 121.701 120.400 0.049 0.000 2.106 322 D HA -0.133 4.507 4.640 0.001 0.000 0.191 322 D C 2.200 178.518 176.300 0.029 0.000 0.997 322 D CA 1.363 55.380 54.000 0.028 0.000 0.834 322 D CB -0.643 40.161 40.800 0.008 0.000 0.956 322 D HN 0.550 nan 8.370 nan 0.000 0.448 323 Q N -0.952 118.872 119.800 0.040 0.000 2.234 323 Q HA -0.181 4.159 4.340 0.001 0.000 0.206 323 Q C 1.196 177.239 176.000 0.071 0.000 0.980 323 Q CA 0.718 56.546 55.803 0.041 0.000 0.869 323 Q CB -0.169 28.595 28.738 0.044 0.000 0.912 323 Q HN 0.367 nan 8.270 nan 0.000 0.436 324 Y N 0.773 121.064 120.300 -0.015 0.000 2.471 324 Y HA -0.031 4.520 4.550 0.001 0.000 0.321 324 Y C 0.024 175.908 175.900 -0.026 0.000 1.195 324 Y CA 0.255 58.343 58.100 -0.020 0.000 1.272 324 Y CB 0.057 38.520 38.460 0.004 0.000 1.097 324 Y HN 0.067 nan 8.280 nan 0.000 0.507 325 D N -1.636 118.662 120.400 -0.170 0.000 2.766 325 D HA 0.022 4.663 4.640 0.001 0.000 0.284 325 D C 1.741 177.934 176.300 -0.177 0.000 1.050 325 D CA 0.667 54.553 54.000 -0.189 0.000 0.945 325 D CB 0.222 40.973 40.800 -0.082 0.000 1.272 325 D HN 0.136 nan 8.370 nan 0.000 0.482 326 K N 0.191 120.522 120.400 -0.116 0.000 2.032 326 K HA -0.052 4.269 4.320 0.001 0.000 0.209 326 K C 0.278 176.797 176.600 -0.135 0.000 1.048 326 K CA 0.705 56.935 56.287 -0.095 0.000 0.927 326 K CB 0.065 32.531 32.500 -0.058 0.000 0.712 326 K HN 0.075 nan 8.250 nan 0.000 0.441 327 I N 0.949 121.418 120.570 -0.169 0.000 2.440 327 I HA 0.028 4.198 4.170 0.001 0.000 0.294 327 I C 0.071 175.907 176.117 -0.469 0.000 0.995 327 I CA 0.398 61.562 61.300 -0.226 0.000 1.306 327 I CB 1.358 39.291 38.000 -0.112 0.000 1.407 327 I HN 0.234 nan 8.210 nan 0.000 0.501 328 S N 0.000 115.421 115.700 -0.465 0.000 2.498 328 S HA 0.000 4.471 4.470 0.001 0.000 0.327 328 S CA 0.000 57.875 58.200 -0.541 0.000 1.107 328 S CB 0.000 62.943 63.200 -0.429 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517