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 2gam_1_B DATA FIRST_RESID 56 DATA SEQUENCE NVNCTKILQG DPEEIQKVKX XXXXXXXXXR PRWTPHDYIN MTRDCASFIR DATA SEQUENCE TRKYIVEPLT KEEVGFPIAY SIVVHHKIEM LDRLLRAIYM PQNFYCIHVD DATA SEQUENCE RKAEESFLAA VQGIASCFDN VFVASQLESV VYASWTRVKA DLNCMKDLYR DATA SEQUENCE MNANWKYLIN LCGMDFPIKT NLEIVRKLKC STGENNLETE KMPPNKEERW DATA SEQUENCE KKRYAVVDGK LTNTGIVKAP PPLKTPLFSG SAYFVVTREY VGYVLENENI DATA SEQUENCE QKLMEWAQDT YSPDEFLWAT IQRIPEVPGS FPSSNKYDLS DMNAIARFVK DATA SEQUENCE WQYFEGDVSN GAPYPPCSGV HVRSVCVFGA GDLSWMLRQH HLFANKFDMD DATA SEQUENCE VDPFAIQCLD EHLRRKALE 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 56 N HA 0.000 nan 4.740 nan 0.000 0.220 56 N C 0.000 175.528 175.510 0.030 0.000 1.280 56 N CA 0.000 53.070 53.050 0.033 0.000 0.885 56 N CB 0.000 38.497 38.487 0.017 0.000 1.341 57 V N 2.349 122.296 119.914 0.056 0.000 2.694 57 V HA 0.069 4.189 4.120 0.000 0.000 0.306 57 V C 0.321 176.440 176.094 0.043 0.000 1.054 57 V CA 0.046 62.368 62.300 0.037 0.000 1.161 57 V CB 0.624 32.504 31.823 0.095 0.000 0.916 57 V HN 0.419 nan 8.190 nan 0.000 0.490 58 N N 3.755 122.466 118.700 0.018 0.000 2.645 58 N HA 0.110 4.850 4.740 0.000 0.000 0.233 58 N C 0.860 176.386 175.510 0.027 0.000 1.058 58 N CA -0.191 52.872 53.050 0.021 0.000 0.942 58 N CB 0.797 39.289 38.487 0.009 0.000 1.210 58 N HN 0.764 nan 8.380 nan 0.000 0.512 59 C N 1.097 120.423 119.300 0.043 0.000 2.388 59 C HA -0.214 4.246 4.460 0.000 0.000 0.277 59 C C 2.830 177.838 174.990 0.030 0.000 1.210 59 C CA 1.893 60.938 59.018 0.046 0.000 1.743 59 C CB -1.332 26.440 27.740 0.053 0.000 2.047 59 C HN 0.859 nan 8.230 nan 0.000 0.458 60 T N -0.028 114.546 114.554 0.032 0.000 2.721 60 T HA -0.297 4.053 4.350 0.000 0.000 0.268 60 T C 1.562 176.268 174.700 0.011 0.000 1.038 60 T CA 2.061 64.177 62.100 0.027 0.000 1.145 60 T CB -0.482 68.404 68.868 0.030 0.000 0.858 60 T HN 0.656 nan 8.240 nan 0.000 0.459 61 K N 0.208 120.614 120.400 0.010 0.000 2.062 61 K HA 0.101 4.421 4.320 0.000 0.000 0.205 61 K C 2.239 178.840 176.600 0.001 0.000 1.051 61 K CA 1.264 57.553 56.287 0.003 0.000 0.941 61 K CB -0.318 32.182 32.500 0.001 0.000 0.719 61 K HN 0.293 nan 8.250 nan 0.000 0.440 62 I N 1.524 122.096 120.570 0.004 0.000 2.264 62 I HA -0.245 3.925 4.170 0.000 0.000 0.248 62 I C 1.856 177.971 176.117 -0.004 0.000 1.111 62 I CA 1.363 62.667 61.300 0.005 0.000 1.382 62 I CB -0.302 37.710 38.000 0.021 0.000 1.060 62 I HN 0.092 nan 8.210 nan 0.000 0.418 63 L N -0.294 120.916 121.223 -0.022 0.000 2.633 63 L HA -0.149 4.191 4.340 0.000 0.000 0.235 63 L C 1.560 178.398 176.870 -0.053 0.000 1.163 63 L CA 0.823 55.623 54.840 -0.068 0.000 0.859 63 L CB -0.511 41.476 42.059 -0.119 0.000 0.973 63 L HN 0.402 nan 8.230 nan 0.000 0.451 64 Q N -1.026 118.762 119.800 -0.020 0.000 2.171 64 Q HA 0.211 4.551 4.340 0.000 0.000 0.218 64 Q C 1.419 177.425 176.000 0.009 0.000 0.822 64 Q CA 0.458 56.256 55.803 -0.009 0.000 0.987 64 Q CB 1.281 30.016 28.738 -0.004 0.000 1.144 64 Q HN 0.449 nan 8.270 nan 0.000 0.494 65 G N 1.954 110.763 108.800 0.015 0.000 2.225 65 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 65 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 65 G C 0.049 174.961 174.900 0.021 0.000 0.988 65 G CA 0.242 45.360 45.100 0.030 0.000 0.625 65 G HN 0.479 nan 8.290 nan 0.000 0.527 66 D N 1.579 121.986 120.400 0.012 0.000 2.854 66 D HA 0.213 4.853 4.640 0.000 0.000 0.243 66 D C -0.105 176.196 176.300 0.003 0.000 1.243 66 D CA -0.142 53.862 54.000 0.006 0.000 0.883 66 D CB 0.616 41.417 40.800 0.001 0.000 1.145 66 D HN 0.239 nan 8.370 nan 0.000 0.555 67 P HA -0.173 nan 4.420 nan 0.000 0.218 67 P C 1.098 178.393 177.300 -0.010 0.000 1.148 67 P CA 0.775 63.875 63.100 0.000 0.000 0.822 67 P CB 0.218 31.920 31.700 0.003 0.000 0.784 68 E N 0.031 120.225 120.200 -0.011 0.000 2.007 68 E HA -0.219 4.131 4.350 0.000 0.000 0.203 68 E C 1.964 178.547 176.600 -0.029 0.000 1.020 68 E CA 1.291 57.681 56.400 -0.018 0.000 0.845 68 E CB -0.896 28.796 29.700 -0.015 0.000 0.779 68 E HN 0.289 nan 8.360 nan 0.000 0.466 69 E N 0.618 120.800 120.200 -0.030 0.000 2.070 69 E HA -0.184 4.166 4.350 0.000 0.000 0.197 69 E C 2.208 178.771 176.600 -0.062 0.000 1.004 69 E CA 0.604 56.976 56.400 -0.047 0.000 0.805 69 E CB -0.429 29.251 29.700 -0.034 0.000 0.744 69 E HN 0.265 nan 8.360 nan 0.000 0.451 70 I N 1.191 121.738 120.570 -0.038 0.000 2.236 70 I HA -0.300 3.870 4.170 0.000 0.000 0.249 70 I C 2.500 178.586 176.117 -0.051 0.000 1.102 70 I CA 1.487 62.767 61.300 -0.035 0.000 1.365 70 I CB -1.122 36.872 38.000 -0.010 0.000 1.051 70 I HN 0.175 nan 8.210 nan 0.000 0.420 71 Q N 1.532 121.304 119.800 -0.047 0.000 2.062 71 Q HA -0.125 4.215 4.340 0.000 0.000 0.196 71 Q C 2.123 178.077 176.000 -0.076 0.000 0.967 71 Q CA 1.634 57.407 55.803 -0.050 0.000 0.832 71 Q CB -0.157 28.560 28.738 -0.035 0.000 0.899 71 Q HN 0.376 nan 8.270 nan 0.000 0.442 72 K N -0.651 119.698 120.400 -0.086 0.000 2.160 72 K HA -0.135 4.185 4.320 0.000 0.000 0.206 72 K C 1.860 178.352 176.600 -0.181 0.000 1.047 72 K CA 1.399 57.620 56.287 -0.110 0.000 0.930 72 K CB -0.104 32.336 32.500 -0.100 0.000 0.720 72 K HN 0.061 nan 8.250 nan 0.000 0.450 73 V N 1.046 120.823 119.914 -0.227 0.000 2.261 73 V HA -0.126 3.994 4.120 0.000 0.000 0.235 73 V C 1.419 177.372 176.094 -0.234 0.000 1.044 73 V CA 0.697 62.767 62.300 -0.382 0.000 1.007 73 V CB -0.356 31.232 31.823 -0.392 0.000 0.647 73 V HN 0.294 nan 8.190 nan 0.000 0.462 86 P HA 0.135 nan 4.420 nan 0.000 0.264 86 P C -1.063 176.154 177.300 -0.139 0.000 1.236 86 P CA -0.078 62.970 63.100 -0.088 0.000 0.811 86 P CB 0.382 32.019 31.700 -0.105 0.000 0.840 87 R N 2.956 123.408 120.500 -0.081 0.000 2.534 87 R HA 0.308 4.648 4.340 0.000 0.000 0.301 87 R C -0.473 175.869 176.300 0.071 0.000 0.961 87 R CA -0.770 55.292 56.100 -0.063 0.000 0.871 87 R CB 0.825 31.122 30.300 -0.006 0.000 1.170 87 R HN 0.286 nan 8.270 nan 0.000 0.446 88 W N 2.286 123.629 121.300 0.073 0.000 2.124 88 W HA 0.059 4.719 4.660 -0.000 0.000 0.356 88 W C 0.558 177.170 176.519 0.155 0.000 1.302 88 W CA 0.263 57.669 57.345 0.101 0.000 1.293 88 W CB 0.725 30.262 29.460 0.127 0.000 1.199 88 W HN 0.648 nan 8.180 nan 0.000 0.606 89 T N -1.993 112.822 114.554 0.436 0.000 2.887 89 T HA 0.374 4.724 4.350 0.000 0.000 0.292 89 T C -2.133 172.764 174.700 0.329 0.000 1.087 89 T CA -1.831 60.465 62.100 0.326 0.000 1.009 89 T CB 2.333 71.358 68.868 0.262 0.000 1.203 89 T HN -0.090 nan 8.240 nan 0.000 0.518 90 P HA -0.144 nan 4.420 nan 0.000 0.216 90 P C 1.110 178.451 177.300 0.068 0.000 1.157 90 P CA 1.599 64.787 63.100 0.146 0.000 0.880 90 P CB -0.172 31.559 31.700 0.051 0.000 0.791 91 H N -0.860 118.264 119.070 0.090 0.000 2.353 91 H HA -0.142 4.414 4.556 0.000 0.000 0.298 91 H C 1.693 177.018 175.328 -0.004 0.000 1.103 91 H CA 1.808 57.878 56.048 0.037 0.000 1.293 91 H CB -0.637 29.147 29.762 0.036 0.000 1.372 91 H HN 0.195 nan 8.280 nan 0.000 0.501 92 D N -0.431 120.043 120.400 0.123 0.000 2.218 92 D HA -0.159 4.481 4.640 0.000 0.000 0.204 92 D C 1.545 177.652 176.300 -0.322 0.000 0.976 92 D CA 1.134 55.087 54.000 -0.078 0.000 0.853 92 D CB -0.169 40.600 40.800 -0.052 0.000 0.939 92 D HN 0.467 nan 8.370 nan 0.000 0.481 93 Y N 0.924 121.118 120.300 -0.177 0.000 2.269 93 Y HA 0.036 4.586 4.550 0.000 0.000 0.294 93 Y C 2.488 178.229 175.900 -0.265 0.000 1.120 93 Y CA 0.366 58.309 58.100 -0.262 0.000 1.159 93 Y CB -0.097 38.234 38.460 -0.215 0.000 1.024 93 Y HN -0.132 nan 8.280 nan 0.000 0.532 94 I N 0.160 120.695 120.570 -0.058 0.000 2.315 94 I HA -0.352 3.818 4.170 0.000 0.000 0.251 94 I C 1.915 177.958 176.117 -0.123 0.000 1.125 94 I CA 1.812 63.047 61.300 -0.109 0.000 1.392 94 I CB -0.347 37.598 38.000 -0.091 0.000 1.065 94 I HN 0.292 nan 8.210 nan 0.000 0.424 95 N N 0.874 119.504 118.700 -0.116 0.000 2.333 95 N HA -0.043 4.697 4.740 0.000 0.000 0.178 95 N C 1.859 177.273 175.510 -0.159 0.000 1.018 95 N CA 0.936 53.919 53.050 -0.113 0.000 0.882 95 N CB 0.018 38.460 38.487 -0.076 0.000 0.984 95 N HN 0.176 nan 8.380 nan 0.000 0.434 96 M N -0.663 118.789 119.600 -0.247 0.000 2.349 96 M HA -0.014 4.466 4.480 0.000 0.000 0.266 96 M C 1.434 177.602 176.300 -0.221 0.000 1.076 96 M CA 1.289 56.447 55.300 -0.236 0.000 1.126 96 M CB -0.103 32.274 32.600 -0.372 0.000 1.392 96 M HN 0.279 nan 8.290 nan 0.000 0.440 97 T N -2.853 111.492 114.554 -0.348 0.000 3.081 97 T HA 0.112 4.462 4.350 0.000 0.000 0.255 97 T C 1.789 176.332 174.700 -0.261 0.000 1.113 97 T CA -0.075 61.763 62.100 -0.437 0.000 1.082 97 T CB -0.071 68.455 68.868 -0.570 0.000 0.939 97 T HN 0.126 nan 8.240 nan 0.000 0.506 98 R N 2.074 122.465 120.500 -0.181 0.000 2.133 98 R HA -0.035 4.305 4.340 0.000 0.000 0.247 98 R C 0.466 176.695 176.300 -0.119 0.000 1.151 98 R CA 1.403 57.424 56.100 -0.131 0.000 0.971 98 R CB -0.897 29.346 30.300 -0.095 0.000 0.866 98 R HN 0.570 nan 8.270 nan 0.000 0.447 99 D N -0.604 119.732 120.400 -0.106 0.000 2.460 99 D HA 0.124 4.764 4.640 0.000 0.000 0.232 99 D C 0.723 176.974 176.300 -0.082 0.000 1.079 99 D CA -0.350 53.599 54.000 -0.083 0.000 0.864 99 D CB 0.605 41.373 40.800 -0.054 0.000 1.048 99 D HN -0.050 nan 8.370 nan 0.000 0.523 100 C N 3.210 122.435 119.300 -0.124 0.000 2.388 100 C HA -0.133 4.327 4.460 0.000 0.000 0.277 100 C C 2.806 177.739 174.990 -0.094 0.000 1.210 100 C CA 1.109 60.035 59.018 -0.154 0.000 1.743 100 C CB -1.210 26.384 27.740 -0.242 0.000 2.047 100 C HN 0.832 nan 8.230 nan 0.000 0.458 101 A N 1.315 124.083 122.820 -0.086 0.000 1.958 101 A HA -0.241 4.079 4.320 0.000 0.000 0.221 101 A C 2.290 179.853 177.584 -0.034 0.000 1.178 101 A CA 2.905 54.907 52.037 -0.059 0.000 0.642 101 A CB -0.848 18.125 19.000 -0.045 0.000 0.816 101 A HN 0.785 nan 8.150 nan 0.000 0.453 102 S N -1.456 114.233 115.700 -0.018 0.000 2.362 102 S HA -0.094 4.376 4.470 0.000 0.000 0.221 102 S C 1.841 176.449 174.600 0.014 0.000 1.032 102 S CA 1.134 59.331 58.200 -0.005 0.000 0.973 102 S CB -0.794 62.404 63.200 -0.004 0.000 0.849 102 S HN 0.580 nan 8.310 nan 0.000 0.465 103 F N 2.673 122.546 119.950 -0.128 0.000 2.065 103 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 103 F C 1.793 177.535 175.800 -0.096 0.000 1.112 103 F CA 1.261 59.177 58.000 -0.140 0.000 1.212 103 F CB -0.750 38.127 39.000 -0.204 0.000 0.975 103 F HN 0.132 nan 8.300 nan 0.000 0.476 104 I N 0.688 121.137 120.570 -0.202 0.000 2.208 104 I HA -0.269 3.901 4.170 0.000 0.000 0.245 104 I C 2.711 178.769 176.117 -0.099 0.000 1.097 104 I CA 1.653 62.817 61.300 -0.227 0.000 1.363 104 I CB -0.909 37.027 38.000 -0.106 0.000 1.051 104 I HN 0.148 nan 8.210 nan 0.000 0.413 105 R N -0.271 120.191 120.500 -0.064 0.000 2.075 105 R HA -0.130 4.210 4.340 0.000 0.000 0.232 105 R C 2.203 178.483 176.300 -0.034 0.000 1.126 105 R CA 1.887 57.971 56.100 -0.027 0.000 0.963 105 R CB -0.272 30.018 30.300 -0.016 0.000 0.858 105 R HN 0.296 nan 8.270 nan 0.000 0.435 106 T N 0.719 115.238 114.554 -0.058 0.000 2.770 106 T HA 0.003 4.353 4.350 0.000 0.000 0.263 106 T C 1.604 176.270 174.700 -0.056 0.000 1.039 106 T CA 0.754 62.829 62.100 -0.042 0.000 1.142 106 T CB -0.038 68.811 68.868 -0.032 0.000 0.868 106 T HN 0.169 nan 8.240 nan 0.000 0.435 107 R N 1.232 121.640 120.500 -0.154 0.000 2.328 107 R HA 0.119 4.459 4.340 0.000 0.000 0.200 107 R C 0.306 176.593 176.300 -0.021 0.000 0.983 107 R CA 0.152 56.177 56.100 -0.125 0.000 1.062 107 R CB -0.246 29.821 30.300 -0.389 0.000 0.956 107 R HN 0.483 nan 8.270 nan 0.000 0.479 108 K N 0.188 120.583 120.400 -0.009 0.000 3.071 108 K HA -0.231 4.089 4.320 0.000 0.000 0.262 108 K C -0.661 175.953 176.600 0.023 0.000 0.977 108 K CA 0.621 56.913 56.287 0.008 0.000 0.721 108 K CB -1.594 30.896 32.500 -0.016 0.000 1.293 108 K HN 0.239 nan 8.250 nan 0.000 0.475 109 Y N 0.135 120.373 120.300 -0.104 0.000 2.379 109 Y HA 0.155 4.705 4.550 -0.000 0.000 0.337 109 Y C 1.427 177.342 175.900 0.025 0.000 1.238 109 Y CA -0.497 57.562 58.100 -0.069 0.000 1.405 109 Y CB 0.608 39.004 38.460 -0.106 0.000 1.310 109 Y HN 0.072 nan 8.280 nan 0.000 0.569 110 I N 3.609 124.310 120.570 0.218 0.000 2.304 110 I HA 0.094 4.264 4.170 0.000 0.000 0.291 110 I C 0.222 176.535 176.117 0.326 0.000 1.018 110 I CA -0.333 61.084 61.300 0.196 0.000 1.260 110 I CB 0.841 38.899 38.000 0.098 0.000 1.390 110 I HN 0.486 nan 8.210 nan 0.000 0.475 111 V N 1.240 121.308 119.914 0.256 0.000 3.176 111 V HA 0.410 4.530 4.120 0.000 0.000 0.332 111 V C 0.139 176.329 176.094 0.160 0.000 1.414 111 V CA 0.003 62.475 62.300 0.286 0.000 1.133 111 V CB -0.222 31.769 31.823 0.279 0.000 1.088 111 V HN 0.590 nan 8.190 nan 0.000 0.473 112 E N 1.842 122.106 120.200 0.107 0.000 2.279 112 E HA 0.455 4.805 4.350 0.000 0.000 0.252 112 E C -2.871 173.754 176.600 0.041 0.000 0.894 112 E CA -1.879 54.560 56.400 0.066 0.000 0.785 112 E CB 2.115 31.849 29.700 0.055 0.000 1.237 112 E HN 0.236 nan 8.360 nan 0.000 0.418 113 P HA -0.133 nan 4.420 nan 0.000 0.264 113 P C 0.621 177.931 177.300 0.015 0.000 1.156 113 P CA 0.118 63.227 63.100 0.015 0.000 0.756 113 P CB 0.595 32.306 31.700 0.018 0.000 0.764 114 L N 1.417 122.646 121.223 0.009 0.000 2.307 114 L HA 0.127 4.467 4.340 0.000 0.000 0.211 114 L C 1.329 178.202 176.870 0.005 0.000 1.099 114 L CA 1.476 56.319 54.840 0.004 0.000 0.816 114 L CB -0.892 41.164 42.059 -0.005 0.000 0.952 114 L HN 0.530 nan 8.230 nan 0.000 0.455 115 T N -6.234 108.326 114.554 0.011 0.000 2.821 115 T HA 0.311 4.661 4.350 0.000 0.000 0.306 115 T C 0.533 175.247 174.700 0.024 0.000 1.313 115 T CA -0.801 61.307 62.100 0.013 0.000 1.012 115 T CB 1.650 70.523 68.868 0.008 0.000 1.298 115 T HN -0.133 nan 8.240 nan 0.000 0.502 116 K N 0.117 120.532 120.400 0.026 0.000 2.228 116 K HA 0.015 4.335 4.320 0.000 0.000 0.202 116 K C 2.023 178.653 176.600 0.050 0.000 1.051 116 K CA 0.858 57.166 56.287 0.036 0.000 0.960 116 K CB 0.020 32.538 32.500 0.031 0.000 0.743 116 K HN 0.780 nan 8.250 nan 0.000 0.458 117 E N 1.689 121.914 120.200 0.043 0.000 2.085 117 E HA -0.226 4.124 4.350 0.000 0.000 0.194 117 E C 1.495 178.148 176.600 0.088 0.000 0.994 117 E CA 1.339 57.771 56.400 0.053 0.000 0.801 117 E CB 0.203 29.914 29.700 0.018 0.000 0.743 117 E HN 0.304 nan 8.360 nan 0.000 0.453 118 E N -0.243 119.999 120.200 0.071 0.000 2.107 118 E HA -0.132 4.218 4.350 0.000 0.000 0.191 118 E C 2.174 178.846 176.600 0.120 0.000 0.982 118 E CA 1.076 57.535 56.400 0.099 0.000 0.809 118 E CB 0.166 29.899 29.700 0.056 0.000 0.756 118 E HN 0.149 nan 8.360 nan 0.000 0.459 119 V N 0.849 120.813 119.914 0.083 0.000 2.594 119 V HA -0.158 3.962 4.120 0.000 0.000 0.253 119 V C 2.210 178.362 176.094 0.097 0.000 1.069 119 V CA 1.853 64.197 62.300 0.073 0.000 1.082 119 V CB -0.609 31.245 31.823 0.052 0.000 0.680 119 V HN 0.389 nan 8.190 nan 0.000 0.469 120 G N -2.074 106.799 108.800 0.121 0.000 2.712 120 G HA2 -0.097 3.863 3.960 0.000 0.000 0.212 120 G HA3 -0.097 3.863 3.960 0.000 0.000 0.212 120 G C 0.440 175.458 174.900 0.197 0.000 1.142 120 G CA 0.030 45.210 45.100 0.134 0.000 0.789 120 G HN 0.473 nan 8.290 nan 0.000 0.535 121 F N 1.687 121.676 119.950 0.065 0.000 2.564 121 F HA 0.451 4.978 4.527 -0.000 0.000 0.361 121 F C -2.506 173.361 175.800 0.112 0.000 1.161 121 F CA -2.667 55.386 58.000 0.088 0.000 1.198 121 F CB 2.060 41.108 39.000 0.079 0.000 1.424 121 F HN -0.149 nan 8.300 nan 0.000 0.517 122 P HA 0.243 nan 4.420 nan 0.000 0.276 122 P C -0.806 176.590 177.300 0.160 0.000 1.230 122 P CA 0.104 63.291 63.100 0.145 0.000 0.776 122 P CB 1.080 32.942 31.700 0.270 0.000 0.888 123 I N 1.964 122.622 120.570 0.147 0.000 2.648 123 I HA 0.669 4.839 4.170 0.000 0.000 0.304 123 I C 0.151 176.194 176.117 -0.123 0.000 1.009 123 I CA -0.719 60.603 61.300 0.037 0.000 1.114 123 I CB 1.789 39.738 38.000 -0.084 0.000 1.293 123 I HN 0.241 nan 8.210 nan 0.000 0.449 124 A N 4.195 126.802 122.820 -0.356 0.000 2.374 124 A HA 0.860 5.180 4.320 0.000 0.000 0.317 124 A C -1.673 175.544 177.584 -0.611 0.000 1.094 124 A CA -0.397 51.283 52.037 -0.594 0.000 0.765 124 A CB 0.740 18.916 19.000 -1.373 0.000 1.268 124 A HN 0.559 nan 8.150 nan 0.000 0.438 125 Y N 0.216 120.257 120.300 -0.431 0.000 2.477 125 Y HA 0.569 5.119 4.550 0.000 0.000 0.347 125 Y C 0.490 176.249 175.900 -0.234 0.000 0.981 125 Y CA -0.368 57.553 58.100 -0.299 0.000 1.033 125 Y CB 2.649 40.978 38.460 -0.219 0.000 1.245 125 Y HN 0.582 nan 8.280 nan 0.000 0.455 126 S N 4.691 120.369 115.700 -0.037 0.000 2.577 126 S HA 0.559 5.029 4.470 0.000 0.000 0.294 126 S C -1.049 173.517 174.600 -0.057 0.000 1.161 126 S CA -0.527 57.633 58.200 -0.067 0.000 1.143 126 S CB -0.628 62.520 63.200 -0.086 0.000 0.991 126 S HN 0.544 nan 8.310 nan 0.000 0.475 127 I N 4.700 125.252 120.570 -0.029 0.000 2.297 127 I HA 0.349 4.519 4.170 0.000 0.000 0.291 127 I C -0.352 175.780 176.117 0.025 0.000 1.033 127 I CA -0.934 60.352 61.300 -0.025 0.000 1.253 127 I CB 1.421 39.405 38.000 -0.026 0.000 1.396 127 I HN 0.207 nan 8.210 nan 0.000 0.476 128 V N 7.706 127.636 119.914 0.027 0.000 2.385 128 V HA 0.334 4.454 4.120 0.000 0.000 0.269 128 V C 0.341 176.494 176.094 0.099 0.000 1.043 128 V CA -0.333 62.017 62.300 0.084 0.000 0.906 128 V CB 1.227 33.046 31.823 -0.007 0.000 0.995 128 V HN 0.609 nan 8.190 nan 0.000 0.467 129 V N 2.579 122.595 119.914 0.170 0.000 3.141 129 V HA 0.736 4.856 4.120 0.000 0.000 0.312 129 V C 0.057 176.314 176.094 0.271 0.000 1.157 129 V CA -0.200 62.223 62.300 0.205 0.000 1.041 129 V CB 2.009 34.010 31.823 0.297 0.000 1.071 129 V HN 0.961 nan 8.190 nan 0.000 0.441 130 H N -0.820 118.207 119.070 -0.072 0.000 3.770 130 H HA 0.516 5.072 4.556 0.000 0.000 0.264 130 H C 0.141 175.008 175.328 -0.767 0.000 1.164 130 H CA 0.352 56.264 56.048 -0.227 0.000 1.158 130 H CB 0.267 29.873 29.762 -0.261 0.000 1.653 130 H HN 1.146 nan 8.280 nan 0.000 0.795 131 H N -1.283 117.103 119.070 -1.140 0.000 2.848 131 H HA 0.238 4.794 4.556 0.000 0.000 0.257 131 H C -0.948 173.948 175.328 -0.720 0.000 1.477 131 H CA -1.192 53.889 56.048 -1.611 0.000 1.143 131 H CB 0.020 29.161 29.762 -1.034 0.000 1.820 131 H HN -0.001 nan 8.280 nan 0.000 0.594 132 K N -0.201 120.073 120.400 -0.209 0.000 3.239 132 K HA -0.158 4.162 4.320 0.000 0.000 0.270 132 K C 0.737 177.432 176.600 0.158 0.000 1.049 132 K CA 0.781 57.059 56.287 -0.016 0.000 0.769 132 K CB -1.460 31.084 32.500 0.073 0.000 1.305 132 K HN 0.585 nan 8.250 nan 0.000 0.469 133 I N 1.472 122.208 120.570 0.277 0.000 2.290 133 I HA -0.284 3.886 4.170 0.000 0.000 0.253 133 I C 2.277 178.373 176.117 -0.036 0.000 1.112 133 I CA 2.135 63.590 61.300 0.257 0.000 1.377 133 I CB -0.069 38.017 38.000 0.142 0.000 1.060 133 I HN 0.463 nan 8.210 nan 0.000 0.428 134 E N -0.672 119.585 120.200 0.096 0.000 2.285 134 E HA -0.162 4.188 4.350 0.000 0.000 0.194 134 E C 2.176 178.873 176.600 0.162 0.000 0.997 134 E CA 0.620 57.132 56.400 0.188 0.000 0.845 134 E CB 0.045 29.976 29.700 0.384 0.000 0.782 134 E HN 0.516 nan 8.360 nan 0.000 0.491 135 M N 0.047 119.729 119.600 0.137 0.000 2.160 135 M HA -0.105 4.375 4.480 0.000 0.000 0.264 135 M C 2.357 178.743 176.300 0.142 0.000 1.073 135 M CA 0.592 55.978 55.300 0.144 0.000 1.142 135 M CB -0.281 32.408 32.600 0.149 0.000 1.358 135 M HN 0.201 nan 8.290 nan 0.000 0.422 136 L N 1.307 122.605 121.223 0.125 0.000 2.042 136 L HA -0.242 4.098 4.340 0.000 0.000 0.210 136 L C 1.835 178.736 176.870 0.051 0.000 1.076 136 L CA 2.263 57.156 54.840 0.088 0.000 0.749 136 L CB -0.910 41.211 42.059 0.103 0.000 0.893 136 L HN 0.272 nan 8.230 nan 0.000 0.432 137 D N -0.664 119.756 120.400 0.034 0.000 2.087 137 D HA -0.239 4.401 4.640 0.000 0.000 0.192 137 D C 2.327 178.711 176.300 0.140 0.000 0.993 137 D CA 1.699 55.772 54.000 0.122 0.000 0.828 137 D CB -0.115 40.779 40.800 0.158 0.000 0.968 137 D HN 0.276 nan 8.370 nan 0.000 0.448 138 R N -0.800 119.794 120.500 0.157 0.000 2.091 138 R HA -0.128 4.212 4.340 0.000 0.000 0.238 138 R C 2.264 178.653 176.300 0.148 0.000 1.136 138 R CA 1.056 57.255 56.100 0.164 0.000 0.959 138 R CB -0.511 29.919 30.300 0.215 0.000 0.856 138 R HN 0.273 nan 8.270 nan 0.000 0.437 139 L N 1.252 122.551 121.223 0.127 0.000 1.970 139 L HA -0.186 4.154 4.340 0.000 0.000 0.212 139 L C 2.018 178.750 176.870 -0.229 0.000 1.071 139 L CA 1.678 56.460 54.840 -0.097 0.000 0.751 139 L CB -0.933 41.115 42.059 -0.020 0.000 0.889 139 L HN 0.196 nan 8.230 nan 0.000 0.432 140 L N -0.406 120.725 121.223 -0.154 0.000 1.971 140 L HA -0.316 4.024 4.340 0.000 0.000 0.215 140 L C 2.919 179.598 176.870 -0.319 0.000 1.072 140 L CA 2.117 56.824 54.840 -0.223 0.000 0.758 140 L CB -0.415 41.582 42.059 -0.103 0.000 0.889 140 L HN 0.425 nan 8.230 nan 0.000 0.433 141 R N -0.332 119.904 120.500 -0.440 0.000 2.117 141 R HA -0.219 4.121 4.340 0.000 0.000 0.243 141 R C 2.143 178.179 176.300 -0.440 0.000 1.143 141 R CA 1.537 57.135 56.100 -0.836 0.000 0.968 141 R CB -0.288 29.396 30.300 -1.028 0.000 0.863 141 R HN 0.483 nan 8.270 nan 0.000 0.444 142 A N 1.286 123.906 122.820 -0.334 0.000 1.972 142 A HA -0.117 4.203 4.320 0.000 0.000 0.219 142 A C 1.969 179.376 177.584 -0.295 0.000 1.169 142 A CA 1.595 53.439 52.037 -0.323 0.000 0.635 142 A CB -0.453 18.170 19.000 -0.628 0.000 0.810 142 A HN 0.627 nan 8.150 nan 0.000 0.446 143 I N -5.488 114.911 120.570 -0.285 0.000 3.974 143 I HA 0.380 4.550 4.170 0.000 0.000 0.334 143 I C 0.231 176.283 176.117 -0.109 0.000 1.437 143 I CA -0.736 60.456 61.300 -0.179 0.000 1.113 143 I CB 0.057 37.910 38.000 -0.244 0.000 1.063 143 I HN 0.119 nan 8.210 nan 0.000 0.400 144 Y N 3.463 123.574 120.300 -0.315 0.000 2.335 144 Y HA 0.646 5.196 4.550 0.000 0.000 0.331 144 Y C -0.257 175.585 175.900 -0.098 0.000 1.094 144 Y CA -0.057 57.833 58.100 -0.350 0.000 1.253 144 Y CB 0.675 38.852 38.460 -0.473 0.000 1.203 144 Y HN 0.116 nan 8.280 nan 0.000 0.508 145 M N 7.724 126.768 119.600 -0.926 0.000 2.413 145 M HA 0.226 4.706 4.480 0.000 0.000 0.287 145 M C -2.218 173.659 176.300 -0.705 0.000 1.186 145 M CA -2.371 52.594 55.300 -0.558 0.000 0.927 145 M CB 1.713 34.210 32.600 -0.172 0.000 1.715 145 M HN 0.280 nan 8.290 nan 0.000 0.478 146 P HA -0.190 nan 4.420 nan 0.000 0.215 146 P C 1.340 178.520 177.300 -0.200 0.000 1.153 146 P CA 1.581 64.585 63.100 -0.162 0.000 0.853 146 P CB 0.126 31.823 31.700 -0.005 0.000 0.788 147 Q N -0.157 119.536 119.800 -0.178 0.000 2.297 147 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 147 Q C 0.446 176.226 176.000 -0.367 0.000 0.962 147 Q CA 1.031 56.725 55.803 -0.182 0.000 0.879 147 Q CB -1.240 27.471 28.738 -0.044 0.000 0.947 147 Q HN 0.397 nan 8.270 nan 0.000 0.462 148 N N -0.307 118.177 118.700 -0.359 0.000 2.366 148 N HA 0.416 5.156 4.740 0.000 0.000 0.277 148 N C -1.158 173.846 175.510 -0.842 0.000 1.275 148 N CA -0.322 52.475 53.050 -0.422 0.000 0.964 148 N CB 0.406 38.723 38.487 -0.284 0.000 1.167 148 N HN -0.033 nan 8.380 nan 0.000 0.568 149 F N 0.369 120.074 119.950 -0.407 0.000 2.557 149 F HA 0.340 4.867 4.527 0.000 0.000 0.316 149 F C -1.250 174.263 175.800 -0.479 0.000 1.141 149 F CA -0.643 57.214 58.000 -0.239 0.000 0.922 149 F CB 1.055 39.943 39.000 -0.186 0.000 1.194 149 F HN 0.302 nan 8.300 nan 0.000 0.443 150 Y N 2.230 122.639 120.300 0.180 0.000 2.376 150 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 150 Y C -0.228 175.553 175.900 -0.198 0.000 0.970 150 Y CA -1.036 57.084 58.100 0.034 0.000 1.248 150 Y CB 1.658 40.122 38.460 0.006 0.000 1.117 150 Y HN 0.647 nan 8.280 nan 0.000 0.476 151 C N 6.509 125.672 119.300 -0.228 0.000 2.239 151 C HA 0.688 5.148 4.460 0.000 0.000 0.325 151 C C -0.251 174.536 174.990 -0.338 0.000 1.231 151 C CA -0.845 57.757 59.018 -0.694 0.000 1.652 151 C CB -1.915 25.520 27.740 -0.507 0.000 2.284 151 C HN 0.677 nan 8.230 nan 0.000 0.499 152 I N 6.691 127.062 120.570 -0.331 0.000 2.365 152 I HA 0.324 4.494 4.170 0.000 0.000 0.291 152 I C 0.594 176.676 176.117 -0.058 0.000 1.004 152 I CA 0.354 61.577 61.300 -0.128 0.000 1.311 152 I CB 0.493 38.429 38.000 -0.106 0.000 1.401 152 I HN 0.642 nan 8.210 nan 0.000 0.491 153 H N 6.584 125.615 119.070 -0.064 0.000 2.551 153 H HA 0.505 5.061 4.556 0.000 0.000 0.321 153 H C -1.562 173.780 175.328 0.024 0.000 1.028 153 H CA -0.587 55.448 56.048 -0.021 0.000 1.215 153 H CB 1.334 31.087 29.762 -0.016 0.000 1.414 153 H HN 0.314 nan 8.280 nan 0.000 0.480 154 V N 5.955 125.680 119.914 -0.314 0.000 2.394 154 V HA 0.013 4.133 4.120 0.000 0.000 0.282 154 V C 0.711 176.678 176.094 -0.211 0.000 1.031 154 V CA -0.824 61.409 62.300 -0.111 0.000 0.881 154 V CB 1.390 33.171 31.823 -0.070 0.000 0.982 154 V HN 0.780 nan 8.190 nan 0.000 0.451 155 D N 3.728 124.149 120.400 0.035 0.000 2.487 155 D HA -0.025 4.615 4.640 0.000 0.000 0.243 155 D C 1.244 177.572 176.300 0.046 0.000 1.154 155 D CA 0.068 54.111 54.000 0.072 0.000 0.876 155 D CB 0.686 41.575 40.800 0.149 0.000 1.161 155 D HN 0.478 nan 8.370 nan 0.000 0.478 156 R N 2.670 123.187 120.500 0.027 0.000 2.371 156 R HA -0.140 4.200 4.340 0.000 0.000 0.226 156 R C 1.061 177.394 176.300 0.056 0.000 1.132 156 R CA 1.237 57.356 56.100 0.032 0.000 1.027 156 R CB 0.221 30.547 30.300 0.044 0.000 0.848 156 R HN 0.377 nan 8.270 nan 0.000 0.479 157 K N -1.197 119.249 120.400 0.077 0.000 2.374 157 K HA 0.225 4.545 4.320 0.000 0.000 0.202 157 K C 0.201 176.852 176.600 0.084 0.000 1.040 157 K CA -0.036 56.297 56.287 0.077 0.000 1.085 157 K CB 1.150 33.697 32.500 0.079 0.000 0.873 157 K HN 0.061 nan 8.250 nan 0.000 0.539 158 A N 1.965 124.852 122.820 0.113 0.000 2.409 158 A HA 0.017 4.337 4.320 0.000 0.000 0.246 158 A C 0.172 177.834 177.584 0.130 0.000 1.099 158 A CA -0.031 52.083 52.037 0.129 0.000 0.789 158 A CB 0.198 19.395 19.000 0.330 0.000 1.053 158 A HN 0.114 nan 8.150 nan 0.000 0.503 159 E N 0.589 120.869 120.200 0.134 0.000 2.366 159 E HA 0.026 4.376 4.350 0.000 0.000 0.266 159 E C 1.215 177.892 176.600 0.129 0.000 1.015 159 E CA 0.610 57.079 56.400 0.115 0.000 0.906 159 E CB 0.566 30.329 29.700 0.104 0.000 0.979 159 E HN 0.764 nan 8.360 nan 0.000 0.443 160 E N 1.892 122.133 120.200 0.068 0.000 2.187 160 E HA -0.286 4.064 4.350 0.000 0.000 0.199 160 E C 1.329 177.926 176.600 -0.006 0.000 1.004 160 E CA 1.962 58.380 56.400 0.031 0.000 0.813 160 E CB -0.107 29.604 29.700 0.018 0.000 0.736 160 E HN 0.395 nan 8.360 nan 0.000 0.468 161 S N -0.257 115.436 115.700 -0.012 0.000 2.436 161 S HA -0.100 4.370 4.470 0.000 0.000 0.228 161 S C 1.791 176.356 174.600 -0.057 0.000 1.014 161 S CA 0.483 58.617 58.200 -0.111 0.000 0.950 161 S CB -0.536 62.520 63.200 -0.240 0.000 0.784 161 S HN 0.402 nan 8.310 nan 0.000 0.504 162 F N 2.677 122.579 119.950 -0.081 0.000 2.084 162 F HA 0.078 4.605 4.527 -0.000 0.000 0.296 162 F C 1.919 177.678 175.800 -0.069 0.000 1.111 162 F CA 0.994 58.957 58.000 -0.062 0.000 1.224 162 F CB -0.808 38.175 39.000 -0.028 0.000 0.991 162 F HN 0.245 nan 8.300 nan 0.000 0.471 163 L N 1.359 122.468 121.223 -0.191 0.000 1.990 163 L HA -0.142 4.198 4.340 0.000 0.000 0.213 163 L C 2.477 179.185 176.870 -0.269 0.000 1.072 163 L CA 2.472 57.157 54.840 -0.257 0.000 0.755 163 L CB -1.612 40.399 42.059 -0.080 0.000 0.889 163 L HN 0.202 nan 8.230 nan 0.000 0.432 164 A N -0.760 121.950 122.820 -0.184 0.000 1.978 164 A HA -0.118 4.202 4.320 0.000 0.000 0.220 164 A C 2.405 179.862 177.584 -0.212 0.000 1.170 164 A CA 1.931 53.867 52.037 -0.167 0.000 0.636 164 A CB -1.132 17.790 19.000 -0.131 0.000 0.810 164 A HN 0.650 nan 8.150 nan 0.000 0.448 165 A N -0.803 121.859 122.820 -0.264 0.000 1.929 165 A HA 0.101 4.421 4.320 0.000 0.000 0.216 165 A C 2.197 179.573 177.584 -0.347 0.000 1.176 165 A CA 1.520 53.400 52.037 -0.263 0.000 0.628 165 A CB -0.681 18.188 19.000 -0.217 0.000 0.816 165 A HN 0.336 nan 8.150 nan 0.000 0.444 166 V N -0.148 119.481 119.914 -0.475 0.000 2.307 166 V HA -0.235 3.885 4.120 0.000 0.000 0.245 166 V C 2.723 178.661 176.094 -0.259 0.000 1.045 166 V CA 1.925 63.974 62.300 -0.419 0.000 1.024 166 V CB -0.695 30.819 31.823 -0.515 0.000 0.651 166 V HN 0.514 nan 8.190 nan 0.000 0.449 167 Q N 0.276 119.942 119.800 -0.224 0.000 2.112 167 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 167 Q C 2.382 178.287 176.000 -0.158 0.000 0.987 167 Q CA 2.084 57.799 55.803 -0.147 0.000 0.858 167 Q CB -0.944 27.721 28.738 -0.122 0.000 0.905 167 Q HN 0.696 nan 8.270 nan 0.000 0.420 168 G N 0.471 109.148 108.800 -0.204 0.000 2.432 168 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 168 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 168 G C 1.517 176.223 174.900 -0.323 0.000 1.135 168 G CA 0.657 45.608 45.100 -0.247 0.000 0.767 168 G HN 0.336 nan 8.290 nan 0.000 0.550 169 I N 0.794 121.187 120.570 -0.295 0.000 2.480 169 I HA 0.031 4.201 4.170 0.000 0.000 0.251 169 I C 3.171 179.267 176.117 -0.035 0.000 1.124 169 I CA 0.716 61.863 61.300 -0.255 0.000 1.444 169 I CB -0.138 37.768 38.000 -0.157 0.000 1.098 169 I HN 0.208 nan 8.210 nan 0.000 0.428 170 A N 1.022 123.821 122.820 -0.036 0.000 1.930 170 A HA -0.159 4.161 4.320 0.000 0.000 0.217 170 A C 2.329 179.963 177.584 0.084 0.000 1.175 170 A CA 1.789 53.868 52.037 0.071 0.000 0.627 170 A CB -0.703 18.310 19.000 0.021 0.000 0.815 170 A HN 0.492 nan 8.150 nan 0.000 0.443 171 S N -1.654 114.024 115.700 -0.037 0.000 2.660 171 S HA -0.023 4.447 4.470 0.000 0.000 0.223 171 S C 1.132 175.630 174.600 -0.170 0.000 0.963 171 S CA 0.729 58.891 58.200 -0.064 0.000 0.932 171 S CB -0.971 62.179 63.200 -0.083 0.000 0.775 171 S HN 0.510 nan 8.310 nan 0.000 0.531 172 C N 0.569 119.669 119.300 -0.333 0.000 2.906 172 C HA 0.521 4.981 4.460 0.000 0.000 0.274 172 C C -0.137 174.285 174.990 -0.946 0.000 1.257 172 C CA -0.704 57.899 59.018 -0.691 0.000 1.695 172 C CB -1.516 25.633 27.740 -0.986 0.000 1.958 172 C HN 0.583 nan 8.230 nan 0.000 0.619 173 F N 1.226 121.139 119.950 -0.061 0.000 2.578 173 F HA 0.323 4.850 4.527 0.000 0.000 0.311 173 F C 0.786 176.640 175.800 0.091 0.000 1.094 173 F CA -1.034 56.972 58.000 0.009 0.000 0.923 173 F CB 0.945 39.934 39.000 -0.017 0.000 1.230 173 F HN -0.012 nan 8.300 nan 0.000 0.450 174 D N -0.386 120.183 120.400 0.281 0.000 2.323 174 D HA -0.112 4.528 4.640 0.000 0.000 0.209 174 D C 0.525 177.002 176.300 0.295 0.000 0.973 174 D CA 0.778 54.913 54.000 0.225 0.000 0.874 174 D CB -0.548 40.345 40.800 0.156 0.000 0.930 174 D HN 0.799 nan 8.370 nan 0.000 0.521 175 N N 0.059 118.974 118.700 0.357 0.000 2.270 175 N HA 0.118 4.858 4.740 0.000 0.000 0.198 175 N C -0.515 175.311 175.510 0.527 0.000 1.117 175 N CA -0.340 52.932 53.050 0.369 0.000 0.845 175 N CB 0.782 39.348 38.487 0.132 0.000 0.980 175 N HN -0.121 nan 8.380 nan 0.000 0.486 176 V N 1.764 121.978 119.914 0.500 0.000 2.487 176 V HA 0.581 4.701 4.120 0.000 0.000 0.298 176 V C -0.868 175.471 176.094 0.407 0.000 1.028 176 V CA -0.874 61.667 62.300 0.403 0.000 0.860 176 V CB 0.679 32.669 31.823 0.279 0.000 0.991 176 V HN 0.328 nan 8.190 nan 0.000 0.427 177 F N 2.960 123.008 119.950 0.164 0.000 2.711 177 F HA 0.860 5.387 4.527 -0.000 0.000 0.313 177 F C -1.343 174.503 175.800 0.077 0.000 1.141 177 F CA -1.305 56.758 58.000 0.105 0.000 0.941 177 F CB 1.605 40.671 39.000 0.110 0.000 1.349 177 F HN 0.128 nan 8.300 nan 0.000 0.464 178 V N 2.856 122.865 119.914 0.159 0.000 2.350 178 V HA 0.645 4.765 4.120 0.000 0.000 0.276 178 V C 0.617 176.819 176.094 0.181 0.000 1.028 178 V CA -0.551 61.765 62.300 0.027 0.000 0.860 178 V CB 0.613 32.442 31.823 0.010 0.000 0.990 178 V HN 1.164 nan 8.190 nan 0.000 0.453 179 A N 4.318 127.182 122.820 0.072 0.000 2.622 179 A HA 0.016 4.336 4.320 0.000 0.000 0.235 179 A C 1.634 179.348 177.584 0.217 0.000 1.013 179 A CA 0.863 53.037 52.037 0.227 0.000 0.765 179 A CB 0.092 19.207 19.000 0.193 0.000 0.921 179 A HN 1.398 nan 8.150 nan 0.000 0.506 180 S N 0.975 116.821 115.700 0.242 0.000 2.547 180 S HA 0.030 4.500 4.470 0.000 0.000 0.235 180 S C 0.560 175.230 174.600 0.117 0.000 0.980 180 S CA 1.192 59.484 58.200 0.153 0.000 0.941 180 S CB -0.147 63.129 63.200 0.127 0.000 0.763 180 S HN 0.864 nan 8.310 nan 0.000 0.532 181 Q N -0.057 119.823 119.800 0.134 0.000 2.289 181 Q HA 0.683 5.023 4.340 0.000 0.000 0.270 181 Q C -1.943 174.140 176.000 0.138 0.000 1.038 181 Q CA -0.617 55.258 55.803 0.120 0.000 0.812 181 Q CB 1.565 30.379 28.738 0.127 0.000 1.300 181 Q HN 0.423 nan 8.270 nan 0.000 0.427 182 L N 2.629 123.907 121.223 0.090 0.000 2.365 182 L HA 0.613 4.953 4.340 0.000 0.000 0.273 182 L C -0.403 176.553 176.870 0.142 0.000 1.000 182 L CA -0.969 53.899 54.840 0.047 0.000 0.819 182 L CB 1.931 43.916 42.059 -0.123 0.000 1.284 182 L HN 0.561 nan 8.230 nan 0.000 0.418 183 E N 0.971 121.349 120.200 0.298 0.000 2.222 183 E HA 0.290 4.640 4.350 0.000 0.000 0.267 183 E C -0.848 175.847 176.600 0.158 0.000 0.963 183 E CA -0.554 55.964 56.400 0.197 0.000 0.837 183 E CB 2.205 32.003 29.700 0.163 0.000 1.183 183 E HN 0.352 nan 8.360 nan 0.000 0.403 184 S N 1.129 116.895 115.700 0.109 0.000 2.415 184 S HA 0.230 4.700 4.470 0.000 0.000 0.313 184 S C -0.418 174.232 174.600 0.084 0.000 1.067 184 S CA -0.611 57.644 58.200 0.092 0.000 1.099 184 S CB -0.218 63.028 63.200 0.076 0.000 0.991 184 S HN 0.248 nan 8.310 nan 0.000 0.491 185 V N 6.587 126.553 119.914 0.086 0.000 2.439 185 V HA 0.256 4.376 4.120 0.000 0.000 0.271 185 V C 0.228 176.345 176.094 0.039 0.000 1.040 185 V CA -0.385 61.940 62.300 0.042 0.000 1.002 185 V CB 0.969 32.804 31.823 0.020 0.000 1.000 185 V HN 0.633 nan 8.190 nan 0.000 0.477 186 V N 5.762 125.694 119.914 0.030 0.000 2.435 186 V HA 0.280 4.400 4.120 0.000 0.000 0.290 186 V C -0.183 175.932 176.094 0.036 0.000 1.030 186 V CA -0.899 61.437 62.300 0.059 0.000 0.881 186 V CB 1.457 33.320 31.823 0.068 0.000 0.983 186 V HN 0.760 nan 8.190 nan 0.000 0.445 187 Y N 4.704 124.984 120.300 -0.032 0.000 2.904 187 Y HA 0.160 4.710 4.550 0.000 0.000 0.336 187 Y C 1.224 177.039 175.900 -0.143 0.000 1.263 187 Y CA 1.032 59.095 58.100 -0.063 0.000 1.547 187 Y CB 0.279 38.734 38.460 -0.009 0.000 1.272 187 Y HN 1.045 nan 8.280 nan 0.000 0.596 188 A N 3.040 125.324 122.820 -0.893 0.000 2.829 188 A HA -0.238 4.082 4.320 0.000 0.000 0.267 188 A C 0.677 177.907 177.584 -0.591 0.000 1.370 188 A CA 1.182 52.676 52.037 -0.904 0.000 0.900 188 A CB -2.353 15.851 19.000 -1.326 0.000 1.044 188 A HN 1.356 nan 8.150 nan 0.000 0.691 189 S N -2.297 113.205 115.700 -0.329 0.000 2.704 189 S HA 0.578 5.048 4.470 0.000 0.000 0.305 189 S C 0.740 175.278 174.600 -0.102 0.000 1.107 189 S CA 0.117 58.225 58.200 -0.153 0.000 0.993 189 S CB 1.089 64.269 63.200 -0.034 0.000 1.110 189 S HN 1.084 nan 8.310 nan 0.000 0.534 190 W N 1.980 123.184 121.300 -0.159 0.000 2.325 190 W HA -0.277 4.383 4.660 0.000 0.000 0.299 190 W C 1.977 178.432 176.519 -0.108 0.000 1.215 190 W CA 2.781 60.039 57.345 -0.144 0.000 1.244 190 W CB -1.080 28.318 29.460 -0.103 0.000 1.140 190 W HN 0.974 nan 8.180 nan 0.000 0.523 191 T N -0.234 114.252 114.554 -0.113 0.000 2.721 191 T HA -0.346 4.004 4.350 0.000 0.000 0.268 191 T C 1.741 176.272 174.700 -0.282 0.000 1.038 191 T CA 1.888 63.890 62.100 -0.163 0.000 1.145 191 T CB -0.744 68.108 68.868 -0.026 0.000 0.858 191 T HN 0.104 nan 8.240 nan 0.000 0.459 192 R N 1.339 121.668 120.500 -0.285 0.000 2.091 192 R HA -0.004 4.336 4.340 0.000 0.000 0.238 192 R C 2.231 178.332 176.300 -0.331 0.000 1.136 192 R CA 1.620 57.550 56.100 -0.284 0.000 0.959 192 R CB -1.228 28.905 30.300 -0.278 0.000 0.856 192 R HN 0.435 nan 8.270 nan 0.000 0.437 193 V N 0.643 120.253 119.914 -0.507 0.000 2.323 193 V HA -0.142 3.978 4.120 0.000 0.000 0.244 193 V C 2.339 178.135 176.094 -0.496 0.000 1.041 193 V CA 2.064 64.039 62.300 -0.542 0.000 1.025 193 V CB -0.535 30.583 31.823 -1.175 0.000 0.656 193 V HN 0.368 nan 8.190 nan 0.000 0.451 194 K N 0.439 120.411 120.400 -0.714 0.000 2.152 194 K HA -0.160 4.160 4.320 0.000 0.000 0.206 194 K C 2.123 178.591 176.600 -0.219 0.000 1.048 194 K CA 1.387 57.447 56.287 -0.379 0.000 0.933 194 K CB -0.350 31.994 32.500 -0.261 0.000 0.721 194 K HN 0.432 nan 8.250 nan 0.000 0.447 195 A N 1.430 124.057 122.820 -0.323 0.000 1.865 195 A HA -0.227 4.093 4.320 0.000 0.000 0.217 195 A C 1.858 179.236 177.584 -0.344 0.000 1.191 195 A CA 2.081 53.780 52.037 -0.564 0.000 0.623 195 A CB -0.745 17.763 19.000 -0.820 0.000 0.826 195 A HN 0.378 nan 8.150 nan 0.000 0.444 196 D N -0.290 119.995 120.400 -0.191 0.000 2.178 196 D HA -0.082 4.558 4.640 0.000 0.000 0.201 196 D C 1.984 178.317 176.300 0.056 0.000 0.980 196 D CA 0.845 54.825 54.000 -0.033 0.000 0.842 196 D CB -0.179 40.669 40.800 0.080 0.000 0.948 196 D HN 0.443 nan 8.370 nan 0.000 0.472 197 L N 0.792 122.055 121.223 0.068 0.000 2.046 197 L HA -0.183 4.157 4.340 0.000 0.000 0.208 197 L C 2.118 179.051 176.870 0.105 0.000 1.077 197 L CA 0.774 55.686 54.840 0.119 0.000 0.747 197 L CB -0.369 41.750 42.059 0.099 0.000 0.896 197 L HN -0.028 nan 8.230 nan 0.000 0.432 198 N N -0.397 118.350 118.700 0.079 0.000 2.061 198 N HA -0.208 4.532 4.740 0.000 0.000 0.193 198 N C 1.835 177.435 175.510 0.151 0.000 1.030 198 N CA 1.655 54.779 53.050 0.125 0.000 0.856 198 N CB -0.830 37.750 38.487 0.154 0.000 1.023 198 N HN 0.339 nan 8.380 nan 0.000 0.424 199 C N 0.540 119.911 119.300 0.118 0.000 2.422 199 C HA 0.045 4.505 4.460 0.000 0.000 0.279 199 C C 2.725 177.795 174.990 0.133 0.000 1.305 199 C CA 0.410 59.497 59.018 0.114 0.000 1.757 199 C CB -0.895 26.865 27.740 0.034 0.000 1.962 199 C HN 0.463 nan 8.230 nan 0.000 0.499 200 M N 0.170 119.849 119.600 0.131 0.000 2.132 200 M HA -0.148 4.332 4.480 0.000 0.000 0.263 200 M C 2.350 178.793 176.300 0.239 0.000 1.065 200 M CA 1.538 56.940 55.300 0.170 0.000 1.122 200 M CB -0.475 32.214 32.600 0.148 0.000 1.365 200 M HN 0.339 nan 8.290 nan 0.000 0.411 201 K N 0.483 121.003 120.400 0.200 0.000 2.032 201 K HA -0.211 4.109 4.320 0.000 0.000 0.209 201 K C 1.299 178.038 176.600 0.231 0.000 1.048 201 K CA 1.905 58.317 56.287 0.208 0.000 0.927 201 K CB -0.019 32.577 32.500 0.161 0.000 0.712 201 K HN 0.214 nan 8.250 nan 0.000 0.441 202 D N 0.817 121.356 120.400 0.233 0.000 2.084 202 D HA -0.135 4.505 4.640 0.000 0.000 0.196 202 D C 2.066 178.503 176.300 0.229 0.000 0.985 202 D CA 1.049 55.186 54.000 0.228 0.000 0.826 202 D CB -0.257 40.774 40.800 0.386 0.000 0.978 202 D HN 0.195 nan 8.370 nan 0.000 0.456 203 L N -0.210 121.181 121.223 0.281 0.000 2.083 203 L HA -0.207 4.133 4.340 0.000 0.000 0.209 203 L C 2.440 179.594 176.870 0.473 0.000 1.083 203 L CA 0.941 55.903 54.840 0.202 0.000 0.752 203 L CB -0.382 41.611 42.059 -0.110 0.000 0.899 203 L HN 0.065 nan 8.230 nan 0.000 0.433 204 Y N 1.367 121.908 120.300 0.402 0.000 2.133 204 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 204 Y C 2.866 178.846 175.900 0.133 0.000 1.134 204 Y CA 1.920 60.231 58.100 0.352 0.000 1.133 204 Y CB -0.221 38.368 38.460 0.216 0.000 0.987 204 Y HN 0.124 nan 8.280 nan 0.000 0.502 205 R N 0.649 121.200 120.500 0.086 0.000 2.115 205 R HA -0.110 4.230 4.340 0.000 0.000 0.226 205 R C 1.969 178.219 176.300 -0.084 0.000 1.100 205 R CA 1.748 57.811 56.100 -0.061 0.000 0.980 205 R CB -1.005 29.312 30.300 0.029 0.000 0.875 205 R HN 0.565 nan 8.270 nan 0.000 0.445 206 M N -0.216 119.362 119.600 -0.036 0.000 2.659 206 M HA 0.208 4.688 4.480 0.000 0.000 0.243 206 M C -0.157 176.074 176.300 -0.114 0.000 1.111 206 M CA 0.642 55.895 55.300 -0.078 0.000 1.070 206 M CB 0.185 32.724 32.600 -0.101 0.000 1.525 206 M HN 0.113 nan 8.290 nan 0.000 0.517 207 N N 0.006 118.619 118.700 -0.144 0.000 3.217 207 N HA 0.271 5.011 4.740 0.000 0.000 0.236 207 N C -1.544 173.780 175.510 -0.311 0.000 1.136 207 N CA 0.433 53.352 53.050 -0.220 0.000 0.997 207 N CB 1.530 39.746 38.487 -0.451 0.000 1.658 207 N HN 0.124 nan 8.380 nan 0.000 0.527 208 A N 2.688 125.304 122.820 -0.340 0.000 2.503 208 A HA 0.297 4.617 4.320 0.000 0.000 0.263 208 A C 0.654 177.979 177.584 -0.432 0.000 1.258 208 A CA -0.150 51.608 52.037 -0.465 0.000 0.936 208 A CB -0.397 18.389 19.000 -0.357 0.000 1.070 208 A HN 0.762 nan 8.150 nan 0.000 0.522 209 N N 0.103 118.611 118.700 -0.321 0.000 2.254 209 N HA 0.062 4.802 4.740 0.000 0.000 0.190 209 N C 0.022 175.444 175.510 -0.147 0.000 1.107 209 N CA -0.423 52.511 53.050 -0.192 0.000 0.869 209 N CB 0.190 38.661 38.487 -0.026 0.000 0.983 209 N HN 0.790 nan 8.380 nan 0.000 0.487 210 W N 2.039 123.239 121.300 -0.167 0.000 2.272 210 W HA 0.351 5.011 4.660 -0.000 0.000 0.318 210 W C 0.403 176.791 176.519 -0.217 0.000 1.255 210 W CA -0.707 56.559 57.345 -0.130 0.000 1.200 210 W CB 0.565 29.986 29.460 -0.065 0.000 1.170 210 W HN -0.229 nan 8.180 nan 0.000 0.549 211 K N 2.747 123.068 120.400 -0.131 0.000 1.967 211 K HA -0.076 4.244 4.320 0.000 0.000 0.212 211 K C 0.184 176.684 176.600 -0.166 0.000 1.044 211 K CA 1.318 57.390 56.287 -0.358 0.000 0.942 211 K CB -0.714 31.261 32.500 -0.875 0.000 0.726 211 K HN 0.461 nan 8.250 nan 0.000 0.440 212 Y N -0.807 119.586 120.300 0.155 0.000 2.587 212 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 212 Y C -0.355 175.674 175.900 0.214 0.000 1.065 212 Y CA -1.348 56.883 58.100 0.217 0.000 1.126 212 Y CB 1.373 39.913 38.460 0.134 0.000 1.279 212 Y HN -0.120 nan 8.280 nan 0.000 0.489 213 L N 3.775 125.198 121.223 0.333 0.000 2.319 213 L HA 0.573 4.913 4.340 0.000 0.000 0.281 213 L C -1.691 175.171 176.870 -0.013 0.000 1.005 213 L CA -0.702 54.147 54.840 0.016 0.000 0.828 213 L CB 0.564 42.674 42.059 0.085 0.000 1.227 213 L HN 0.350 nan 8.230 nan 0.000 0.415 214 I N 5.809 126.202 120.570 -0.295 0.000 2.355 214 I HA 0.337 4.507 4.170 0.000 0.000 0.288 214 I C -0.318 175.593 176.117 -0.343 0.000 0.999 214 I CA -0.560 60.540 61.300 -0.333 0.000 1.163 214 I CB 1.110 38.829 38.000 -0.469 0.000 1.316 214 I HN 0.709 nan 8.210 nan 0.000 0.454 215 N N 8.278 126.663 118.700 -0.525 0.000 2.434 215 N HA 0.506 5.246 4.740 0.000 0.000 0.272 215 N C -0.927 174.362 175.510 -0.368 0.000 1.040 215 N CA -0.354 52.415 53.050 -0.469 0.000 0.956 215 N CB 2.146 40.174 38.487 -0.764 0.000 1.108 215 N HN 0.502 nan 8.380 nan 0.000 0.481 216 L N 0.367 121.430 121.223 -0.267 0.000 2.267 216 L HA 0.688 5.028 4.340 0.000 0.000 0.264 216 L C 0.152 176.933 176.870 -0.149 0.000 1.021 216 L CA -1.125 53.515 54.840 -0.333 0.000 0.861 216 L CB 1.675 43.516 42.059 -0.363 0.000 1.443 216 L HN 0.827 nan 8.230 nan 0.000 0.475 217 C N -2.674 116.536 119.300 -0.151 0.000 3.171 217 C HA 0.616 5.076 4.460 0.000 0.000 0.308 217 C C 1.425 176.420 174.990 0.008 0.000 1.334 217 C CA -0.211 58.796 59.018 -0.017 0.000 1.473 217 C CB 0.776 28.557 27.740 0.069 0.000 1.866 217 C HN 0.971 nan 8.230 nan 0.000 0.465 218 G N 0.482 109.321 108.800 0.065 0.000 2.507 218 G HA2 -0.179 3.781 3.960 0.000 0.000 0.221 218 G HA3 -0.179 3.781 3.960 0.000 0.000 0.221 218 G C 0.944 175.932 174.900 0.147 0.000 1.119 218 G CA 1.198 46.370 45.100 0.120 0.000 0.751 218 G HN 0.813 nan 8.290 nan 0.000 0.574 219 M N 1.125 120.813 119.600 0.146 0.000 2.549 219 M HA 0.241 4.721 4.480 0.000 0.000 0.273 219 M C -0.564 175.902 176.300 0.276 0.000 1.213 219 M CA -0.163 55.261 55.300 0.206 0.000 0.976 219 M CB 0.570 33.278 32.600 0.181 0.000 1.457 219 M HN -0.036 nan 8.290 nan 0.000 0.485 220 D N -0.060 120.455 120.400 0.192 0.000 2.332 220 D HA 0.470 5.110 4.640 0.000 0.000 0.252 220 D C -1.276 175.219 176.300 0.326 0.000 1.050 220 D CA 0.105 54.248 54.000 0.239 0.000 0.970 220 D CB 2.047 42.829 40.800 -0.030 0.000 1.141 220 D HN -0.018 nan 8.370 nan 0.000 0.485 221 F N 0.754 120.827 119.950 0.205 0.000 2.628 221 F HA 0.263 4.790 4.527 -0.000 0.000 0.309 221 F C -2.458 173.391 175.800 0.082 0.000 1.108 221 F CA -1.746 56.225 58.000 -0.048 0.000 0.971 221 F CB 2.543 41.118 39.000 -0.707 0.000 1.279 221 F HN 0.020 nan 8.300 nan 0.000 0.441 222 P HA 0.281 nan 4.420 nan 0.000 0.277 222 P C 0.127 177.277 177.300 -0.249 0.000 1.240 222 P CA 0.001 62.708 63.100 -0.656 0.000 0.798 222 P CB 1.503 32.627 31.700 -0.960 0.000 0.979 223 I N -2.318 118.109 120.570 -0.238 0.000 4.050 223 I HA 0.406 4.576 4.170 0.000 0.000 0.327 223 I C -0.199 175.856 176.117 -0.104 0.000 1.473 223 I CA -0.330 60.925 61.300 -0.075 0.000 1.124 223 I CB 0.153 38.141 38.000 -0.020 0.000 1.129 223 I HN -0.026 nan 8.210 nan 0.000 0.428 224 K N 1.928 122.203 120.400 -0.208 0.000 2.477 224 K HA 0.437 4.757 4.320 0.000 0.000 0.255 224 K C -0.051 176.437 176.600 -0.186 0.000 0.952 224 K CA -0.328 55.860 56.287 -0.166 0.000 0.826 224 K CB 2.486 34.877 32.500 -0.183 0.000 1.331 224 K HN 0.216 nan 8.250 nan 0.000 0.437 225 T N -2.112 112.366 114.554 -0.127 0.000 2.732 225 T HA 0.062 4.412 4.350 0.000 0.000 0.287 225 T C 1.147 175.787 174.700 -0.099 0.000 0.993 225 T CA -0.188 61.843 62.100 -0.115 0.000 0.966 225 T CB 0.631 69.443 68.868 -0.093 0.000 1.047 225 T HN 0.579 nan 8.240 nan 0.000 0.527 226 N N -0.560 118.103 118.700 -0.062 0.000 2.331 226 N HA -0.088 4.652 4.740 0.000 0.000 0.180 226 N C 1.731 177.232 175.510 -0.014 0.000 1.019 226 N CA 0.566 53.611 53.050 -0.010 0.000 0.881 226 N CB -0.303 38.197 38.487 0.021 0.000 0.972 226 N HN 0.558 nan 8.380 nan 0.000 0.435 227 L N 2.038 123.239 121.223 -0.037 0.000 2.005 227 L HA -0.067 4.273 4.340 0.000 0.000 0.207 227 L C 1.988 178.816 176.870 -0.069 0.000 1.072 227 L CA 1.742 56.556 54.840 -0.044 0.000 0.744 227 L CB -0.716 41.316 42.059 -0.046 0.000 0.895 227 L HN 0.105 nan 8.230 nan 0.000 0.433 228 E N -0.353 119.802 120.200 -0.076 0.000 2.160 228 E HA -0.258 4.092 4.350 0.000 0.000 0.195 228 E C 2.260 178.799 176.600 -0.102 0.000 0.991 228 E CA 1.679 58.027 56.400 -0.088 0.000 0.810 228 E CB -0.313 29.336 29.700 -0.085 0.000 0.742 228 E HN 0.580 nan 8.360 nan 0.000 0.466 229 I N 0.622 121.139 120.570 -0.089 0.000 2.252 229 I HA -0.225 3.945 4.170 0.000 0.000 0.245 229 I C 2.328 178.379 176.117 -0.110 0.000 1.102 229 I CA 0.699 61.951 61.300 -0.079 0.000 1.385 229 I CB -0.131 37.862 38.000 -0.012 0.000 1.064 229 I HN -0.006 nan 8.210 nan 0.000 0.414 230 V N 0.998 120.842 119.914 -0.116 0.000 2.307 230 V HA -0.238 3.882 4.120 0.000 0.000 0.245 230 V C 2.562 178.399 176.094 -0.428 0.000 1.045 230 V CA 1.747 63.885 62.300 -0.271 0.000 1.024 230 V CB -0.724 30.994 31.823 -0.175 0.000 0.651 230 V HN 0.372 nan 8.190 nan 0.000 0.449 231 R N 0.227 120.572 120.500 -0.258 0.000 2.083 231 R HA -0.160 4.180 4.340 0.000 0.000 0.237 231 R C 2.383 178.562 176.300 -0.202 0.000 1.137 231 R CA 1.412 57.380 56.100 -0.220 0.000 0.951 231 R CB -0.398 29.819 30.300 -0.138 0.000 0.851 231 R HN 0.488 nan 8.270 nan 0.000 0.434 232 K N 0.731 121.024 120.400 -0.177 0.000 2.097 232 K HA -0.066 4.254 4.320 0.000 0.000 0.205 232 K C 2.159 178.644 176.600 -0.191 0.000 1.050 232 K CA 0.923 57.117 56.287 -0.156 0.000 0.938 232 K CB -0.113 32.299 32.500 -0.147 0.000 0.718 232 K HN 0.188 nan 8.250 nan 0.000 0.442 233 L N 1.002 122.068 121.223 -0.262 0.000 2.201 233 L HA -0.176 4.164 4.340 0.000 0.000 0.212 233 L C 2.216 179.000 176.870 -0.144 0.000 1.105 233 L CA 1.193 55.852 54.840 -0.303 0.000 0.775 233 L CB -0.189 41.732 42.059 -0.231 0.000 0.913 233 L HN 0.161 nan 8.230 nan 0.000 0.440 234 K N -0.662 119.572 120.400 -0.277 0.000 2.007 234 K HA -0.112 4.208 4.320 0.000 0.000 0.206 234 K C 2.144 178.723 176.600 -0.034 0.000 1.047 234 K CA 1.489 57.681 56.287 -0.158 0.000 0.937 234 K CB -0.282 32.071 32.500 -0.245 0.000 0.718 234 K HN 0.334 nan 8.250 nan 0.000 0.438 235 C N 1.204 120.465 119.300 -0.065 0.000 2.401 235 C HA -0.088 4.372 4.460 0.000 0.000 0.286 235 C C 2.574 177.574 174.990 0.017 0.000 1.332 235 C CA 0.801 59.804 59.018 -0.024 0.000 1.795 235 C CB -0.995 26.720 27.740 -0.042 0.000 1.922 235 C HN 0.394 nan 8.230 nan 0.000 0.520 236 S N -0.449 115.267 115.700 0.026 0.000 2.515 236 S HA -0.070 4.400 4.470 0.000 0.000 0.231 236 S C 0.929 175.622 174.600 0.155 0.000 0.987 236 S CA 0.922 59.176 58.200 0.089 0.000 0.936 236 S CB -0.529 62.713 63.200 0.069 0.000 0.766 236 S HN 0.744 nan 8.310 nan 0.000 0.528 237 T N 1.782 116.422 114.554 0.144 0.000 3.549 237 T HA -0.164 4.186 4.350 0.000 0.000 0.398 237 T C 0.990 175.784 174.700 0.156 0.000 0.766 237 T CA 0.665 62.848 62.100 0.138 0.000 2.007 237 T CB -2.159 66.765 68.868 0.093 0.000 1.727 237 T HN 0.890 nan 8.240 nan 0.000 0.693 238 G N 0.032 108.962 108.800 0.216 0.000 2.155 238 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 238 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 238 G C -0.191 174.781 174.900 0.120 0.000 0.983 238 G CA 0.503 45.680 45.100 0.128 0.000 0.676 238 G HN 0.699 nan 8.290 nan 0.000 0.528 239 E N 0.385 120.713 120.200 0.213 0.000 2.221 239 E HA 0.383 4.733 4.350 0.000 0.000 0.268 239 E C 0.432 177.160 176.600 0.213 0.000 0.933 239 E CA -0.893 55.608 56.400 0.169 0.000 0.809 239 E CB 0.868 30.706 29.700 0.230 0.000 1.190 239 E HN 0.263 nan 8.360 nan 0.000 0.406 240 N N 1.699 120.417 118.700 0.029 0.000 2.294 240 N HA 0.123 4.863 4.740 0.000 0.000 0.248 240 N C -0.081 175.436 175.510 0.011 0.000 1.300 240 N CA -0.009 53.037 53.050 -0.006 0.000 0.925 240 N CB 0.403 38.728 38.487 -0.269 0.000 1.188 240 N HN 0.354 nan 8.380 nan 0.000 0.512 241 N N 0.344 119.047 118.700 0.005 0.000 2.747 241 N HA 0.238 4.978 4.740 0.000 0.000 0.262 241 N C -1.844 173.726 175.510 0.101 0.000 1.261 241 N CA -0.210 52.897 53.050 0.095 0.000 0.809 241 N CB 0.130 38.657 38.487 0.065 0.000 1.450 241 N HN 0.563 nan 8.380 nan 0.000 0.560 242 L N -0.702 120.605 121.223 0.140 0.000 2.409 242 L HA 0.702 5.042 4.340 0.000 0.000 0.255 242 L C 0.052 177.071 176.870 0.248 0.000 1.027 242 L CA -1.025 53.928 54.840 0.189 0.000 0.834 242 L CB 1.699 43.856 42.059 0.164 0.000 1.426 242 L HN 0.160 nan 8.230 nan 0.000 0.411 243 E N 0.545 120.909 120.200 0.272 0.000 2.360 243 E HA 0.309 4.659 4.350 0.000 0.000 0.269 243 E C -1.085 175.686 176.600 0.285 0.000 1.022 243 E CA 0.066 56.638 56.400 0.286 0.000 0.887 243 E CB 0.913 30.790 29.700 0.295 0.000 0.990 243 E HN 0.702 nan 8.360 nan 0.000 0.426 244 T N 3.967 118.696 114.554 0.293 0.000 3.842 244 T HA 0.248 4.598 4.350 0.000 0.000 0.336 244 T C -1.419 173.498 174.700 0.362 0.000 0.900 244 T CA -0.546 61.740 62.100 0.310 0.000 1.022 244 T CB 0.535 69.532 68.868 0.217 0.000 1.068 244 T HN 0.592 nan 8.240 nan 0.000 0.464 245 E N 1.916 122.365 120.200 0.414 0.000 2.423 245 E HA 0.453 4.803 4.350 0.000 0.000 0.269 245 E C -0.905 175.924 176.600 0.381 0.000 0.948 245 E CA -1.242 55.390 56.400 0.386 0.000 0.802 245 E CB 1.842 31.691 29.700 0.248 0.000 1.339 245 E HN 0.464 nan 8.360 nan 0.000 0.445 246 K N 1.385 121.919 120.400 0.224 0.000 2.451 246 K HA 0.021 4.341 4.320 0.000 0.000 0.280 246 K C -0.113 176.505 176.600 0.029 0.000 1.020 246 K CA -0.249 56.053 56.287 0.024 0.000 1.008 246 K CB 0.378 32.900 32.500 0.036 0.000 0.917 246 K HN 0.373 nan 8.250 nan 0.000 0.478 247 M N 7.293 126.864 119.600 -0.048 0.000 2.501 247 M HA 0.062 4.542 4.480 0.000 0.000 0.363 247 M C -2.295 174.051 176.300 0.076 0.000 1.708 247 M CA -1.401 53.936 55.300 0.061 0.000 1.078 247 M CB 0.130 32.785 32.600 0.090 0.000 2.107 247 M HN 0.367 nan 8.290 nan 0.000 0.466 248 P HA 0.170 nan 4.420 nan 0.000 0.271 248 P C -2.259 175.064 177.300 0.039 0.000 1.216 248 P CA -0.939 62.196 63.100 0.057 0.000 0.776 248 P CB 0.285 32.020 31.700 0.058 0.000 0.881 249 P HA -0.179 nan 4.420 nan 0.000 0.218 249 P C 0.928 178.201 177.300 -0.045 0.000 1.148 249 P CA 1.382 64.471 63.100 -0.017 0.000 0.822 249 P CB -0.345 31.343 31.700 -0.021 0.000 0.784 250 N N -0.466 118.215 118.700 -0.032 0.000 2.573 250 N HA -0.129 4.611 4.740 0.000 0.000 0.187 250 N C 1.073 176.559 175.510 -0.040 0.000 1.107 250 N CA 1.001 54.024 53.050 -0.044 0.000 0.918 250 N CB -0.515 37.946 38.487 -0.044 0.000 0.966 250 N HN 0.083 nan 8.380 nan 0.000 0.448 251 K N -0.443 119.948 120.400 -0.017 0.000 2.387 251 K HA 0.149 4.469 4.320 0.000 0.000 0.203 251 K C 0.506 177.053 176.600 -0.087 0.000 1.030 251 K CA -0.060 56.235 56.287 0.014 0.000 1.099 251 K CB 0.507 33.077 32.500 0.115 0.000 0.863 251 K HN 0.327 nan 8.250 nan 0.000 0.529 252 E N 1.210 121.268 120.200 -0.237 0.000 2.152 252 E HA -0.177 4.173 4.350 0.000 0.000 0.192 252 E C 1.505 177.588 176.600 -0.863 0.000 0.983 252 E CA 0.789 56.766 56.400 -0.706 0.000 0.818 252 E CB 0.210 29.587 29.700 -0.539 0.000 0.758 252 E HN 0.171 nan 8.360 nan 0.000 0.467 253 E N 1.583 121.542 120.200 -0.403 0.000 2.265 253 E HA -0.160 4.190 4.350 0.000 0.000 0.196 253 E C 1.744 178.279 176.600 -0.108 0.000 0.996 253 E CA 0.938 57.195 56.400 -0.238 0.000 0.832 253 E CB 0.014 29.642 29.700 -0.120 0.000 0.756 253 E HN 0.110 nan 8.360 nan 0.000 0.491 254 R N -0.412 120.001 120.500 -0.146 0.000 2.105 254 R HA -0.108 4.232 4.340 0.000 0.000 0.239 254 R C 1.564 177.899 176.300 0.060 0.000 1.135 254 R CA 1.763 57.859 56.100 -0.006 0.000 0.967 254 R CB -0.335 30.067 30.300 0.170 0.000 0.861 254 R HN 0.496 nan 8.270 nan 0.000 0.442 255 W N -1.089 120.225 121.300 0.023 0.000 2.862 255 W HA 0.340 5.000 4.660 -0.000 0.000 0.376 255 W C 0.235 176.762 176.519 0.013 0.000 1.028 255 W CA -0.508 56.803 57.345 -0.057 0.000 1.757 255 W CB 0.127 29.421 29.460 -0.277 0.000 1.128 255 W HN -0.131 nan 8.180 nan 0.000 0.566 256 K N 1.088 121.377 120.400 -0.184 0.000 2.374 256 K HA 0.090 4.410 4.320 0.000 0.000 0.196 256 K C 0.391 177.004 176.600 0.022 0.000 1.023 256 K CA 0.496 56.726 56.287 -0.095 0.000 1.103 256 K CB 0.328 32.609 32.500 -0.366 0.000 0.848 256 K HN -0.197 nan 8.250 nan 0.000 0.528 257 K N 0.836 121.289 120.400 0.087 0.000 2.385 257 K HA 0.287 4.607 4.320 0.000 0.000 0.248 257 K C -0.837 175.846 176.600 0.138 0.000 0.955 257 K CA -0.753 55.561 56.287 0.046 0.000 0.816 257 K CB 2.254 34.698 32.500 -0.092 0.000 1.250 257 K HN -0.063 nan 8.250 nan 0.000 0.434 258 R N 1.730 122.236 120.500 0.011 0.000 2.390 258 R HA 0.251 4.591 4.340 0.000 0.000 0.291 258 R C -0.862 175.451 176.300 0.021 0.000 1.070 258 R CA -0.069 56.063 56.100 0.054 0.000 1.014 258 R CB 0.405 30.697 30.300 -0.014 0.000 1.007 258 R HN 0.427 nan 8.270 nan 0.000 0.466 259 Y N 1.213 121.519 120.300 0.010 0.000 2.567 259 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 259 Y C 0.098 176.024 175.900 0.043 0.000 1.106 259 Y CA -0.588 57.545 58.100 0.055 0.000 1.157 259 Y CB 2.331 40.872 38.460 0.134 0.000 1.277 259 Y HN 0.739 nan 8.280 nan 0.000 0.490 260 A N 0.102 123.041 122.820 0.199 0.000 2.606 260 A HA 0.679 4.999 4.320 0.000 0.000 0.293 260 A C -1.992 175.672 177.584 0.134 0.000 1.082 260 A CA -0.743 51.371 52.037 0.128 0.000 0.685 260 A CB 0.883 19.922 19.000 0.064 0.000 1.284 260 A HN 0.412 nan 8.150 nan 0.000 0.408 261 V N 2.468 122.447 119.914 0.109 0.000 2.389 261 V HA 0.228 4.348 4.120 0.000 0.000 0.264 261 V C 0.936 177.078 176.094 0.080 0.000 1.049 261 V CA 0.030 62.393 62.300 0.104 0.000 0.932 261 V CB 0.570 32.449 31.823 0.093 0.000 1.011 261 V HN 0.730 nan 8.190 nan 0.000 0.475 262 V N 3.421 123.382 119.914 0.079 0.000 2.398 262 V HA 0.058 4.178 4.120 0.000 0.000 0.236 262 V C 1.078 177.204 176.094 0.054 0.000 1.054 262 V CA 1.181 63.516 62.300 0.057 0.000 1.060 262 V CB 0.023 31.875 31.823 0.050 0.000 0.707 262 V HN 0.954 nan 8.190 nan 0.000 0.480 263 D N -0.901 119.535 120.400 0.060 0.000 2.795 263 D HA 0.424 5.064 4.640 0.000 0.000 0.335 263 D C 0.851 177.189 176.300 0.063 0.000 1.262 263 D CA 0.567 54.599 54.000 0.054 0.000 0.885 263 D CB -0.061 40.767 40.800 0.046 0.000 1.047 263 D HN 0.433 nan 8.370 nan 0.000 0.500 264 G N 1.820 110.662 108.800 0.070 0.000 2.166 264 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 264 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 264 G C 0.095 175.053 174.900 0.097 0.000 0.986 264 G CA 0.202 45.349 45.100 0.078 0.000 0.683 264 G HN 0.340 nan 8.290 nan 0.000 0.527 265 K N -0.508 119.957 120.400 0.108 0.000 2.378 265 K HA 0.552 4.872 4.320 0.000 0.000 0.252 265 K C -0.608 176.097 176.600 0.175 0.000 0.931 265 K CA -1.217 55.157 56.287 0.145 0.000 0.794 265 K CB 2.294 34.871 32.500 0.129 0.000 1.181 265 K HN 0.141 nan 8.250 nan 0.000 0.425 266 L N 2.991 124.358 121.223 0.240 0.000 2.369 266 L HA 0.206 4.546 4.340 0.000 0.000 0.279 266 L C 0.017 177.121 176.870 0.391 0.000 1.108 266 L CA 0.578 55.599 54.840 0.302 0.000 0.852 266 L CB 0.220 42.457 42.059 0.296 0.000 1.169 266 L HN 0.761 nan 8.230 nan 0.000 0.452 267 T N 1.338 116.062 114.554 0.283 0.000 2.908 267 T HA 0.366 4.716 4.350 0.000 0.000 0.290 267 T C -0.045 174.632 174.700 -0.038 0.000 1.034 267 T CA -1.002 61.198 62.100 0.166 0.000 1.010 267 T CB 1.177 70.087 68.868 0.069 0.000 1.068 267 T HN 0.529 nan 8.240 nan 0.000 0.481 268 N N 1.778 120.299 118.700 -0.299 0.000 2.438 268 N HA 0.029 4.769 4.740 0.000 0.000 0.267 268 N C 1.493 176.787 175.510 -0.359 0.000 1.222 268 N CA 0.482 53.106 53.050 -0.711 0.000 0.930 268 N CB 1.382 39.529 38.487 -0.567 0.000 1.083 268 N HN 0.912 nan 8.380 nan 0.000 0.476 269 T N 0.953 115.315 114.554 -0.320 0.000 3.055 269 T HA 0.111 4.461 4.350 0.000 0.000 0.265 269 T C 1.298 175.912 174.700 -0.144 0.000 1.111 269 T CA 0.877 62.880 62.100 -0.162 0.000 1.118 269 T CB -0.196 68.609 68.868 -0.104 0.000 0.909 269 T HN 0.642 nan 8.240 nan 0.000 0.501 270 G N 1.229 109.915 108.800 -0.189 0.000 2.176 270 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 270 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 270 G C 0.025 174.869 174.900 -0.093 0.000 0.979 270 G CA 0.029 45.050 45.100 -0.133 0.000 0.641 270 G HN 0.675 nan 8.290 nan 0.000 0.530 271 I N 1.663 122.181 120.570 -0.086 0.000 2.416 271 I HA 0.347 4.517 4.170 0.000 0.000 0.288 271 I C 0.901 176.998 176.117 -0.032 0.000 1.051 271 I CA -0.858 60.413 61.300 -0.047 0.000 1.375 271 I CB 1.503 39.483 38.000 -0.034 0.000 1.407 271 I HN -0.116 nan 8.210 nan 0.000 0.516 272 V N 7.387 127.295 119.914 -0.010 0.000 2.508 272 V HA 0.096 4.216 4.120 0.000 0.000 0.281 272 V C 0.603 176.731 176.094 0.056 0.000 1.041 272 V CA -0.501 61.809 62.300 0.016 0.000 1.016 272 V CB 0.377 32.211 31.823 0.018 0.000 0.984 272 V HN 0.657 nan 8.190 nan 0.000 0.478 273 K N 3.057 123.515 120.400 0.096 0.000 2.168 273 K HA 0.599 4.919 4.320 0.000 0.000 0.258 273 K C 0.410 177.170 176.600 0.266 0.000 1.010 273 K CA -0.246 56.136 56.287 0.159 0.000 0.929 273 K CB 0.873 33.456 32.500 0.139 0.000 0.998 273 K HN 0.827 nan 8.250 nan 0.000 0.479 274 A N 3.021 126.035 122.820 0.323 0.000 2.346 274 A HA 0.299 4.619 4.320 0.000 0.000 0.252 274 A C -2.218 175.604 177.584 0.398 0.000 1.089 274 A CA -1.133 51.079 52.037 0.292 0.000 0.797 274 A CB -0.335 18.807 19.000 0.237 0.000 1.047 274 A HN 0.423 nan 8.150 nan 0.000 0.494 275 P HA 0.269 nan 4.420 nan 0.000 0.272 275 P C -2.497 174.570 177.300 -0.387 0.000 1.230 275 P CA -0.847 62.264 63.100 0.017 0.000 0.788 275 P CB -0.228 31.453 31.700 -0.033 0.000 0.949 276 P HA 0.091 nan 4.420 nan 0.000 0.268 276 P C -2.082 174.738 177.300 -0.800 0.000 1.204 276 P CA -1.114 61.028 63.100 -1.596 0.000 0.768 276 P CB -0.692 30.131 31.700 -1.463 0.000 0.842 277 P HA 0.171 nan 4.420 nan 0.000 0.230 277 P C -0.962 176.178 177.300 -0.267 0.000 1.791 277 P CA 0.306 63.209 63.100 -0.328 0.000 1.020 277 P CB -0.034 31.536 31.700 -0.217 0.000 1.977 278 L N 1.100 122.158 121.223 -0.274 0.000 2.466 278 L HA 0.363 4.703 4.340 0.000 0.000 0.258 278 L C 1.206 177.990 176.870 -0.144 0.000 0.973 278 L CA -0.411 54.314 54.840 -0.191 0.000 0.826 278 L CB 2.690 44.618 42.059 -0.219 0.000 1.372 278 L HN -0.155 nan 8.230 nan 0.000 0.409 279 K N 0.375 120.723 120.400 -0.086 0.000 2.284 279 K HA 0.166 4.486 4.320 0.000 0.000 0.198 279 K C 0.001 176.578 176.600 -0.038 0.000 1.048 279 K CA 0.471 56.723 56.287 -0.059 0.000 0.987 279 K CB 0.329 32.808 32.500 -0.035 0.000 0.800 279 K HN 0.741 nan 8.250 nan 0.000 0.486 280 T N 3.422 117.964 114.554 -0.021 0.000 2.899 280 T HA 0.225 4.575 4.350 0.000 0.000 0.295 280 T C -2.480 172.230 174.700 0.017 0.000 1.033 280 T CA -1.251 60.877 62.100 0.046 0.000 1.084 280 T CB 1.459 70.377 68.868 0.083 0.000 0.979 280 T HN 0.127 nan 8.240 nan 0.000 0.532 281 P HA 0.353 nan 4.420 nan 0.000 0.278 281 P C -0.575 176.636 177.300 -0.147 0.000 1.266 281 P CA -0.707 62.315 63.100 -0.132 0.000 0.807 281 P CB 0.503 32.060 31.700 -0.240 0.000 1.094 282 L N 1.139 122.155 121.223 -0.345 0.000 2.349 282 L HA 0.343 4.683 4.340 0.000 0.000 0.275 282 L C 0.025 176.721 176.870 -0.291 0.000 1.115 282 L CA -0.049 54.617 54.840 -0.290 0.000 0.820 282 L CB -0.131 41.498 42.059 -0.718 0.000 1.135 282 L HN 0.281 nan 8.230 nan 0.000 0.445 283 F N 0.439 120.411 119.950 0.037 0.000 2.541 283 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 283 F C 0.494 176.411 175.800 0.194 0.000 1.057 283 F CA -0.475 57.598 58.000 0.121 0.000 0.975 283 F CB 2.043 41.128 39.000 0.141 0.000 1.246 283 F HN 0.316 nan 8.300 nan 0.000 0.484 284 S N 0.114 116.036 115.700 0.370 0.000 2.501 284 S HA 0.870 5.340 4.470 0.000 0.000 0.301 284 S C -0.216 174.579 174.600 0.324 0.000 1.096 284 S CA -0.005 58.393 58.200 0.330 0.000 1.063 284 S CB 1.111 64.464 63.200 0.254 0.000 1.042 284 S HN 0.961 nan 8.310 nan 0.000 0.494 285 G N 1.737 110.720 108.800 0.304 0.000 2.793 285 G HA2 0.569 4.529 3.960 0.000 0.000 0.248 285 G HA3 0.569 4.529 3.960 0.000 0.000 0.248 285 G C -0.921 174.136 174.900 0.260 0.000 1.198 285 G CA -0.175 45.098 45.100 0.288 0.000 0.865 285 G HN 0.853 nan 8.290 nan 0.000 0.534 286 S N -1.569 114.291 115.700 0.265 0.000 2.766 286 S HA 0.636 5.106 4.470 0.000 0.000 0.307 286 S C 1.252 175.948 174.600 0.160 0.000 1.121 286 S CA 0.608 58.934 58.200 0.210 0.000 0.980 286 S CB 1.438 64.790 63.200 0.252 0.000 1.159 286 S HN 1.521 nan 8.310 nan 0.000 0.546 287 A N 0.499 123.261 122.820 -0.097 0.000 2.147 287 A HA 0.339 4.659 4.320 0.000 0.000 0.211 287 A C -0.287 177.086 177.584 -0.352 0.000 1.160 287 A CA 0.369 52.307 52.037 -0.165 0.000 0.781 287 A CB -0.321 18.409 19.000 -0.451 0.000 0.842 287 A HN 0.691 nan 8.150 nan 0.000 0.475 288 Y N -0.282 120.016 120.300 -0.004 0.000 2.335 288 Y HA 0.554 5.104 4.550 0.000 0.000 0.323 288 Y C -0.037 175.766 175.900 -0.162 0.000 1.224 288 Y CA -1.670 56.268 58.100 -0.271 0.000 1.241 288 Y CB 0.547 38.916 38.460 -0.153 0.000 1.235 288 Y HN 0.316 nan 8.280 nan 0.000 0.492 289 F N -2.297 117.652 119.950 -0.003 0.000 2.779 289 F HA 0.782 5.309 4.527 0.000 0.000 0.316 289 F C -1.802 173.923 175.800 -0.125 0.000 1.164 289 F CA -1.910 56.028 58.000 -0.104 0.000 0.924 289 F CB 0.813 39.633 39.000 -0.299 0.000 1.348 289 F HN 0.037 nan 8.300 nan 0.000 0.467 290 V N 2.574 122.624 119.914 0.227 0.000 2.443 290 V HA 0.581 4.701 4.120 0.000 0.000 0.272 290 V C -0.711 175.461 176.094 0.129 0.000 1.002 290 V CA -0.388 61.986 62.300 0.123 0.000 0.840 290 V CB 0.969 32.780 31.823 -0.020 0.000 1.042 290 V HN 0.975 nan 8.190 nan 0.000 0.446 291 V N 1.597 121.592 119.914 0.136 0.000 2.919 291 V HA 0.887 5.007 4.120 0.000 0.000 0.316 291 V C 0.420 176.604 176.094 0.150 0.000 1.077 291 V CA -0.410 61.843 62.300 -0.080 0.000 0.977 291 V CB 1.935 33.263 31.823 -0.825 0.000 1.039 291 V HN 0.780 nan 8.190 nan 0.000 0.441 292 T N 0.231 114.723 114.554 -0.103 0.000 2.828 292 T HA 0.318 4.668 4.350 0.000 0.000 0.290 292 T C 0.994 175.616 174.700 -0.130 0.000 1.019 292 T CA 0.278 62.132 62.100 -0.411 0.000 1.031 292 T CB 0.997 69.585 68.868 -0.467 0.000 1.001 292 T HN 0.913 nan 8.240 nan 0.000 0.531 293 R N 0.280 120.622 120.500 -0.263 0.000 2.105 293 R HA -0.130 4.210 4.340 0.000 0.000 0.239 293 R C 2.011 178.215 176.300 -0.161 0.000 1.135 293 R CA 1.740 57.605 56.100 -0.392 0.000 0.967 293 R CB -0.334 29.422 30.300 -0.906 0.000 0.861 293 R HN 0.786 nan 8.270 nan 0.000 0.442 294 E N -0.676 119.436 120.200 -0.147 0.000 2.160 294 E HA -0.230 4.120 4.350 0.000 0.000 0.195 294 E C 1.438 178.032 176.600 -0.011 0.000 0.991 294 E CA 1.412 57.773 56.400 -0.065 0.000 0.810 294 E CB -0.401 29.250 29.700 -0.083 0.000 0.742 294 E HN 0.494 nan 8.360 nan 0.000 0.466 295 Y N 0.515 120.733 120.300 -0.138 0.000 2.133 295 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 295 Y C 2.065 177.908 175.900 -0.094 0.000 1.134 295 Y CA 1.308 59.334 58.100 -0.123 0.000 1.133 295 Y CB -0.225 38.140 38.460 -0.159 0.000 0.987 295 Y HN -0.123 nan 8.280 nan 0.000 0.502 296 V N 0.475 120.478 119.914 0.148 0.000 2.252 296 V HA -0.346 3.774 4.120 0.000 0.000 0.249 296 V C 2.635 178.505 176.094 -0.372 0.000 1.056 296 V CA 2.111 64.409 62.300 -0.002 0.000 1.022 296 V CB -1.678 30.238 31.823 0.155 0.000 0.641 296 V HN 0.671 nan 8.190 nan 0.000 0.445 297 G N -1.897 106.501 108.800 -0.670 0.000 2.440 297 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 297 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 297 G C 1.551 176.214 174.900 -0.396 0.000 1.154 297 G CA 1.206 45.696 45.100 -1.016 0.000 0.767 297 G HN 0.546 nan 8.290 nan 0.000 0.552 298 Y N 1.583 121.682 120.300 -0.334 0.000 2.145 298 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 298 Y C 2.985 178.724 175.900 -0.268 0.000 1.145 298 Y CA 2.103 60.041 58.100 -0.269 0.000 1.148 298 Y CB -0.316 37.977 38.460 -0.279 0.000 0.981 298 Y HN 0.123 nan 8.280 nan 0.000 0.507 299 V N -1.680 118.164 119.914 -0.118 0.000 2.759 299 V HA -0.204 3.916 4.120 0.000 0.000 0.256 299 V C 1.996 178.035 176.094 -0.091 0.000 1.080 299 V CA 1.726 63.969 62.300 -0.095 0.000 1.101 299 V CB -0.941 30.850 31.823 -0.053 0.000 0.698 299 V HN 0.443 nan 8.190 nan 0.000 0.477 300 L N -0.102 121.029 121.223 -0.153 0.000 2.095 300 L HA -0.010 4.330 4.340 0.000 0.000 0.204 300 L C 2.823 179.617 176.870 -0.127 0.000 1.080 300 L CA 1.967 56.732 54.840 -0.124 0.000 0.759 300 L CB -0.343 41.594 42.059 -0.203 0.000 0.914 300 L HN 0.364 nan 8.230 nan 0.000 0.439 301 E N -0.954 119.125 120.200 -0.202 0.000 2.099 301 E HA -0.031 4.319 4.350 0.000 0.000 0.191 301 E C 0.752 177.199 176.600 -0.255 0.000 0.962 301 E CA -0.319 55.966 56.400 -0.192 0.000 0.826 301 E CB 0.083 29.670 29.700 -0.188 0.000 0.788 301 E HN 0.271 nan 8.360 nan 0.000 0.461 302 N N 2.382 120.815 118.700 -0.445 0.000 2.223 302 N HA -0.155 4.585 4.740 0.000 0.000 0.271 302 N C 0.621 175.981 175.510 -0.251 0.000 1.315 302 N CA 0.441 53.188 53.050 -0.505 0.000 0.835 302 N CB 0.743 38.665 38.487 -0.942 0.000 1.066 302 N HN 0.219 nan 8.380 nan 0.000 0.486 303 E N 3.158 123.245 120.200 -0.188 0.000 2.160 303 E HA -0.213 4.137 4.350 0.000 0.000 0.195 303 E C 0.771 177.323 176.600 -0.080 0.000 0.991 303 E CA 1.115 57.450 56.400 -0.109 0.000 0.810 303 E CB 0.263 29.910 29.700 -0.088 0.000 0.742 303 E HN 0.593 nan 8.360 nan 0.000 0.466 304 N N 0.238 118.890 118.700 -0.080 0.000 2.305 304 N HA -0.069 4.671 4.740 0.000 0.000 0.179 304 N C 1.785 177.276 175.510 -0.032 0.000 1.019 304 N CA 0.510 53.532 53.050 -0.045 0.000 0.869 304 N CB -0.036 38.436 38.487 -0.025 0.000 1.000 304 N HN 0.170 nan 8.380 nan 0.000 0.431 305 I N 2.296 122.850 120.570 -0.026 0.000 2.399 305 I HA -0.222 3.948 4.170 0.000 0.000 0.254 305 I C 2.077 178.191 176.117 -0.005 0.000 1.146 305 I CA 1.210 62.508 61.300 -0.002 0.000 1.412 305 I CB -0.951 37.050 38.000 0.000 0.000 1.076 305 I HN 0.158 nan 8.210 nan 0.000 0.432 306 Q N 0.772 120.557 119.800 -0.025 0.000 2.079 306 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 306 Q C 2.159 178.150 176.000 -0.016 0.000 0.974 306 Q CA 1.067 56.861 55.803 -0.016 0.000 0.840 306 Q CB -0.417 28.304 28.738 -0.029 0.000 0.898 306 Q HN 0.481 nan 8.270 nan 0.000 0.430 307 K N 0.592 120.981 120.400 -0.019 0.000 2.057 307 K HA -0.124 4.196 4.320 0.000 0.000 0.207 307 K C 2.180 178.792 176.600 0.020 0.000 1.049 307 K CA 0.674 56.955 56.287 -0.010 0.000 0.931 307 K CB -0.379 32.103 32.500 -0.030 0.000 0.714 307 K HN 0.118 nan 8.250 nan 0.000 0.440 308 L N 1.274 122.502 121.223 0.009 0.000 2.005 308 L HA -0.118 4.222 4.340 0.000 0.000 0.207 308 L C 2.324 179.274 176.870 0.133 0.000 1.072 308 L CA 1.566 56.439 54.840 0.056 0.000 0.744 308 L CB -0.414 41.655 42.059 0.017 0.000 0.895 308 L HN 0.133 nan 8.230 nan 0.000 0.433 309 M N -0.408 119.215 119.600 0.039 0.000 2.106 309 M HA -0.254 4.226 4.480 0.000 0.000 0.259 309 M C 2.080 178.152 176.300 -0.379 0.000 1.068 309 M CA 2.375 57.632 55.300 -0.071 0.000 1.100 309 M CB -0.646 31.991 32.600 0.063 0.000 1.351 309 M HN 0.499 nan 8.290 nan 0.000 0.404 310 E N -0.758 119.311 120.200 -0.218 0.000 2.208 310 E HA -0.234 4.116 4.350 0.000 0.000 0.193 310 E C 1.878 178.358 176.600 -0.199 0.000 0.988 310 E CA 1.067 57.292 56.400 -0.292 0.000 0.828 310 E CB -0.695 28.919 29.700 -0.142 0.000 0.763 310 E HN 0.683 nan 8.360 nan 0.000 0.478 311 W N 1.956 123.135 121.300 -0.201 0.000 2.402 311 W HA 0.066 4.726 4.660 0.000 0.000 0.286 311 W C 2.188 178.666 176.519 -0.068 0.000 1.221 311 W CA 1.813 59.096 57.345 -0.102 0.000 1.257 311 W CB -0.015 29.414 29.460 -0.052 0.000 1.120 311 W HN 0.147 nan 8.180 nan 0.000 0.551 312 A N -0.065 122.729 122.820 -0.044 0.000 2.072 312 A HA -0.124 4.196 4.320 0.000 0.000 0.216 312 A C 1.829 179.245 177.584 -0.280 0.000 1.156 312 A CA 1.133 53.118 52.037 -0.086 0.000 0.701 312 A CB -0.591 18.516 19.000 0.178 0.000 0.816 312 A HN 0.493 nan 8.150 nan 0.000 0.458 313 Q N 0.462 119.880 119.800 -0.636 0.000 2.156 313 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 313 Q C 0.388 176.271 176.000 -0.196 0.000 0.995 313 Q CA 1.632 57.021 55.803 -0.691 0.000 0.877 313 Q CB -0.342 27.910 28.738 -0.809 0.000 0.920 313 Q HN 0.897 nan 8.270 nan 0.000 0.416 314 D N -0.195 120.096 120.400 -0.181 0.000 2.587 314 D HA 0.010 4.650 4.640 0.000 0.000 0.233 314 D C -0.070 176.249 176.300 0.032 0.000 1.213 314 D CA -0.044 53.932 54.000 -0.039 0.000 0.827 314 D CB -0.208 40.566 40.800 -0.042 0.000 1.006 314 D HN 0.068 nan 8.370 nan 0.000 0.490 315 T N -3.668 110.878 114.554 -0.013 0.000 2.952 315 T HA 0.396 4.746 4.350 0.000 0.000 0.286 315 T C -0.466 174.150 174.700 -0.140 0.000 1.024 315 T CA -0.979 61.126 62.100 0.008 0.000 1.029 315 T CB 1.411 70.393 68.868 0.190 0.000 1.094 315 T HN 0.046 nan 8.240 nan 0.000 0.515 316 Y N 1.219 121.174 120.300 -0.575 0.000 2.359 316 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 316 Y C 1.085 176.888 175.900 -0.163 0.000 1.058 316 Y CA 0.427 58.181 58.100 -0.578 0.000 1.244 316 Y CB 0.166 38.066 38.460 -0.934 0.000 1.187 316 Y HN 1.040 nan 8.280 nan 0.000 0.510 317 S N 5.508 120.869 115.700 -0.564 0.000 3.614 317 S HA -0.141 4.329 4.470 0.000 0.000 0.360 317 S C -1.384 173.084 174.600 -0.219 0.000 1.023 317 S CA 0.483 58.459 58.200 -0.374 0.000 1.114 317 S CB -0.715 62.352 63.200 -0.223 0.000 0.907 317 S HN 0.824 nan 8.310 nan 0.000 0.470 318 P HA -0.217 nan 4.420 nan 0.000 0.217 318 P C 1.345 178.200 177.300 -0.741 0.000 1.148 318 P CA 1.829 64.533 63.100 -0.661 0.000 0.834 318 P CB -0.245 31.301 31.700 -0.257 0.000 0.783 319 D N 0.507 120.633 120.400 -0.456 0.000 2.265 319 D HA -0.197 4.443 4.640 0.000 0.000 0.208 319 D C 1.213 177.407 176.300 -0.177 0.000 0.977 319 D CA 0.987 54.779 54.000 -0.346 0.000 0.871 319 D CB -0.762 39.921 40.800 -0.195 0.000 0.925 319 D HN 0.322 nan 8.370 nan 0.000 0.485 320 E N -0.908 119.219 120.200 -0.122 0.000 2.444 320 E HA 0.093 4.443 4.350 0.000 0.000 0.191 320 E C 0.345 177.071 176.600 0.210 0.000 1.041 320 E CA -0.199 56.247 56.400 0.076 0.000 0.883 320 E CB 0.077 29.850 29.700 0.121 0.000 1.024 320 E HN 0.508 nan 8.360 nan 0.000 0.470 321 F N -2.863 117.136 119.950 0.081 0.000 2.897 321 F HA 0.220 4.747 4.527 0.000 0.000 0.364 321 F C 1.089 176.919 175.800 0.050 0.000 0.940 321 F CA -0.430 57.636 58.000 0.111 0.000 1.106 321 F CB -0.236 38.847 39.000 0.139 0.000 1.034 321 F HN -0.086 nan 8.300 nan 0.000 0.583 322 L N 0.530 121.496 121.223 -0.428 0.000 1.988 322 L HA 0.072 4.412 4.340 0.000 0.000 0.207 322 L C 2.015 178.791 176.870 -0.156 0.000 1.071 322 L CA 2.256 56.882 54.840 -0.357 0.000 0.744 322 L CB -0.853 40.747 42.059 -0.764 0.000 0.893 322 L HN 0.270 nan 8.230 nan 0.000 0.433 323 W N -0.388 120.953 121.300 0.069 0.000 2.335 323 W HA -0.203 4.457 4.660 0.000 0.000 0.311 323 W C 2.553 179.137 176.519 0.108 0.000 1.213 323 W CA 0.828 58.224 57.345 0.085 0.000 1.274 323 W CB -0.709 28.790 29.460 0.064 0.000 1.148 323 W HN 0.279 nan 8.180 nan 0.000 0.498 324 A N -0.163 122.867 122.820 0.351 0.000 1.972 324 A HA -0.160 4.160 4.320 0.000 0.000 0.219 324 A C 1.839 179.556 177.584 0.222 0.000 1.169 324 A CA 2.162 54.366 52.037 0.278 0.000 0.635 324 A CB -1.100 18.101 19.000 0.335 0.000 0.810 324 A HN 0.255 nan 8.150 nan 0.000 0.446 325 T N 0.142 114.862 114.554 0.278 0.000 2.896 325 T HA -0.014 4.336 4.350 0.000 0.000 0.263 325 T C 1.768 176.543 174.700 0.125 0.000 1.050 325 T CA 1.034 63.299 62.100 0.275 0.000 1.140 325 T CB -0.198 68.845 68.868 0.292 0.000 0.877 325 T HN 0.281 nan 8.240 nan 0.000 0.457 326 I N 1.752 122.401 120.570 0.132 0.000 2.179 326 I HA -0.122 4.048 4.170 0.000 0.000 0.242 326 I C 2.530 178.669 176.117 0.036 0.000 1.088 326 I CA 1.335 62.683 61.300 0.080 0.000 1.357 326 I CB -1.369 36.717 38.000 0.145 0.000 1.051 326 I HN 0.238 nan 8.210 nan 0.000 0.409 327 Q N 1.317 121.170 119.800 0.087 0.000 2.449 327 Q HA -0.178 4.162 4.340 0.000 0.000 0.214 327 Q C 1.314 177.185 176.000 -0.215 0.000 0.986 327 Q CA 1.472 57.232 55.803 -0.071 0.000 0.893 327 Q CB -0.022 28.630 28.738 -0.144 0.000 0.940 327 Q HN 0.304 nan 8.270 nan 0.000 0.477 328 R N -0.336 120.040 120.500 -0.206 0.000 2.577 328 R HA 0.327 4.667 4.340 0.000 0.000 0.344 328 R C -0.388 175.829 176.300 -0.139 0.000 1.037 328 R CA -0.136 55.808 56.100 -0.260 0.000 1.102 328 R CB 0.368 30.270 30.300 -0.663 0.000 1.313 328 R HN 0.229 nan 8.270 nan 0.000 0.561 329 I N 2.502 123.004 120.570 -0.113 0.000 2.315 329 I HA 0.165 4.335 4.170 0.000 0.000 0.291 329 I C -1.321 174.724 176.117 -0.120 0.000 1.006 329 I CA -2.204 59.047 61.300 -0.083 0.000 1.265 329 I CB 1.582 39.539 38.000 -0.071 0.000 1.387 329 I HN -0.277 nan 8.210 nan 0.000 0.475 330 P HA -0.272 nan 4.420 nan 0.000 0.219 330 P C 0.821 178.045 177.300 -0.126 0.000 1.159 330 P CA 1.717 64.765 63.100 -0.086 0.000 0.944 330 P CB 0.186 31.858 31.700 -0.047 0.000 0.792 331 E N -1.292 118.832 120.200 -0.127 0.000 2.418 331 E HA -0.004 4.346 4.350 0.000 0.000 0.197 331 E C 0.263 176.581 176.600 -0.470 0.000 1.026 331 E CA 0.168 56.468 56.400 -0.167 0.000 0.862 331 E CB -0.555 29.148 29.700 0.005 0.000 0.799 331 E HN 0.084 nan 8.360 nan 0.000 0.518 332 V N 3.179 122.740 119.914 -0.589 0.000 2.521 332 V HA 0.076 4.196 4.120 0.000 0.000 0.286 332 V C -2.132 173.678 176.094 -0.474 0.000 1.034 332 V CA -1.645 60.152 62.300 -0.838 0.000 1.045 332 V CB 0.573 32.044 31.823 -0.587 0.000 0.974 332 V HN 0.013 nan 8.190 nan 0.000 0.480 333 P HA 0.185 nan 4.420 nan 0.000 0.263 333 P C 0.923 178.157 177.300 -0.110 0.000 1.195 333 P CA 1.248 64.231 63.100 -0.196 0.000 0.762 333 P CB 0.524 32.144 31.700 -0.134 0.000 0.799 334 G N 2.037 110.778 108.800 -0.098 0.000 2.162 334 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 334 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 334 G C 0.513 175.291 174.900 -0.205 0.000 0.976 334 G CA 0.407 45.455 45.100 -0.087 0.000 0.655 334 G HN 0.768 nan 8.290 nan 0.000 0.533 335 S N -0.657 114.912 115.700 -0.219 0.000 2.626 335 S HA 0.777 5.247 4.470 0.000 0.000 0.257 335 S C 0.121 174.577 174.600 -0.239 0.000 1.288 335 S CA -0.361 57.639 58.200 -0.333 0.000 0.980 335 S CB 1.053 64.114 63.200 -0.232 0.000 0.975 335 S HN 0.526 nan 8.310 nan 0.000 0.577 336 F N -0.194 119.644 119.950 -0.187 0.000 2.561 336 F HA 0.524 5.051 4.527 -0.000 0.000 0.321 336 F C -2.438 173.153 175.800 -0.349 0.000 1.065 336 F CA -3.006 54.804 58.000 -0.317 0.000 0.934 336 F CB 2.006 40.867 39.000 -0.231 0.000 1.215 336 F HN 0.315 nan 8.300 nan 0.000 0.471 337 P HA 0.005 nan 4.420 nan 0.000 0.269 337 P C 0.213 177.493 177.300 -0.032 0.000 1.209 337 P CA -0.005 62.985 63.100 -0.182 0.000 0.776 337 P CB 0.759 32.302 31.700 -0.262 0.000 0.876 338 S N -0.254 115.468 115.700 0.037 0.000 2.660 338 S HA -0.017 4.453 4.470 0.000 0.000 0.228 338 S C 0.908 175.681 174.600 0.288 0.000 0.966 338 S CA -0.116 58.167 58.200 0.137 0.000 0.940 338 S CB -0.756 62.588 63.200 0.240 0.000 0.773 338 S HN 0.442 nan 8.310 nan 0.000 0.535 339 S N 1.469 117.322 115.700 0.254 0.000 2.533 339 S HA 0.190 4.660 4.470 0.000 0.000 0.282 339 S C 0.741 175.515 174.600 0.290 0.000 1.304 339 S CA -0.554 57.804 58.200 0.262 0.000 1.063 339 S CB -0.139 63.215 63.200 0.257 0.000 0.881 339 S HN 0.546 nan 8.310 nan 0.000 0.493 340 N N 3.294 122.137 118.700 0.239 0.000 2.651 340 N HA -0.058 4.682 4.740 0.000 0.000 0.193 340 N C 1.424 177.003 175.510 0.116 0.000 1.149 340 N CA 0.434 53.614 53.050 0.218 0.000 0.933 340 N CB -0.009 38.580 38.487 0.170 0.000 0.974 340 N HN 0.604 nan 8.380 nan 0.000 0.448 341 K N -0.459 119.973 120.400 0.054 0.000 2.288 341 K HA -0.039 4.281 4.320 0.000 0.000 0.201 341 K C 0.396 176.828 176.600 -0.279 0.000 1.048 341 K CA 0.886 57.090 56.287 -0.139 0.000 0.956 341 K CB 0.156 32.514 32.500 -0.237 0.000 0.746 341 K HN 0.322 nan 8.250 nan 0.000 0.461 342 Y N 0.684 120.963 120.300 -0.034 0.000 2.457 342 Y HA 0.107 4.657 4.550 -0.000 0.000 0.263 342 Y C -0.047 175.786 175.900 -0.112 0.000 1.164 342 Y CA -0.774 57.233 58.100 -0.155 0.000 1.274 342 Y CB 0.236 38.563 38.460 -0.221 0.000 1.097 342 Y HN -0.079 nan 8.280 nan 0.000 0.523 343 D N 1.222 121.711 120.400 0.148 0.000 2.515 343 D HA 0.017 4.657 4.640 0.000 0.000 0.232 343 D C -0.375 176.012 176.300 0.145 0.000 1.157 343 D CA 1.004 55.119 54.000 0.191 0.000 0.871 343 D CB 0.684 41.605 40.800 0.201 0.000 1.200 343 D HN 0.118 nan 8.370 nan 0.000 0.466 344 L N 1.603 122.951 121.223 0.207 0.000 2.406 344 L HA 0.233 4.573 4.340 0.000 0.000 0.272 344 L C 0.237 177.241 176.870 0.225 0.000 0.980 344 L CA -0.654 54.309 54.840 0.204 0.000 0.831 344 L CB 1.677 43.897 42.059 0.268 0.000 1.253 344 L HN 0.419 nan 8.230 nan 0.000 0.406 345 S N -0.411 115.411 115.700 0.202 0.000 2.669 345 S HA 0.169 4.639 4.470 0.000 0.000 0.270 345 S C 0.725 175.490 174.600 0.275 0.000 1.225 345 S CA -0.355 57.972 58.200 0.212 0.000 0.991 345 S CB 1.388 64.686 63.200 0.162 0.000 0.987 345 S HN 0.719 nan 8.310 nan 0.000 0.552 346 D N 0.822 121.402 120.400 0.301 0.000 2.221 346 D HA -0.175 4.465 4.640 0.000 0.000 0.204 346 D C 1.507 178.119 176.300 0.521 0.000 0.982 346 D CA 1.218 55.451 54.000 0.388 0.000 0.857 346 D CB -0.335 40.698 40.800 0.388 0.000 0.934 346 D HN 0.357 nan 8.370 nan 0.000 0.475 347 M N 0.041 119.914 119.600 0.455 0.000 2.334 347 M HA 0.059 4.539 4.480 0.000 0.000 0.266 347 M C 1.363 177.925 176.300 0.437 0.000 1.082 347 M CA 0.671 56.299 55.300 0.546 0.000 1.141 347 M CB -0.743 32.093 32.600 0.394 0.000 1.380 347 M HN 0.052 nan 8.290 nan 0.000 0.440 348 N N 0.855 119.746 118.700 0.318 0.000 2.207 348 N HA 0.070 4.810 4.740 0.000 0.000 0.182 348 N C 0.740 176.449 175.510 0.332 0.000 1.020 348 N CA 0.584 53.791 53.050 0.262 0.000 0.858 348 N CB -0.115 38.475 38.487 0.173 0.000 0.991 348 N HN 0.247 nan 8.380 nan 0.000 0.427 349 A N 1.010 124.006 122.820 0.293 0.000 2.429 349 A HA 0.237 4.557 4.320 0.000 0.000 0.242 349 A C 1.423 179.024 177.584 0.029 0.000 1.088 349 A CA -0.086 52.075 52.037 0.206 0.000 0.784 349 A CB -0.036 19.121 19.000 0.261 0.000 1.038 349 A HN 0.355 nan 8.150 nan 0.000 0.501 350 I N -2.790 117.715 120.570 -0.108 0.000 4.018 350 I HA 0.341 4.511 4.170 0.000 0.000 0.337 350 I C 1.627 177.779 176.117 0.057 0.000 1.327 350 I CA 0.676 61.777 61.300 -0.333 0.000 1.100 350 I CB -0.196 37.552 38.000 -0.421 0.000 1.025 350 I HN 0.491 nan 8.210 nan 0.000 0.396 351 A N 2.191 125.119 122.820 0.180 0.000 1.848 351 A HA -0.103 4.217 4.320 0.000 0.000 0.217 351 A C 1.389 179.166 177.584 0.322 0.000 1.220 351 A CA 1.618 53.792 52.037 0.229 0.000 0.645 351 A CB -0.344 18.798 19.000 0.236 0.000 0.842 351 A HN 0.549 nan 8.150 nan 0.000 0.451 352 R N -2.710 118.027 120.500 0.394 0.000 2.564 352 R HA 0.487 4.827 4.340 0.000 0.000 0.284 352 R C -1.573 174.846 176.300 0.199 0.000 1.031 352 R CA -0.611 55.683 56.100 0.324 0.000 0.904 352 R CB 1.002 31.440 30.300 0.230 0.000 1.199 352 R HN 0.333 nan 8.270 nan 0.000 0.443 353 F N 5.413 125.282 119.950 -0.135 0.000 2.424 353 F HA 0.578 5.105 4.527 -0.000 0.000 0.356 353 F C -1.093 174.683 175.800 -0.041 0.000 1.110 353 F CA -0.245 57.501 58.000 -0.425 0.000 1.161 353 F CB 0.728 39.473 39.000 -0.425 0.000 1.115 353 F HN 0.182 nan 8.300 nan 0.000 0.507 354 V N 6.386 125.858 119.914 -0.736 0.000 2.760 354 V HA 0.345 4.465 4.120 0.000 0.000 0.309 354 V C -0.779 174.752 176.094 -0.938 0.000 1.077 354 V CA -1.226 60.694 62.300 -0.635 0.000 0.910 354 V CB 2.248 33.895 31.823 -0.293 0.000 1.008 354 V HN 0.572 nan 8.190 nan 0.000 0.424 355 K N 3.587 123.398 120.400 -0.981 0.000 2.263 355 K HA 0.385 4.705 4.320 0.000 0.000 0.272 355 K C -1.400 174.892 176.600 -0.515 0.000 1.033 355 K CA -0.306 55.379 56.287 -1.004 0.000 0.884 355 K CB 1.295 33.350 32.500 -0.741 0.000 1.107 355 K HN 0.559 nan 8.250 nan 0.000 0.460 356 W N 2.293 123.611 121.300 0.031 0.000 2.351 356 W HA 0.155 4.815 4.660 0.000 0.000 0.311 356 W C 1.664 178.101 176.519 -0.138 0.000 1.168 356 W CA -0.200 57.087 57.345 -0.096 0.000 1.200 356 W CB 0.885 30.274 29.460 -0.117 0.000 1.221 356 W HN 0.674 nan 8.180 nan 0.000 0.519 357 Q N 1.893 121.627 119.800 -0.111 0.000 2.082 357 Q HA -0.314 4.026 4.340 0.000 0.000 0.211 357 Q C 1.545 177.461 176.000 -0.140 0.000 1.002 357 Q CA 2.516 58.176 55.803 -0.238 0.000 0.868 357 Q CB -0.390 28.069 28.738 -0.465 0.000 0.931 357 Q HN 0.731 nan 8.270 nan 0.000 0.414 358 Y N -2.689 117.575 120.300 -0.060 0.000 2.584 358 Y HA 0.092 4.642 4.550 0.000 0.000 0.317 358 Y C 0.449 176.158 175.900 -0.318 0.000 1.208 358 Y CA -0.089 57.871 58.100 -0.233 0.000 1.299 358 Y CB -0.357 37.884 38.460 -0.365 0.000 1.047 358 Y HN 0.072 nan 8.280 nan 0.000 0.506 359 F N 0.008 120.138 119.950 0.300 0.000 2.834 359 F HA 0.244 4.771 4.527 -0.000 0.000 0.332 359 F C 0.754 176.570 175.800 0.027 0.000 1.056 359 F CA -1.380 56.717 58.000 0.162 0.000 1.178 359 F CB -0.040 39.045 39.000 0.141 0.000 1.037 359 F HN -0.046 nan 8.300 nan 0.000 0.580 360 E N 0.609 120.998 120.200 0.315 0.000 2.415 360 E HA 0.437 4.787 4.350 0.000 0.000 0.262 360 E C 0.672 177.335 176.600 0.105 0.000 1.038 360 E CA 0.652 57.194 56.400 0.237 0.000 0.921 360 E CB 0.596 30.447 29.700 0.252 0.000 0.950 360 E HN 0.315 nan 8.360 nan 0.000 0.438 361 G N 1.734 110.564 108.800 0.049 0.000 2.441 361 G HA2 -0.054 3.906 3.960 0.000 0.000 0.225 361 G HA3 -0.054 3.906 3.960 0.000 0.000 0.225 361 G C -1.527 173.366 174.900 -0.012 0.000 1.200 361 G CA -0.767 44.346 45.100 0.021 0.000 0.947 361 G HN 0.492 nan 8.290 nan 0.000 0.484 362 D N 1.441 121.837 120.400 -0.006 0.000 2.365 362 D HA 0.324 4.964 4.640 0.000 0.000 0.237 362 D C 2.010 178.302 176.300 -0.013 0.000 1.190 362 D CA 0.186 54.180 54.000 -0.010 0.000 0.867 362 D CB 1.393 42.196 40.800 0.005 0.000 1.050 362 D HN 0.654 nan 8.370 nan 0.000 0.491 363 V N 1.808 121.705 119.914 -0.028 0.000 3.026 363 V HA -0.089 4.031 4.120 0.000 0.000 0.265 363 V C 1.182 177.304 176.094 0.046 0.000 1.121 363 V CA 1.003 63.307 62.300 0.006 0.000 1.142 363 V CB -0.495 31.352 31.823 0.040 0.000 0.730 363 V HN 0.341 nan 8.190 nan 0.000 0.503 364 S N 1.392 117.113 115.700 0.035 0.000 2.618 364 S HA 0.301 4.771 4.470 0.000 0.000 0.242 364 S C 0.741 175.357 174.600 0.028 0.000 0.972 364 S CA -0.018 58.206 58.200 0.039 0.000 1.004 364 S CB -0.667 62.556 63.200 0.037 0.000 0.778 364 S HN 0.756 nan 8.310 nan 0.000 0.459 365 N N 0.178 118.893 118.700 0.024 0.000 2.542 365 N HA 0.115 4.855 4.740 0.000 0.000 0.253 365 N C 0.386 175.908 175.510 0.019 0.000 1.461 365 N CA 0.700 53.762 53.050 0.020 0.000 1.115 365 N CB 0.640 39.138 38.487 0.018 0.000 1.439 365 N HN 0.446 nan 8.380 nan 0.000 0.533 366 G N 0.157 108.968 108.800 0.018 0.000 2.179 366 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 366 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 366 G C 0.047 174.946 174.900 -0.002 0.000 0.990 366 G CA 0.079 45.187 45.100 0.014 0.000 0.646 366 G HN 0.596 nan 8.290 nan 0.000 0.517 367 A N 0.353 123.163 122.820 -0.017 0.000 2.301 367 A HA 0.826 5.146 4.320 0.000 0.000 0.312 367 A C -0.496 177.006 177.584 -0.136 0.000 1.182 367 A CA -0.836 51.156 52.037 -0.074 0.000 0.826 367 A CB 1.212 20.175 19.000 -0.061 0.000 1.134 367 A HN 0.018 nan 8.150 nan 0.000 0.501 368 P HA -0.024 nan 4.420 nan 0.000 0.217 368 P C -0.489 176.735 177.300 -0.127 0.000 1.150 368 P CA 1.551 64.481 63.100 -0.283 0.000 0.832 368 P CB -0.100 31.216 31.700 -0.640 0.000 0.787 369 Y N -6.315 113.989 120.300 0.007 0.000 2.625 369 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 369 Y C -3.118 172.554 175.900 -0.380 0.000 1.123 369 Y CA -3.996 53.855 58.100 -0.415 0.000 1.046 369 Y CB -0.570 37.806 38.460 -0.140 0.000 1.299 369 Y HN -0.356 nan 8.280 nan 0.000 0.464 370 P HA 0.244 nan 4.420 nan 0.000 0.272 370 P C -2.649 174.648 177.300 -0.005 0.000 1.254 370 P CA -1.005 61.955 63.100 -0.234 0.000 0.795 370 P CB 0.116 31.590 31.700 -0.376 0.000 1.022 371 P HA 0.080 nan 4.420 nan 0.000 0.277 371 P C -0.441 176.906 177.300 0.078 0.000 1.240 371 P CA -0.283 62.861 63.100 0.074 0.000 0.798 371 P CB 0.317 32.046 31.700 0.050 0.000 0.979 372 C N 2.288 121.657 119.300 0.115 0.000 2.648 372 C HA 0.087 4.547 4.460 0.000 0.000 0.415 372 C C 1.766 176.780 174.990 0.040 0.000 1.366 372 C CA 0.564 59.614 59.018 0.052 0.000 1.756 372 C CB -1.323 26.400 27.740 -0.028 0.000 2.549 372 C HN 0.563 nan 8.230 nan 0.000 0.597 373 S N 3.465 119.183 115.700 0.030 0.000 2.528 373 S HA 0.169 4.639 4.470 0.000 0.000 0.219 373 S C 1.176 175.778 174.600 0.004 0.000 0.985 373 S CA 0.621 58.839 58.200 0.029 0.000 0.914 373 S CB 0.187 63.416 63.200 0.049 0.000 0.776 373 S HN 1.029 nan 8.310 nan 0.000 0.526 374 G N 1.342 110.116 108.800 -0.044 0.000 3.134 374 G HA2 0.599 4.559 3.960 0.000 0.000 0.158 374 G HA3 0.599 4.559 3.960 0.000 0.000 0.158 374 G C -0.036 174.805 174.900 -0.098 0.000 1.334 374 G CA 0.126 45.183 45.100 -0.070 0.000 1.001 374 G HN 0.350 nan 8.290 nan 0.000 0.600 375 V N -3.546 116.273 119.914 -0.160 0.000 3.204 375 V HA 0.827 4.947 4.120 0.000 0.000 0.316 375 V C -1.061 174.858 176.094 -0.291 0.000 1.160 375 V CA -1.119 61.112 62.300 -0.115 0.000 1.044 375 V CB 1.531 33.319 31.823 -0.059 0.000 1.136 375 V HN 0.616 nan 8.190 nan 0.000 0.455 376 H N -0.827 118.165 119.070 -0.130 0.000 2.589 376 H HA 0.829 5.385 4.556 0.000 0.000 0.351 376 H C -1.007 174.246 175.328 -0.124 0.000 1.074 376 H CA -0.411 55.540 56.048 -0.161 0.000 1.203 376 H CB 2.020 31.699 29.762 -0.138 0.000 1.558 376 H HN 0.660 nan 8.280 nan 0.000 0.522 377 V N 4.015 123.895 119.914 -0.057 0.000 2.443 377 V HA 0.326 4.446 4.120 0.000 0.000 0.293 377 V C 0.229 176.305 176.094 -0.030 0.000 1.021 377 V CA -0.928 61.348 62.300 -0.040 0.000 0.848 377 V CB 1.277 33.062 31.823 -0.063 0.000 0.998 377 V HN 0.870 nan 8.190 nan 0.000 0.424 378 R N 3.496 124.007 120.500 0.019 0.000 3.267 378 R HA -0.197 4.143 4.340 0.000 0.000 0.254 378 R C 1.001 177.366 176.300 0.107 0.000 0.993 378 R CA 0.596 56.740 56.100 0.073 0.000 0.670 378 R CB -1.477 28.871 30.300 0.079 0.000 1.125 378 R HN 1.027 nan 8.270 nan 0.000 0.434 379 S N -3.104 112.647 115.700 0.086 0.000 3.017 379 S HA -0.199 4.271 4.470 0.000 0.000 0.283 379 S C 0.448 175.028 174.600 -0.034 0.000 1.304 379 S CA 1.418 59.659 58.200 0.068 0.000 1.224 379 S CB -0.568 62.738 63.200 0.178 0.000 1.480 379 S HN 0.351 nan 8.310 nan 0.000 0.698 380 V N 1.912 121.687 119.914 -0.231 0.000 2.407 380 V HA 0.333 4.453 4.120 0.000 0.000 0.278 380 V C 1.064 176.803 176.094 -0.592 0.000 1.037 380 V CA -0.735 61.205 62.300 -0.601 0.000 0.900 380 V CB 1.144 32.536 31.823 -0.717 0.000 0.983 380 V HN 0.643 nan 8.190 nan 0.000 0.459 381 C N 7.035 125.842 119.300 -0.822 0.000 2.651 381 C HA 0.338 4.798 4.460 0.000 0.000 0.410 381 C C 0.491 174.805 174.990 -1.127 0.000 1.372 381 C CA -0.265 58.045 59.018 -1.179 0.000 1.707 381 C CB -0.645 26.498 27.740 -0.995 0.000 2.501 381 C HN 0.681 nan 8.230 nan 0.000 0.598 382 V N 9.130 128.541 119.914 -0.839 0.000 2.322 382 V HA 0.242 4.362 4.120 0.000 0.000 0.258 382 V C 0.262 176.003 176.094 -0.588 0.000 1.074 382 V CA -0.265 61.639 62.300 -0.661 0.000 0.909 382 V CB -0.805 30.809 31.823 -0.348 0.000 1.090 382 V HN 0.783 nan 8.190 nan 0.000 0.486 383 F N 2.845 122.533 119.950 -0.436 0.000 2.628 383 F HA 0.304 4.831 4.527 -0.000 0.000 0.362 383 F C 1.300 177.000 175.800 -0.166 0.000 1.106 383 F CA 1.190 58.974 58.000 -0.360 0.000 1.333 383 F CB 0.079 38.716 39.000 -0.604 0.000 0.996 383 F HN 0.509 nan 8.300 nan 0.000 0.608 384 G N 0.047 108.931 108.800 0.139 0.000 2.605 384 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 384 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 384 G C 0.313 175.294 174.900 0.136 0.000 1.304 384 G CA -0.485 44.683 45.100 0.114 0.000 0.941 384 G HN 0.852 nan 8.290 nan 0.000 0.475 385 A N -0.237 122.660 122.820 0.127 0.000 2.042 385 A HA -0.009 4.311 4.320 0.000 0.000 0.222 385 A C 2.440 180.068 177.584 0.074 0.000 1.167 385 A CA 2.661 54.762 52.037 0.107 0.000 0.649 385 A CB -0.715 18.333 19.000 0.079 0.000 0.809 385 A HN 1.317 nan 8.150 nan 0.000 0.457 386 G N -0.749 108.091 108.800 0.066 0.000 2.484 386 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 386 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 386 G C 0.955 175.905 174.900 0.084 0.000 1.130 386 G CA 1.105 46.240 45.100 0.059 0.000 0.784 386 G HN 0.598 nan 8.290 nan 0.000 0.543 387 D N 0.164 120.631 120.400 0.111 0.000 2.194 387 D HA 0.004 4.644 4.640 0.000 0.000 0.204 387 D C 2.246 178.605 176.300 0.099 0.000 0.964 387 D CA -0.077 54.007 54.000 0.140 0.000 0.846 387 D CB 0.002 40.939 40.800 0.229 0.000 0.962 387 D HN 0.083 nan 8.370 nan 0.000 0.490 388 L N 0.872 122.129 121.223 0.056 0.000 2.030 388 L HA -0.320 4.020 4.340 0.000 0.000 0.222 388 L C 2.409 179.275 176.870 -0.007 0.000 1.082 388 L CA 1.631 56.477 54.840 0.011 0.000 0.785 388 L CB -1.268 40.800 42.059 0.016 0.000 0.895 388 L HN 0.038 nan 8.230 nan 0.000 0.439 389 S N -2.019 113.698 115.700 0.028 0.000 2.368 389 S HA -0.303 4.167 4.470 0.000 0.000 0.226 389 S C 1.800 176.425 174.600 0.043 0.000 1.044 389 S CA 1.893 60.106 58.200 0.022 0.000 1.062 389 S CB -0.571 62.664 63.200 0.058 0.000 0.931 389 S HN 0.520 nan 8.310 nan 0.000 0.440 390 W N 1.491 122.751 121.300 -0.066 0.000 2.408 390 W HA 0.017 4.677 4.660 -0.000 0.000 0.311 390 W C 2.564 178.978 176.519 -0.175 0.000 1.190 390 W CA 1.725 59.026 57.345 -0.073 0.000 1.321 390 W CB -0.623 28.833 29.460 -0.006 0.000 1.143 390 W HN 0.318 nan 8.180 nan 0.000 0.501 391 M N 0.060 119.682 119.600 0.037 0.000 2.088 391 M HA -0.310 4.170 4.480 0.000 0.000 0.256 391 M C 1.964 178.038 176.300 -0.377 0.000 1.071 391 M CA 2.071 57.174 55.300 -0.329 0.000 1.097 391 M CB -0.834 31.609 32.600 -0.263 0.000 1.315 391 M HN 0.113 nan 8.290 nan 0.000 0.406 392 L N -0.304 120.777 121.223 -0.237 0.000 2.349 392 L HA -0.196 4.144 4.340 0.000 0.000 0.220 392 L C 2.072 178.802 176.870 -0.234 0.000 1.130 392 L CA 1.000 55.714 54.840 -0.209 0.000 0.791 392 L CB -0.485 41.454 42.059 -0.200 0.000 0.918 392 L HN 0.375 nan 8.230 nan 0.000 0.444 393 R N -0.917 119.381 120.500 -0.337 0.000 2.317 393 R HA 0.055 4.395 4.340 0.000 0.000 0.208 393 R C 0.273 176.337 176.300 -0.393 0.000 0.914 393 R CA -0.094 55.794 56.100 -0.353 0.000 1.060 393 R CB 0.202 30.249 30.300 -0.422 0.000 1.015 393 R HN 0.322 nan 8.270 nan 0.000 0.498 394 Q N 0.198 119.757 119.800 -0.403 0.000 2.249 394 Q HA 0.049 4.389 4.340 0.000 0.000 0.226 394 Q C 0.923 176.909 176.000 -0.024 0.000 0.983 394 Q CA 0.107 55.753 55.803 -0.262 0.000 0.930 394 Q CB 0.789 29.358 28.738 -0.282 0.000 1.193 394 Q HN 0.484 nan 8.270 nan 0.000 0.508 395 H N -1.842 117.146 119.070 -0.138 0.000 2.539 395 H HA 0.203 4.759 4.556 -0.000 0.000 0.269 395 H C -0.138 175.093 175.328 -0.161 0.000 0.980 395 H CA -0.324 55.623 56.048 -0.169 0.000 1.152 395 H CB 0.269 29.915 29.762 -0.194 0.000 1.407 395 H HN 0.400 nan 8.280 nan 0.000 0.564 396 H N 1.071 120.213 119.070 0.119 0.000 2.836 396 H HA -0.014 4.542 4.556 -0.000 0.000 0.368 396 H C 1.202 176.523 175.328 -0.011 0.000 1.164 396 H CA 0.337 56.407 56.048 0.036 0.000 1.425 396 H CB 2.056 31.954 29.762 0.228 0.000 1.414 396 H HN 0.291 nan 8.280 nan 0.000 0.614 397 L N 0.564 121.872 121.223 0.141 0.000 2.127 397 L HA 0.032 4.372 4.340 0.000 0.000 0.203 397 L C 0.106 176.879 176.870 -0.161 0.000 1.080 397 L CA 1.133 55.986 54.840 0.022 0.000 0.768 397 L CB 0.090 42.269 42.059 0.200 0.000 0.924 397 L HN 0.274 nan 8.230 nan 0.000 0.444 398 F N -0.994 119.022 119.950 0.109 0.000 2.599 398 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 398 F C 0.068 175.980 175.800 0.186 0.000 1.076 398 F CA -1.013 57.050 58.000 0.105 0.000 0.937 398 F CB 1.469 40.483 39.000 0.023 0.000 1.282 398 F HN -0.289 nan 8.300 nan 0.000 0.460 399 A N 1.984 125.079 122.820 0.459 0.000 2.337 399 A HA 0.753 5.073 4.320 0.000 0.000 0.331 399 A C -1.190 176.733 177.584 0.564 0.000 1.137 399 A CA -0.577 51.740 52.037 0.468 0.000 0.807 399 A CB 1.465 20.676 19.000 0.352 0.000 1.250 399 A HN 0.732 nan 8.150 nan 0.000 0.468 400 N N 0.760 119.726 118.700 0.445 0.000 2.324 400 N HA 0.350 5.090 4.740 0.000 0.000 0.285 400 N C -1.342 174.114 175.510 -0.089 0.000 1.076 400 N CA -0.353 52.837 53.050 0.233 0.000 0.864 400 N CB 1.929 40.451 38.487 0.057 0.000 1.632 400 N HN 0.829 nan 8.380 nan 0.000 0.478 401 K N 1.132 121.261 120.400 -0.452 0.000 2.352 401 K HA 0.636 4.956 4.320 0.000 0.000 0.240 401 K C -1.162 175.273 176.600 -0.274 0.000 1.017 401 K CA -0.595 55.605 56.287 -0.146 0.000 0.851 401 K CB 1.646 34.082 32.500 -0.107 0.000 1.261 401 K HN 0.216 nan 8.250 nan 0.000 0.451 402 F N -0.417 119.595 119.950 0.105 0.000 2.598 402 F HA 0.425 4.952 4.527 0.000 0.000 0.327 402 F C -0.628 175.194 175.800 0.037 0.000 1.057 402 F CA -0.625 57.436 58.000 0.101 0.000 0.957 402 F CB 2.277 41.350 39.000 0.122 0.000 1.278 402 F HN 0.561 nan 8.300 nan 0.000 0.484 403 D N 1.560 122.084 120.400 0.207 0.000 2.764 403 D HA 0.205 4.845 4.640 0.000 0.000 0.227 403 D C 0.418 176.760 176.300 0.070 0.000 1.347 403 D CA -0.284 53.781 54.000 0.109 0.000 0.953 403 D CB 1.503 42.331 40.800 0.047 0.000 1.476 403 D HN 0.349 nan 8.370 nan 0.000 0.585 404 M N 1.186 120.813 119.600 0.044 0.000 2.260 404 M HA -0.122 4.358 4.480 0.000 0.000 0.261 404 M C 0.569 176.866 176.300 -0.006 0.000 1.066 404 M CA 1.244 56.543 55.300 -0.002 0.000 1.082 404 M CB -0.241 32.357 32.600 -0.004 0.000 1.388 404 M HN 0.348 nan 8.290 nan 0.000 0.419 405 D N -0.438 119.963 120.400 0.002 0.000 2.336 405 D HA 0.066 4.706 4.640 0.000 0.000 0.229 405 D C 1.627 177.932 176.300 0.009 0.000 1.061 405 D CA 0.382 54.380 54.000 -0.004 0.000 0.875 405 D CB 0.634 41.422 40.800 -0.021 0.000 0.904 405 D HN 0.177 nan 8.370 nan 0.000 0.525 406 V N -0.624 119.304 119.914 0.023 0.000 3.350 406 V HA 0.112 4.232 4.120 0.000 0.000 0.246 406 V C -0.078 176.055 176.094 0.064 0.000 1.363 406 V CA 0.037 62.352 62.300 0.026 0.000 1.162 406 V CB 1.557 33.379 31.823 -0.002 0.000 0.947 406 V HN -0.042 nan 8.190 nan 0.000 0.454 407 D N 0.059 120.512 120.400 0.087 0.000 2.492 407 D HA 0.113 4.753 4.640 0.000 0.000 0.229 407 D C -2.399 173.965 176.300 0.107 0.000 1.345 407 D CA -0.501 53.596 54.000 0.162 0.000 0.912 407 D CB 1.849 42.751 40.800 0.169 0.000 1.526 407 D HN 0.110 nan 8.370 nan 0.000 0.505 408 P HA -0.024 nan 4.420 nan 0.000 0.230 408 P C 1.349 178.426 177.300 -0.373 0.000 1.158 408 P CA 0.317 63.264 63.100 -0.255 0.000 0.769 408 P CB -0.019 31.439 31.700 -0.403 0.000 0.807 409 F N 0.688 120.628 119.950 -0.017 0.000 2.456 409 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 409 F C 2.650 178.440 175.800 -0.016 0.000 1.104 409 F CA 0.757 58.744 58.000 -0.022 0.000 1.435 409 F CB -1.246 37.748 39.000 -0.010 0.000 1.078 409 F HN -0.063 nan 8.300 nan 0.000 0.546 410 A N 0.699 123.628 122.820 0.182 0.000 1.898 410 A HA -0.105 4.215 4.320 0.000 0.000 0.216 410 A C 2.185 179.780 177.584 0.018 0.000 1.181 410 A CA 1.532 53.681 52.037 0.188 0.000 0.620 410 A CB -0.938 18.268 19.000 0.343 0.000 0.819 410 A HN 0.388 nan 8.150 nan 0.000 0.442 411 I N -0.782 119.697 120.570 -0.151 0.000 2.286 411 I HA -0.246 3.924 4.170 0.000 0.000 0.245 411 I C 2.727 178.551 176.117 -0.489 0.000 1.104 411 I CA 1.087 62.038 61.300 -0.583 0.000 1.397 411 I CB -0.578 37.065 38.000 -0.595 0.000 1.072 411 I HN 0.408 nan 8.210 nan 0.000 0.417 412 Q N 0.415 120.049 119.800 -0.277 0.000 1.993 412 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 412 Q C 2.602 178.542 176.000 -0.101 0.000 0.984 412 Q CA 2.059 57.748 55.803 -0.189 0.000 0.837 412 Q CB -0.388 28.247 28.738 -0.172 0.000 0.902 412 Q HN 0.555 nan 8.270 nan 0.000 0.423 413 C N 0.559 119.836 119.300 -0.038 0.000 2.413 413 C HA -0.153 4.307 4.460 0.000 0.000 0.276 413 C C 2.652 177.646 174.990 0.006 0.000 1.236 413 C CA 0.479 59.503 59.018 0.010 0.000 1.735 413 C CB -1.100 26.663 27.740 0.038 0.000 2.031 413 C HN 0.492 nan 8.230 nan 0.000 0.474 414 L N 1.509 122.700 121.223 -0.053 0.000 2.017 414 L HA -0.124 4.216 4.340 0.000 0.000 0.208 414 L C 2.241 179.150 176.870 0.065 0.000 1.073 414 L CA 2.271 57.101 54.840 -0.017 0.000 0.745 414 L CB -1.104 40.880 42.059 -0.124 0.000 0.894 414 L HN 0.279 nan 8.230 nan 0.000 0.432 415 D N -0.255 120.121 120.400 -0.041 0.000 2.137 415 D HA -0.259 4.381 4.640 0.000 0.000 0.189 415 D C 1.998 178.339 176.300 0.068 0.000 0.998 415 D CA 2.064 56.114 54.000 0.084 0.000 0.839 415 D CB -0.065 40.710 40.800 -0.043 0.000 0.962 415 D HN 0.577 nan 8.370 nan 0.000 0.446 416 E N -0.759 119.459 120.200 0.031 0.000 2.058 416 E HA -0.232 4.118 4.350 0.000 0.000 0.194 416 E C 2.290 178.912 176.600 0.036 0.000 0.997 416 E CA 0.962 57.377 56.400 0.025 0.000 0.801 416 E CB -0.386 29.328 29.700 0.024 0.000 0.746 416 E HN 0.522 nan 8.360 nan 0.000 0.450 417 H N 1.331 120.394 119.070 -0.012 0.000 2.289 417 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 417 H C 2.190 177.506 175.328 -0.020 0.000 1.091 417 H CA 1.538 57.577 56.048 -0.015 0.000 1.274 417 H CB -0.122 29.631 29.762 -0.015 0.000 1.364 417 H HN 0.135 nan 8.280 nan 0.000 0.490 418 L N 0.211 121.426 121.223 -0.013 0.000 2.046 418 L HA -0.181 4.159 4.340 0.000 0.000 0.208 418 L C 2.998 179.798 176.870 -0.116 0.000 1.077 418 L CA 1.404 56.196 54.840 -0.081 0.000 0.747 418 L CB -0.360 41.695 42.059 -0.007 0.000 0.896 418 L HN 0.179 nan 8.230 nan 0.000 0.432 419 R N 0.830 121.285 120.500 -0.075 0.000 2.073 419 R HA -0.140 4.200 4.340 0.000 0.000 0.234 419 R C 2.320 178.567 176.300 -0.090 0.000 1.134 419 R CA 1.607 57.663 56.100 -0.073 0.000 0.952 419 R CB -0.293 29.978 30.300 -0.049 0.000 0.850 419 R HN 0.208 nan 8.270 nan 0.000 0.433 420 R N 0.135 120.572 120.500 -0.105 0.000 2.070 420 R HA -0.055 4.285 4.340 0.000 0.000 0.233 420 R C 2.397 178.611 176.300 -0.143 0.000 1.137 420 R CA 1.788 57.824 56.100 -0.107 0.000 0.945 420 R CB -0.446 29.796 30.300 -0.098 0.000 0.845 420 R HN 0.160 nan 8.270 nan 0.000 0.430 421 K N 0.486 120.740 120.400 -0.243 0.000 2.152 421 K HA -0.107 4.213 4.320 0.000 0.000 0.206 421 K C 1.863 178.373 176.600 -0.150 0.000 1.048 421 K CA 1.383 57.521 56.287 -0.248 0.000 0.933 421 K CB -0.026 32.223 32.500 -0.419 0.000 0.721 421 K HN 0.237 nan 8.250 nan 0.000 0.447 422 A N 0.208 122.950 122.820 -0.130 0.000 2.123 422 A HA 0.051 4.371 4.320 0.000 0.000 0.214 422 A C 1.755 179.299 177.584 -0.066 0.000 1.152 422 A CA 0.567 52.550 52.037 -0.089 0.000 0.728 422 A CB -0.015 18.936 19.000 -0.082 0.000 0.814 422 A HN 0.243 nan 8.150 nan 0.000 0.464 423 L N -0.690 120.493 121.223 -0.066 0.000 2.463 423 L HA 0.105 4.445 4.340 0.000 0.000 0.219 423 L C 0.854 177.699 176.870 -0.043 0.000 1.088 423 L CA -0.105 54.707 54.840 -0.046 0.000 0.849 423 L CB -0.177 41.858 42.059 -0.041 0.000 1.012 423 L HN 0.380 nan 8.230 nan 0.000 0.468 424 E N 0.000 120.168 120.200 -0.053 0.000 2.725 424 E HA 0.000 4.350 4.350 0.000 0.000 0.291 424 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 424 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 424 E HN 0.000 nan 8.360 nan 0.000 0.440