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 3juk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKKCLFPAA GYGTRFLPIT KTIPKEMLPI VDKPLIQYAV EEAMEAGCEV DATA SEQUENCE MAIVTGRNKR SLEDYFDTSY XXXXXXXXTN KENALKSIRN IIEKCCFSYV DATA SEQUENCE RQKQMKGLGH AILTGEALIG NEPFAVILAD DLCISHDHPS VLKQMTSLYQ DATA SEQUENCE KYQCSIVAIE EVALEEVSKY GVIRGEWLEE GVYEIKDMVE KPNQEDAPSN DATA SEQUENCE LAVIGRYILT PDIFEILSET KPGKNNEIQI TDALRTQAKR KRIIAYQFKG DATA SEQUENCE KRYDCGSVEG YIEASNAYYK KRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 I N 5.862 126.417 120.570 -0.025 0.000 2.379 2 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 2 I C 0.732 176.826 176.117 -0.038 0.000 1.063 2 I CA -0.347 60.914 61.300 -0.065 0.000 1.351 2 I CB 0.782 38.692 38.000 -0.151 0.000 1.410 2 I HN 0.691 nan 8.210 nan 0.000 0.505 3 K N 5.270 125.656 120.400 -0.024 0.000 2.323 3 K HA 0.181 4.501 4.320 -0.000 0.000 0.197 3 K C 0.142 176.724 176.600 -0.031 0.000 1.043 3 K CA 0.665 56.937 56.287 -0.025 0.000 0.997 3 K CB 0.186 32.673 32.500 -0.022 0.000 0.807 3 K HN 0.488 nan 8.250 nan 0.000 0.497 4 K N 0.137 120.528 120.400 -0.015 0.000 2.207 4 K HA 0.305 4.625 4.320 -0.000 0.000 0.255 4 K C -0.906 175.699 176.600 0.009 0.000 0.941 4 K CA -0.512 55.767 56.287 -0.013 0.000 0.825 4 K CB 2.331 34.820 32.500 -0.018 0.000 1.119 4 K HN -0.123 nan 8.250 nan 0.000 0.430 5 C N 3.915 123.200 119.300 -0.025 0.000 2.396 5 C HA 0.501 4.961 4.460 -0.000 0.000 0.321 5 C C -1.002 173.860 174.990 -0.213 0.000 1.233 5 C CA -0.840 58.089 59.018 -0.149 0.000 1.440 5 C CB 0.258 27.838 27.740 -0.266 0.000 2.110 5 C HN 0.804 nan 8.230 nan 0.000 0.473 6 L N 5.744 126.856 121.223 -0.185 0.000 2.289 6 L HA 0.659 4.999 4.340 -0.000 0.000 0.285 6 L C -1.031 175.658 176.870 -0.302 0.000 1.049 6 L CA 0.245 55.031 54.840 -0.090 0.000 0.804 6 L CB 0.693 42.813 42.059 0.101 0.000 1.195 6 L HN 0.642 nan 8.230 nan 0.000 0.428 7 F N 5.949 125.925 119.950 0.043 0.000 2.359 7 F HA 0.461 4.988 4.527 -0.000 0.000 0.369 7 F C -2.049 173.799 175.800 0.079 0.000 1.084 7 F CA -2.229 55.810 58.000 0.065 0.000 1.096 7 F CB 0.697 39.733 39.000 0.061 0.000 1.335 7 F HN 0.400 nan 8.300 nan 0.000 0.457 8 P HA 0.227 nan 4.420 nan 0.000 0.267 8 P C -0.119 177.286 177.300 0.174 0.000 1.205 8 P CA 0.213 63.404 63.100 0.151 0.000 0.765 8 P CB 1.119 32.882 31.700 0.105 0.000 0.828 9 A N 3.182 126.096 122.820 0.157 0.000 2.515 9 A HA 0.513 4.833 4.320 -0.000 0.000 0.253 9 A C 0.985 178.641 177.584 0.120 0.000 0.863 9 A CA 0.325 52.452 52.037 0.149 0.000 1.124 9 A CB -0.324 18.787 19.000 0.185 0.000 1.214 9 A HN 0.418 nan 8.150 nan 0.000 0.470 10 A N -0.251 122.625 122.820 0.094 0.000 2.348 10 A HA 0.567 4.887 4.320 -0.000 0.000 0.224 10 A C 1.217 178.806 177.584 0.008 0.000 1.227 10 A CA 0.592 52.671 52.037 0.070 0.000 0.885 10 A CB -0.283 18.758 19.000 0.068 0.000 0.933 10 A HN 0.964 nan 8.150 nan 0.000 0.506 11 G N -1.815 106.988 108.800 0.005 0.000 2.606 11 G HA2 0.321 4.281 3.960 -0.000 0.000 0.252 11 G HA3 0.321 4.281 3.960 -0.000 0.000 0.252 11 G C 0.422 175.349 174.900 0.045 0.000 1.206 11 G CA -0.251 44.807 45.100 -0.069 0.000 0.861 11 G HN 0.187 nan 8.290 nan 0.000 0.561 12 Y N 0.562 120.902 120.300 0.067 0.000 2.263 12 Y HA 0.143 4.693 4.550 -0.000 0.000 0.292 12 Y C 2.484 178.429 175.900 0.076 0.000 1.130 12 Y CA 0.477 58.613 58.100 0.060 0.000 1.179 12 Y CB -0.575 37.913 38.460 0.047 0.000 0.998 12 Y HN 0.818 nan 8.280 nan 0.000 0.532 13 G N -0.097 108.857 108.800 0.257 0.000 2.272 13 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 13 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 13 G C 0.998 176.037 174.900 0.232 0.000 1.067 13 G CA 0.593 45.849 45.100 0.259 0.000 0.902 13 G HN 0.343 nan 8.290 nan 0.000 0.500 14 T N 0.229 114.885 114.554 0.171 0.000 2.721 14 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 14 T C 2.447 177.145 174.700 -0.004 0.000 1.038 14 T CA 1.919 64.069 62.100 0.083 0.000 1.145 14 T CB -0.163 68.749 68.868 0.073 0.000 0.858 14 T HN 0.929 nan 8.240 nan 0.000 0.459 15 R N 0.279 120.729 120.500 -0.084 0.000 2.285 15 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 15 R C 1.021 177.027 176.300 -0.490 0.000 1.068 15 R CA 1.142 57.055 56.100 -0.311 0.000 1.004 15 R CB -0.536 29.493 30.300 -0.452 0.000 0.873 15 R HN 0.358 nan 8.270 nan 0.000 0.467 16 F N 0.490 120.415 119.950 -0.041 0.000 2.639 16 F HA 0.292 4.819 4.527 -0.000 0.000 0.302 16 F C 0.123 175.895 175.800 -0.048 0.000 1.097 16 F CA -0.976 56.981 58.000 -0.072 0.000 1.294 16 F CB 0.402 39.325 39.000 -0.128 0.000 1.027 16 F HN -0.086 nan 8.300 nan 0.000 0.550 17 L N 2.810 124.075 121.223 0.070 0.000 2.461 17 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 17 L C -0.561 176.322 176.870 0.023 0.000 1.197 17 L CA -1.467 53.396 54.840 0.039 0.000 0.836 17 L CB 0.147 42.210 42.059 0.005 0.000 1.105 17 L HN -0.067 nan 8.230 nan 0.000 0.477 18 P HA -0.041 nan 4.420 nan 0.000 0.231 18 P C 1.734 179.047 177.300 0.022 0.000 1.168 18 P CA 0.478 63.586 63.100 0.013 0.000 0.779 18 P CB 0.412 32.115 31.700 0.004 0.000 0.844 19 I N 1.946 122.537 120.570 0.035 0.000 2.248 19 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 19 I C 1.716 177.846 176.117 0.022 0.000 1.107 19 I CA 2.020 63.335 61.300 0.026 0.000 1.373 19 I CB -0.645 37.370 38.000 0.026 0.000 1.055 19 I HN -0.010 nan 8.210 nan 0.000 0.418 20 T N -1.394 113.188 114.554 0.047 0.000 3.155 20 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 20 T C 1.572 176.297 174.700 0.040 0.000 1.160 20 T CA 0.916 63.045 62.100 0.049 0.000 1.075 20 T CB -0.683 68.246 68.868 0.103 0.000 0.921 20 T HN 0.600 nan 8.240 nan 0.000 0.533 21 K N 0.410 120.821 120.400 0.020 0.000 2.418 21 K HA 0.099 4.419 4.320 -0.000 0.000 0.195 21 K C 1.345 177.950 176.600 0.008 0.000 1.035 21 K CA 0.645 56.934 56.287 0.004 0.000 1.003 21 K CB 0.141 32.634 32.500 -0.012 0.000 0.793 21 K HN 0.214 nan 8.250 nan 0.000 0.494 22 T N 0.194 114.753 114.554 0.008 0.000 3.105 22 T HA 0.329 4.679 4.350 -0.000 0.000 0.257 22 T C 0.145 174.844 174.700 -0.001 0.000 0.949 22 T CA -0.248 61.853 62.100 0.003 0.000 0.959 22 T CB 0.460 69.326 68.868 -0.004 0.000 1.205 22 T HN 0.025 nan 8.240 nan 0.000 0.496 23 I N 4.703 125.268 120.570 -0.008 0.000 2.328 23 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 23 I C -2.398 173.706 176.117 -0.021 0.000 1.012 23 I CA -2.613 58.672 61.300 -0.026 0.000 1.195 23 I CB 1.710 39.681 38.000 -0.048 0.000 1.350 23 I HN -0.001 nan 8.210 nan 0.000 0.464 24 P HA -0.019 nan 4.420 nan 0.000 0.267 24 P C 0.191 177.466 177.300 -0.040 0.000 1.200 24 P CA -0.205 62.904 63.100 0.014 0.000 0.772 24 P CB 0.703 32.428 31.700 0.043 0.000 0.855 25 K N 1.892 122.265 120.400 -0.045 0.000 2.281 25 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 25 K C 1.015 177.519 176.600 -0.159 0.000 1.046 25 K CA 1.645 57.825 56.287 -0.178 0.000 0.938 25 K CB -0.373 32.038 32.500 -0.148 0.000 0.737 25 K HN 0.206 nan 8.250 nan 0.000 0.458 26 E N 0.141 120.316 120.200 -0.042 0.000 2.347 26 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 26 E C 1.513 178.097 176.600 -0.027 0.000 1.008 26 E CA 0.696 57.100 56.400 0.007 0.000 0.852 26 E CB 0.062 29.815 29.700 0.088 0.000 0.783 26 E HN 0.288 nan 8.360 nan 0.000 0.505 27 M N -0.058 119.495 119.600 -0.078 0.000 2.502 27 M HA 0.140 4.620 4.480 -0.000 0.000 0.243 27 M C 0.011 176.214 176.300 -0.160 0.000 1.130 27 M CA 0.175 55.385 55.300 -0.149 0.000 1.055 27 M CB -0.254 32.257 32.600 -0.149 0.000 1.457 27 M HN 0.037 nan 8.290 nan 0.000 0.488 28 L N 3.197 124.331 121.223 -0.148 0.000 2.499 28 L HA 0.066 4.406 4.340 -0.000 0.000 0.273 28 L C -1.794 175.082 176.870 0.010 0.000 1.195 28 L CA -1.148 53.621 54.840 -0.118 0.000 0.882 28 L CB -0.207 41.655 42.059 -0.327 0.000 1.133 28 L HN -0.020 nan 8.230 nan 0.000 0.483 29 P HA 0.077 nan 4.420 nan 0.000 0.277 29 P C 0.269 177.585 177.300 0.027 0.000 1.240 29 P CA -0.410 62.702 63.100 0.019 0.000 0.798 29 P CB 1.546 33.236 31.700 -0.016 0.000 0.979 30 I N 1.582 122.122 120.570 -0.051 0.000 3.578 30 I HA -0.013 4.157 4.170 -0.000 0.000 0.295 30 I C 1.597 177.632 176.117 -0.136 0.000 1.280 30 I CA 0.560 61.750 61.300 -0.183 0.000 1.347 30 I CB -0.247 37.627 38.000 -0.210 0.000 1.051 30 I HN 0.254 nan 8.210 nan 0.000 0.460 31 V N 0.040 119.920 119.914 -0.058 0.000 4.689 31 V HA -0.138 3.982 4.120 -0.000 0.000 0.158 31 V C -0.138 175.981 176.094 0.041 0.000 1.405 31 V CA 0.946 63.274 62.300 0.046 0.000 0.791 31 V CB 0.054 32.047 31.823 0.283 0.000 0.887 31 V HN 0.357 nan 8.190 nan 0.000 0.618 32 D N -0.738 119.669 120.400 0.011 0.000 2.516 32 D HA 0.255 4.894 4.640 -0.000 0.000 0.241 32 D C 0.129 176.401 176.300 -0.048 0.000 1.246 32 D CA -0.009 53.995 54.000 0.007 0.000 0.808 32 D CB 0.551 41.391 40.800 0.065 0.000 1.147 32 D HN 0.445 nan 8.370 nan 0.000 0.527 33 K N 1.425 121.773 120.400 -0.087 0.000 2.507 33 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 33 K C -2.985 173.567 176.600 -0.079 0.000 0.943 33 K CA -2.119 54.097 56.287 -0.118 0.000 0.794 33 K CB 2.423 34.793 32.500 -0.216 0.000 1.188 33 K HN -0.205 nan 8.250 nan 0.000 0.428 34 P HA -0.035 nan 4.420 nan 0.000 0.272 34 P C 0.830 178.153 177.300 0.038 0.000 1.223 34 P CA -0.553 62.458 63.100 -0.148 0.000 0.784 34 P CB 0.747 32.203 31.700 -0.407 0.000 0.923 35 L N 2.595 123.866 121.223 0.081 0.000 2.021 35 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 35 L C 2.447 179.443 176.870 0.209 0.000 1.074 35 L CA 1.776 56.715 54.840 0.165 0.000 0.760 35 L CB -1.801 40.313 42.059 0.093 0.000 0.889 35 L HN 0.393 nan 8.230 nan 0.000 0.433 36 I N -0.266 120.391 120.570 0.145 0.000 2.335 36 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 36 I C 2.673 178.943 176.117 0.255 0.000 1.129 36 I CA 1.372 62.792 61.300 0.200 0.000 1.402 36 I CB -0.311 37.823 38.000 0.223 0.000 1.069 36 I HN 0.419 nan 8.210 nan 0.000 0.424 37 Q N -0.867 119.073 119.800 0.233 0.000 2.084 37 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 37 Q C 2.197 178.269 176.000 0.120 0.000 0.978 37 Q CA 1.845 57.787 55.803 0.232 0.000 0.844 37 Q CB -0.342 28.464 28.738 0.112 0.000 0.898 37 Q HN 0.577 nan 8.270 nan 0.000 0.426 38 Y N 0.043 120.405 120.300 0.104 0.000 2.224 38 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 38 Y C 2.384 178.345 175.900 0.102 0.000 1.146 38 Y CA 1.290 59.439 58.100 0.081 0.000 1.182 38 Y CB -0.509 37.983 38.460 0.053 0.000 0.983 38 Y HN 0.309 nan 8.280 nan 0.000 0.524 39 A N -0.483 122.519 122.820 0.304 0.000 1.858 39 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 39 A C 2.407 180.176 177.584 0.309 0.000 1.190 39 A CA 1.999 54.226 52.037 0.316 0.000 0.617 39 A CB -1.243 18.005 19.000 0.413 0.000 0.827 39 A HN 0.218 nan 8.150 nan 0.000 0.443 40 V N 0.394 120.396 119.914 0.146 0.000 2.287 40 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 40 V C 2.413 178.561 176.094 0.089 0.000 1.053 40 V CA 2.392 64.707 62.300 0.024 0.000 1.027 40 V CB -1.000 30.746 31.823 -0.128 0.000 0.646 40 V HN 0.656 nan 8.190 nan 0.000 0.447 41 E N -0.203 120.057 120.200 0.099 0.000 2.110 41 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 41 E C 2.261 178.905 176.600 0.073 0.000 0.988 41 E CA 1.402 57.847 56.400 0.075 0.000 0.804 41 E CB -0.150 29.584 29.700 0.057 0.000 0.745 41 E HN 0.718 nan 8.360 nan 0.000 0.458 42 E N 0.768 121.028 120.200 0.100 0.000 2.072 42 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 42 E C 2.079 178.718 176.600 0.065 0.000 0.985 42 E CA 0.941 57.384 56.400 0.071 0.000 0.801 42 E CB -0.050 29.698 29.700 0.080 0.000 0.750 42 E HN 0.217 nan 8.360 nan 0.000 0.452 43 A N 0.971 123.859 122.820 0.112 0.000 1.902 43 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 43 A C 2.210 179.821 177.584 0.045 0.000 1.181 43 A CA 1.643 53.734 52.037 0.091 0.000 0.623 43 A CB -0.505 18.627 19.000 0.220 0.000 0.818 43 A HN 0.301 nan 8.150 nan 0.000 0.443 44 M N -1.129 118.496 119.600 0.042 0.000 2.080 44 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 44 M C 2.222 178.531 176.300 0.016 0.000 1.068 44 M CA 2.083 57.392 55.300 0.015 0.000 1.109 44 M CB -0.454 32.156 32.600 0.016 0.000 1.342 44 M HN 0.646 nan 8.290 nan 0.000 0.405 45 E N 0.525 120.739 120.200 0.022 0.000 2.204 45 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 45 E C 1.715 178.323 176.600 0.014 0.000 0.990 45 E CA 1.161 57.572 56.400 0.019 0.000 0.821 45 E CB 0.059 29.770 29.700 0.018 0.000 0.750 45 E HN 0.493 nan 8.360 nan 0.000 0.477 46 A N -0.188 122.638 122.820 0.010 0.000 2.167 46 A HA 0.194 4.514 4.320 -0.000 0.000 0.214 46 A C 1.789 179.370 177.584 -0.004 0.000 1.151 46 A CA 1.061 53.098 52.037 0.000 0.000 0.735 46 A CB -0.247 18.747 19.000 -0.011 0.000 0.802 46 A HN 0.499 nan 8.150 nan 0.000 0.467 47 G N -2.404 106.395 108.800 -0.002 0.000 2.184 47 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 47 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 47 G C 0.216 175.106 174.900 -0.016 0.000 0.995 47 G CA -0.141 44.955 45.100 -0.007 0.000 0.651 47 G HN 0.573 nan 8.290 nan 0.000 0.511 48 C N 0.927 120.215 119.300 -0.019 0.000 2.644 48 C HA 0.521 4.981 4.460 -0.000 0.000 0.417 48 C C 1.581 176.544 174.990 -0.046 0.000 1.304 48 C CA 0.395 59.395 59.018 -0.030 0.000 2.035 48 C CB 0.815 28.543 27.740 -0.020 0.000 2.673 48 C HN 0.574 nan 8.230 nan 0.000 0.602 49 E N 0.202 120.364 120.200 -0.064 0.000 2.508 49 E HA 0.131 4.481 4.350 -0.000 0.000 0.217 49 E C -0.601 175.910 176.600 -0.147 0.000 0.896 49 E CA 0.259 56.605 56.400 -0.089 0.000 1.118 49 E CB 0.790 30.453 29.700 -0.061 0.000 1.133 49 E HN 0.488 nan 8.360 nan 0.000 0.526 50 V N 2.923 122.753 119.914 -0.139 0.000 2.409 50 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 50 V C -0.320 175.656 176.094 -0.196 0.000 1.020 50 V CA -0.482 61.706 62.300 -0.187 0.000 0.848 50 V CB 1.594 33.345 31.823 -0.120 0.000 0.990 50 V HN 0.176 nan 8.190 nan 0.000 0.430 51 M N 4.613 123.979 119.600 -0.390 0.000 2.103 51 M HA 0.497 4.977 4.480 -0.000 0.000 0.350 51 M C 0.092 176.266 176.300 -0.210 0.000 1.100 51 M CA -0.437 54.696 55.300 -0.277 0.000 1.042 51 M CB 1.011 33.071 32.600 -0.899 0.000 1.368 51 M HN 0.649 nan 8.290 nan 0.000 0.404 52 A N 5.597 128.415 122.820 -0.003 0.000 2.310 52 A HA 0.688 5.007 4.320 -0.000 0.000 0.300 52 A C -0.042 177.587 177.584 0.076 0.000 1.269 52 A CA -0.391 51.617 52.037 -0.048 0.000 0.909 52 A CB 0.056 19.020 19.000 -0.060 0.000 1.144 52 A HN 0.841 nan 8.150 nan 0.000 0.540 53 I N 3.248 123.791 120.570 -0.045 0.000 2.354 53 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 53 I C -0.499 175.703 176.117 0.141 0.000 0.989 53 I CA -0.773 60.587 61.300 0.100 0.000 1.188 53 I CB 1.934 39.984 38.000 0.083 0.000 1.342 53 I HN 0.272 nan 8.210 nan 0.000 0.457 54 V N 5.321 125.333 119.914 0.164 0.000 2.364 54 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 54 V C 0.527 176.721 176.094 0.167 0.000 1.036 54 V CA -0.419 61.963 62.300 0.137 0.000 0.880 54 V CB 1.176 33.054 31.823 0.092 0.000 0.991 54 V HN 0.878 nan 8.190 nan 0.000 0.460 55 T N 2.327 116.986 114.554 0.175 0.000 2.944 55 T HA 0.860 5.210 4.350 -0.000 0.000 0.284 55 T C 0.360 175.131 174.700 0.118 0.000 1.010 55 T CA -0.017 62.180 62.100 0.161 0.000 1.025 55 T CB 2.171 71.142 68.868 0.171 0.000 1.079 55 T HN 0.758 nan 8.240 nan 0.000 0.516 56 G N -0.241 108.625 108.800 0.110 0.000 3.264 56 G HA2 0.371 4.331 3.960 -0.000 0.000 0.168 56 G HA3 0.371 4.331 3.960 -0.000 0.000 0.168 56 G C 0.538 175.495 174.900 0.095 0.000 1.145 56 G CA -0.913 44.251 45.100 0.106 0.000 0.855 56 G HN 0.638 nan 8.290 nan 0.000 0.629 57 R N -0.040 120.524 120.500 0.106 0.000 2.237 57 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 57 R C 0.737 177.071 176.300 0.057 0.000 1.080 57 R CA 0.780 56.927 56.100 0.078 0.000 0.995 57 R CB -0.136 30.214 30.300 0.083 0.000 0.875 57 R HN 0.404 nan 8.270 nan 0.000 0.462 58 N N 1.174 119.914 118.700 0.067 0.000 2.376 58 N HA 0.006 4.746 4.740 -0.000 0.000 0.249 58 N C 0.938 176.472 175.510 0.038 0.000 1.140 58 N CA -0.239 52.838 53.050 0.046 0.000 0.870 58 N CB 0.542 39.060 38.487 0.052 0.000 1.124 58 N HN 0.237 nan 8.380 nan 0.000 0.505 59 K N 1.202 121.621 120.400 0.032 0.000 2.032 59 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 59 K C 1.608 178.191 176.600 -0.029 0.000 1.048 59 K CA 0.834 57.128 56.287 0.012 0.000 0.927 59 K CB -0.168 32.323 32.500 -0.016 0.000 0.712 59 K HN 0.123 nan 8.250 nan 0.000 0.441 60 R N 0.955 121.433 120.500 -0.037 0.000 2.159 60 R HA -0.166 4.174 4.340 -0.000 0.000 0.252 60 R C 2.638 178.914 176.300 -0.040 0.000 1.144 60 R CA 2.276 58.347 56.100 -0.048 0.000 0.961 60 R CB -0.552 29.728 30.300 -0.034 0.000 0.877 60 R HN 0.309 nan 8.270 nan 0.000 0.444 61 S N 0.755 116.440 115.700 -0.025 0.000 2.356 61 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 61 S C 1.958 176.543 174.600 -0.025 0.000 1.032 61 S CA 0.977 59.159 58.200 -0.031 0.000 1.005 61 S CB -0.151 63.025 63.200 -0.041 0.000 0.867 61 S HN 0.202 nan 8.310 nan 0.000 0.449 62 L N 1.248 122.477 121.223 0.011 0.000 1.994 62 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 62 L C 2.633 179.572 176.870 0.116 0.000 1.071 62 L CA 1.375 56.270 54.840 0.092 0.000 0.745 62 L CB -0.479 41.701 42.059 0.201 0.000 0.892 62 L HN 0.353 nan 8.230 nan 0.000 0.431 63 E N -0.208 119.991 120.200 -0.001 0.000 2.051 63 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 63 E C 1.768 178.321 176.600 -0.078 0.000 0.991 63 E CA 1.403 57.725 56.400 -0.130 0.000 0.799 63 E CB -0.115 29.365 29.700 -0.367 0.000 0.748 63 E HN 0.470 nan 8.360 nan 0.000 0.449 64 D N 0.047 120.401 120.400 -0.077 0.000 2.144 64 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 64 D C 1.713 177.941 176.300 -0.119 0.000 0.984 64 D CA 0.820 54.773 54.000 -0.079 0.000 0.834 64 D CB -0.324 40.444 40.800 -0.055 0.000 0.955 64 D HN 0.175 nan 8.370 nan 0.000 0.465 65 Y N 0.237 120.368 120.300 -0.281 0.000 2.165 65 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 65 Y C 1.586 177.131 175.900 -0.592 0.000 1.155 65 Y CA 1.361 59.179 58.100 -0.470 0.000 1.164 65 Y CB -0.451 37.600 38.460 -0.682 0.000 0.978 65 Y HN -0.095 nan 8.280 nan 0.000 0.513 66 F N -0.226 119.539 119.950 -0.307 0.000 2.692 66 F HA 0.107 4.634 4.527 -0.000 0.000 0.303 66 F C 0.612 176.151 175.800 -0.435 0.000 1.114 66 F CA -0.189 57.461 58.000 -0.583 0.000 1.361 66 F CB 0.012 38.294 39.000 -1.198 0.000 1.063 66 F HN -0.069 nan 8.300 nan 0.000 0.550 67 D N 0.153 120.450 120.400 -0.171 0.000 2.326 67 D HA 0.143 4.783 4.640 -0.000 0.000 0.251 67 D C -0.020 176.222 176.300 -0.097 0.000 1.023 67 D CA -0.325 53.620 54.000 -0.090 0.000 0.966 67 D CB 1.379 42.139 40.800 -0.066 0.000 1.156 67 D HN -0.055 nan 8.370 nan 0.000 0.494 68 T N -0.608 113.917 114.554 -0.047 0.000 2.888 68 T HA 0.392 4.742 4.350 -0.000 0.000 0.301 68 T C 0.615 175.294 174.700 -0.035 0.000 1.001 68 T CA -0.308 61.770 62.100 -0.037 0.000 1.147 68 T CB 0.915 69.772 68.868 -0.018 0.000 0.931 68 T HN 0.196 nan 8.240 nan 0.000 0.541 69 S N 1.433 117.123 115.700 -0.018 0.000 2.490 69 S HA 0.223 4.693 4.470 -0.000 0.000 0.280 69 S C -0.810 173.843 174.600 0.088 0.000 1.048 69 S CA -0.459 57.748 58.200 0.013 0.000 1.263 69 S CB 0.120 63.315 63.200 -0.007 0.000 1.053 69 S HN 0.839 nan 8.310 nan 0.000 0.538 80 N N 2.317 121.024 118.700 0.011 0.000 2.272 80 N HA 0.291 5.031 4.740 -0.000 0.000 0.195 80 N C 1.623 177.122 175.510 -0.019 0.000 1.048 80 N CA 0.591 53.641 53.050 0.000 0.000 0.912 80 N CB -0.024 38.463 38.487 0.001 0.000 1.096 80 N HN 0.168 nan 8.380 nan 0.000 0.471 81 K N 0.742 121.119 120.400 -0.037 0.000 2.031 81 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 81 K C 1.738 178.296 176.600 -0.070 0.000 1.049 81 K CA 0.738 56.960 56.287 -0.109 0.000 0.939 81 K CB -0.200 32.178 32.500 -0.204 0.000 0.717 81 K HN 0.258 nan 8.250 nan 0.000 0.438 82 E N 1.601 121.804 120.200 0.004 0.000 2.090 82 E HA -0.322 4.028 4.350 -0.000 0.000 0.242 82 E C 1.570 178.189 176.600 0.032 0.000 0.988 82 E CA 2.241 58.671 56.400 0.051 0.000 0.921 82 E CB -0.271 29.464 29.700 0.058 0.000 0.848 82 E HN 0.275 nan 8.360 nan 0.000 0.553 83 N N -0.486 118.231 118.700 0.029 0.000 2.182 83 N HA -0.276 4.463 4.740 -0.000 0.000 0.192 83 N C 1.593 177.116 175.510 0.023 0.000 1.007 83 N CA 0.796 53.864 53.050 0.029 0.000 0.873 83 N CB -0.226 38.278 38.487 0.029 0.000 0.998 83 N HN 0.331 nan 8.380 nan 0.000 0.436 84 A N 0.017 122.842 122.820 0.008 0.000 2.119 84 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 84 A C 1.879 179.453 177.584 -0.015 0.000 1.152 84 A CA 0.641 52.679 52.037 0.001 0.000 0.708 84 A CB 0.026 19.021 19.000 -0.008 0.000 0.805 84 A HN 0.190 nan 8.150 nan 0.000 0.460 85 L N -0.729 120.482 121.223 -0.019 0.000 2.515 85 L HA 0.007 4.347 4.340 -0.000 0.000 0.223 85 L C 2.326 179.217 176.870 0.035 0.000 1.079 85 L CA 0.650 55.480 54.840 -0.016 0.000 0.857 85 L CB -0.106 41.915 42.059 -0.064 0.000 1.050 85 L HN 0.422 nan 8.230 nan 0.000 0.476 86 K N -0.327 120.100 120.400 0.047 0.000 2.059 86 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 86 K C 2.148 178.775 176.600 0.045 0.000 1.050 86 K CA 1.990 58.309 56.287 0.053 0.000 0.927 86 K CB -0.707 31.821 32.500 0.047 0.000 0.714 86 K HN 0.064 nan 8.250 nan 0.000 0.447 87 S N 0.901 116.623 115.700 0.035 0.000 2.348 87 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 87 S C 1.971 176.600 174.600 0.048 0.000 1.033 87 S CA 1.100 59.322 58.200 0.037 0.000 1.010 87 S CB -0.321 62.892 63.200 0.021 0.000 0.891 87 S HN 0.396 nan 8.310 nan 0.000 0.442 88 I N 1.630 122.220 120.570 0.033 0.000 2.264 88 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 88 I C 2.305 178.436 176.117 0.022 0.000 1.111 88 I CA 1.520 62.834 61.300 0.023 0.000 1.382 88 I CB -0.361 37.586 38.000 -0.088 0.000 1.060 88 I HN 0.193 nan 8.210 nan 0.000 0.418 89 R N 0.157 120.672 120.500 0.026 0.000 2.075 89 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 89 R C 2.359 178.690 176.300 0.053 0.000 1.126 89 R CA 1.661 57.785 56.100 0.040 0.000 0.963 89 R CB -0.676 29.663 30.300 0.066 0.000 0.858 89 R HN 0.568 nan 8.270 nan 0.000 0.435 90 N N 0.892 119.625 118.700 0.055 0.000 2.104 90 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 90 N C 1.786 177.340 175.510 0.073 0.000 1.024 90 N CA 1.295 54.378 53.050 0.055 0.000 0.853 90 N CB -0.004 38.512 38.487 0.049 0.000 1.008 90 N HN 0.147 nan 8.380 nan 0.000 0.424 91 I N 1.179 121.808 120.570 0.098 0.000 2.127 91 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 91 I C 2.248 178.491 176.117 0.211 0.000 1.075 91 I CA 1.169 62.559 61.300 0.150 0.000 1.334 91 I CB -0.272 37.860 38.000 0.219 0.000 1.040 91 I HN 0.193 nan 8.210 nan 0.000 0.405 92 I N 0.795 121.480 120.570 0.193 0.000 2.454 92 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 92 I C 2.520 178.723 176.117 0.144 0.000 1.156 92 I CA 1.373 62.790 61.300 0.194 0.000 1.433 92 I CB -0.360 37.683 38.000 0.071 0.000 1.082 92 I HN 0.419 nan 8.210 nan 0.000 0.432 93 E N 0.888 121.145 120.200 0.095 0.000 2.318 93 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 93 E C 1.793 178.427 176.600 0.057 0.000 0.998 93 E CA 0.413 56.852 56.400 0.065 0.000 0.859 93 E CB 0.033 29.757 29.700 0.040 0.000 0.812 93 E HN 0.410 nan 8.360 nan 0.000 0.492 94 K N 0.057 120.492 120.400 0.059 0.000 2.276 94 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 94 K C 0.455 177.059 176.600 0.007 0.000 1.052 94 K CA 0.251 56.557 56.287 0.030 0.000 0.984 94 K CB 0.520 33.034 32.500 0.023 0.000 0.836 94 K HN 0.080 nan 8.250 nan 0.000 0.490 95 C N 0.212 119.518 119.300 0.010 0.000 2.351 95 C HA 0.393 4.853 4.460 -0.000 0.000 0.359 95 C C 0.486 175.422 174.990 -0.090 0.000 1.193 95 C CA -1.558 57.390 59.018 -0.116 0.000 2.270 95 C CB 0.960 28.502 27.740 -0.330 0.000 2.369 95 C HN 0.459 nan 8.230 nan 0.000 0.553 96 C N 2.612 121.784 119.300 -0.215 0.000 2.281 96 C HA 0.713 5.173 4.460 -0.000 0.000 0.323 96 C C -0.752 174.057 174.990 -0.302 0.000 1.270 96 C CA -0.566 58.380 59.018 -0.120 0.000 1.559 96 C CB -1.771 25.921 27.740 -0.081 0.000 2.239 96 C HN 0.722 nan 8.230 nan 0.000 0.488 97 F N 4.643 124.527 119.950 -0.109 0.000 2.404 97 F HA 0.567 5.094 4.527 -0.000 0.000 0.339 97 F C 0.918 176.558 175.800 -0.267 0.000 1.105 97 F CA 0.165 58.018 58.000 -0.245 0.000 1.087 97 F CB 1.716 40.590 39.000 -0.210 0.000 1.143 97 F HN 0.704 nan 8.300 nan 0.000 0.491 98 S N 2.355 117.869 115.700 -0.310 0.000 2.568 98 S HA 0.820 5.290 4.470 -0.000 0.000 0.293 98 S C -1.598 172.721 174.600 -0.469 0.000 1.089 98 S CA -0.721 57.350 58.200 -0.215 0.000 0.945 98 S CB 1.623 64.758 63.200 -0.108 0.000 1.077 98 S HN 0.438 nan 8.310 nan 0.000 0.485 99 Y N -0.416 119.927 120.300 0.072 0.000 2.524 99 Y HA 0.707 5.257 4.550 -0.000 0.000 0.347 99 Y C -0.517 175.405 175.900 0.037 0.000 1.005 99 Y CA -1.061 57.081 58.100 0.070 0.000 1.025 99 Y CB 2.344 40.852 38.460 0.081 0.000 1.275 99 Y HN 0.720 nan 8.280 nan 0.000 0.460 100 V N 0.281 120.305 119.914 0.183 0.000 2.971 100 V HA 0.600 4.720 4.120 -0.000 0.000 0.309 100 V C -0.880 175.278 176.094 0.107 0.000 1.130 100 V CA -1.365 60.993 62.300 0.097 0.000 0.964 100 V CB 2.100 33.939 31.823 0.026 0.000 1.029 100 V HN 0.779 nan 8.190 nan 0.000 0.427 101 R N 2.017 122.564 120.500 0.079 0.000 2.255 101 R HA 0.375 4.715 4.340 -0.000 0.000 0.326 101 R C -0.144 176.199 176.300 0.072 0.000 0.986 101 R CA -0.439 55.710 56.100 0.080 0.000 0.847 101 R CB 1.209 31.550 30.300 0.068 0.000 1.111 101 R HN 0.935 nan 8.270 nan 0.000 0.452 102 Q N 4.571 124.422 119.800 0.084 0.000 2.324 102 Q HA 0.018 4.358 4.340 -0.000 0.000 0.257 102 Q C 0.198 176.271 176.000 0.123 0.000 1.080 102 Q CA 0.143 56.011 55.803 0.108 0.000 0.907 102 Q CB 0.871 29.680 28.738 0.119 0.000 1.274 102 Q HN 0.590 nan 8.270 nan 0.000 0.434 103 K N 2.470 122.948 120.400 0.130 0.000 2.160 103 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 103 K C 0.126 176.779 176.600 0.088 0.000 1.047 103 K CA 1.381 57.727 56.287 0.100 0.000 0.930 103 K CB 0.127 32.681 32.500 0.089 0.000 0.720 103 K HN 0.658 nan 8.250 nan 0.000 0.450 104 Q N -0.562 119.291 119.800 0.088 0.000 2.377 104 Q HA 0.253 4.593 4.340 -0.000 0.000 0.279 104 Q C -1.063 174.933 176.000 -0.007 0.000 1.049 104 Q CA -0.649 55.175 55.803 0.035 0.000 0.825 104 Q CB 1.830 30.559 28.738 -0.015 0.000 1.401 104 Q HN -0.059 nan 8.270 nan 0.000 0.404 105 M N 2.711 122.286 119.600 -0.041 0.000 2.869 105 M HA 0.075 4.555 4.480 -0.000 0.000 0.299 105 M C -0.496 175.721 176.300 -0.138 0.000 1.508 105 M CA 0.891 56.086 55.300 -0.175 0.000 1.551 105 M CB -0.700 31.570 32.600 -0.550 0.000 1.384 105 M HN 0.604 nan 8.290 nan 0.000 0.491 106 K N 2.151 122.476 120.400 -0.124 0.000 2.387 106 K HA 0.415 4.735 4.320 -0.000 0.000 0.203 106 K C 0.425 176.999 176.600 -0.043 0.000 1.030 106 K CA 0.114 56.306 56.287 -0.158 0.000 1.099 106 K CB 0.580 32.808 32.500 -0.453 0.000 0.863 106 K HN 0.911 nan 8.250 nan 0.000 0.529 107 G N 0.892 109.687 108.800 -0.008 0.000 2.539 107 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 107 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 107 G C -0.118 174.817 174.900 0.059 0.000 1.258 107 G CA -0.751 44.362 45.100 0.021 0.000 0.846 107 G HN 0.027 nan 8.290 nan 0.000 0.647 108 L N 1.663 122.909 121.223 0.039 0.000 2.081 108 L HA 0.116 4.456 4.340 -0.000 0.000 0.212 108 L C 2.656 179.540 176.870 0.025 0.000 1.080 108 L CA 3.724 58.584 54.840 0.034 0.000 0.754 108 L CB -0.953 41.125 42.059 0.032 0.000 0.893 108 L HN 1.329 nan 8.230 nan 0.000 0.433 109 G N -1.712 107.108 108.800 0.032 0.000 2.418 109 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 109 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 109 G C 1.702 176.643 174.900 0.068 0.000 1.158 109 G CA 0.832 45.949 45.100 0.028 0.000 0.771 109 G HN 0.652 nan 8.290 nan 0.000 0.545 110 H N 1.083 120.161 119.070 0.012 0.000 2.462 110 H HA 0.185 4.741 4.556 -0.000 0.000 0.292 110 H C 2.601 177.945 175.328 0.026 0.000 1.049 110 H CA 1.123 57.184 56.048 0.021 0.000 1.334 110 H CB 0.029 29.796 29.762 0.009 0.000 1.404 110 H HN 0.300 nan 8.280 nan 0.000 0.544 111 A N 1.158 123.999 122.820 0.035 0.000 1.898 111 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 111 A C 2.622 180.193 177.584 -0.022 0.000 1.181 111 A CA 1.077 53.116 52.037 0.003 0.000 0.620 111 A CB -0.610 18.421 19.000 0.051 0.000 0.819 111 A HN 0.413 nan 8.150 nan 0.000 0.442 112 I N -0.379 120.199 120.570 0.013 0.000 2.439 112 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 112 I C 2.398 178.599 176.117 0.141 0.000 1.139 112 I CA 0.632 61.980 61.300 0.079 0.000 1.438 112 I CB -0.128 37.907 38.000 0.059 0.000 1.085 112 I HN 0.345 nan 8.210 nan 0.000 0.427 113 L N 0.486 121.741 121.223 0.053 0.000 2.093 113 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 113 L C 2.419 179.209 176.870 -0.133 0.000 1.085 113 L CA 1.862 56.735 54.840 0.055 0.000 0.755 113 L CB -0.609 41.443 42.059 -0.013 0.000 0.904 113 L HN 0.251 nan 8.230 nan 0.000 0.435 114 T N -0.251 114.149 114.554 -0.257 0.000 2.788 114 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 114 T C 1.561 176.164 174.700 -0.163 0.000 1.044 114 T CA 1.150 63.102 62.100 -0.247 0.000 1.139 114 T CB -0.526 68.193 68.868 -0.249 0.000 0.867 114 T HN 0.588 nan 8.240 nan 0.000 0.454 115 G N 0.732 109.467 108.800 -0.107 0.000 2.708 115 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.210 115 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.210 115 G C 1.193 175.942 174.900 -0.251 0.000 1.141 115 G CA 0.429 45.465 45.100 -0.108 0.000 0.788 115 G HN 0.566 nan 8.290 nan 0.000 0.531 116 E N 0.478 120.421 120.200 -0.429 0.000 2.110 116 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 116 E C 2.646 178.908 176.600 -0.565 0.000 0.988 116 E CA 0.827 56.664 56.400 -0.938 0.000 0.804 116 E CB -0.168 28.784 29.700 -1.247 0.000 0.745 116 E HN 0.359 nan 8.360 nan 0.000 0.458 117 A N 0.452 123.065 122.820 -0.345 0.000 2.125 117 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 117 A C 1.885 179.355 177.584 -0.191 0.000 1.156 117 A CA 0.837 52.737 52.037 -0.230 0.000 0.671 117 A CB -0.234 18.677 19.000 -0.149 0.000 0.794 117 A HN 0.310 nan 8.150 nan 0.000 0.459 118 L N -1.120 119.978 121.223 -0.207 0.000 2.664 118 L HA 0.161 4.501 4.340 -0.000 0.000 0.233 118 L C 1.458 178.210 176.870 -0.197 0.000 1.113 118 L CA -0.175 54.568 54.840 -0.163 0.000 0.896 118 L CB 0.139 42.121 42.059 -0.128 0.000 1.163 118 L HN 0.247 nan 8.230 nan 0.000 0.497 119 I N -0.617 119.783 120.570 -0.282 0.000 3.136 119 I HA 0.333 4.503 4.170 -0.000 0.000 0.262 119 I C 1.368 177.371 176.117 -0.191 0.000 1.132 119 I CA 1.084 62.210 61.300 -0.290 0.000 1.450 119 I CB -1.005 36.685 38.000 -0.517 0.000 1.315 119 I HN 0.216 nan 8.210 nan 0.000 0.460 120 G N 1.938 110.597 108.800 -0.235 0.000 2.725 120 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 120 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 120 G C -0.074 174.833 174.900 0.011 0.000 1.357 120 G CA 0.020 45.042 45.100 -0.131 0.000 0.866 120 G HN 0.394 nan 8.290 nan 0.000 0.548 121 N N 1.987 120.705 118.700 0.031 0.000 2.971 121 N HA 0.387 5.127 4.740 -0.000 0.000 0.294 121 N C 0.116 175.683 175.510 0.095 0.000 1.210 121 N CA 0.862 53.968 53.050 0.093 0.000 1.157 121 N CB -0.509 38.013 38.487 0.059 0.000 1.450 121 N HN 0.783 nan 8.380 nan 0.000 0.527 122 E N 0.194 120.475 120.200 0.134 0.000 2.390 122 E HA 0.451 4.801 4.350 -0.000 0.000 0.280 122 E C -3.132 173.576 176.600 0.180 0.000 0.992 122 E CA -2.062 54.408 56.400 0.117 0.000 0.790 122 E CB 1.546 31.289 29.700 0.072 0.000 1.248 122 E HN 0.042 nan 8.360 nan 0.000 0.447 123 P HA 0.166 nan 4.420 nan 0.000 0.272 123 P C -0.843 176.506 177.300 0.081 0.000 1.223 123 P CA 0.006 63.117 63.100 0.019 0.000 0.784 123 P CB 0.110 31.699 31.700 -0.185 0.000 0.923 124 F N -1.571 118.249 119.950 -0.217 0.000 2.711 124 F HA 0.788 5.315 4.527 -0.000 0.000 0.313 124 F C -1.365 174.313 175.800 -0.204 0.000 1.141 124 F CA -1.607 56.282 58.000 -0.186 0.000 0.941 124 F CB 0.763 39.699 39.000 -0.107 0.000 1.349 124 F HN 0.395 nan 8.300 nan 0.000 0.464 125 A N 1.118 123.857 122.820 -0.134 0.000 2.295 125 A HA 0.828 5.147 4.320 -0.000 0.000 0.318 125 A C -1.258 176.221 177.584 -0.176 0.000 1.134 125 A CA -0.784 51.119 52.037 -0.222 0.000 0.827 125 A CB 1.343 20.242 19.000 -0.169 0.000 1.136 125 A HN 0.879 nan 8.150 nan 0.000 0.493 126 V N 2.344 122.145 119.914 -0.188 0.000 2.623 126 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 126 V C -0.730 175.305 176.094 -0.099 0.000 1.054 126 V CA -0.118 62.104 62.300 -0.130 0.000 0.882 126 V CB 1.564 33.345 31.823 -0.070 0.000 1.002 126 V HN 0.756 nan 8.190 nan 0.000 0.424 127 I N 5.182 125.602 120.570 -0.249 0.000 2.498 127 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 127 I C -1.260 174.876 176.117 0.031 0.000 1.032 127 I CA -0.835 60.394 61.300 -0.120 0.000 1.073 127 I CB 2.214 40.123 38.000 -0.152 0.000 1.251 127 I HN 0.334 nan 8.210 nan 0.000 0.426 128 L N 5.727 127.006 121.223 0.092 0.000 2.288 128 L HA 0.353 4.693 4.340 -0.000 0.000 0.283 128 L C 1.300 178.250 176.870 0.133 0.000 1.072 128 L CA 0.237 55.158 54.840 0.135 0.000 0.862 128 L CB 0.873 43.017 42.059 0.143 0.000 1.245 128 L HN 0.747 nan 8.230 nan 0.000 0.432 129 A N 2.272 125.205 122.820 0.188 0.000 2.032 129 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 129 A C 1.722 179.384 177.584 0.130 0.000 1.165 129 A CA 1.702 53.851 52.037 0.186 0.000 0.645 129 A CB -0.476 18.659 19.000 0.224 0.000 0.807 129 A HN 0.805 nan 8.150 nan 0.000 0.453 130 D N 0.173 120.644 120.400 0.119 0.000 2.310 130 D HA -0.078 4.561 4.640 -0.000 0.000 0.212 130 D C -0.494 175.878 176.300 0.120 0.000 0.965 130 D CA 0.558 54.624 54.000 0.111 0.000 0.879 130 D CB -0.485 40.389 40.800 0.124 0.000 0.921 130 D HN 0.261 nan 8.370 nan 0.000 0.510 131 D N 0.752 121.209 120.400 0.095 0.000 2.411 131 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 131 D C -0.455 175.870 176.300 0.041 0.000 1.156 131 D CA -0.593 53.445 54.000 0.062 0.000 0.874 131 D CB 1.079 41.878 40.800 -0.003 0.000 1.034 131 D HN 0.099 nan 8.370 nan 0.000 0.502 132 L N 3.599 124.864 121.223 0.070 0.000 2.315 132 L HA 0.244 4.584 4.340 -0.000 0.000 0.283 132 L C -0.933 175.974 176.870 0.062 0.000 1.089 132 L CA -0.351 54.506 54.840 0.028 0.000 0.833 132 L CB 0.398 42.440 42.059 -0.028 0.000 1.170 132 L HN 0.334 nan 8.230 nan 0.000 0.442 133 C N 6.657 125.958 119.300 0.001 0.000 2.319 133 C HA 0.609 5.069 4.460 -0.000 0.000 0.323 133 C C -0.228 174.799 174.990 0.062 0.000 1.277 133 C CA -1.040 57.975 59.018 -0.004 0.000 1.517 133 C CB 0.306 27.954 27.740 -0.153 0.000 2.206 133 C HN 0.548 nan 8.230 nan 0.000 0.486 134 I N 4.049 124.715 120.570 0.160 0.000 2.406 134 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 134 I C 0.477 176.765 176.117 0.285 0.000 0.999 134 I CA 0.037 61.496 61.300 0.266 0.000 1.124 134 I CB 1.685 39.888 38.000 0.339 0.000 1.289 134 I HN 0.822 nan 8.210 nan 0.000 0.441 135 S N 2.979 118.883 115.700 0.341 0.000 2.665 135 S HA 0.180 4.650 4.470 -0.000 0.000 0.226 135 S C -0.088 174.723 174.600 0.353 0.000 0.773 135 S CA -0.624 57.765 58.200 0.315 0.000 1.041 135 S CB -1.011 62.329 63.200 0.233 0.000 1.570 135 S HN 0.688 nan 8.310 nan 0.000 0.470 136 H N 0.666 119.821 119.070 0.141 0.000 2.983 136 H HA 0.395 4.951 4.556 -0.000 0.000 0.222 136 H C -0.061 175.307 175.328 0.068 0.000 1.828 136 H CA -0.410 55.704 56.048 0.110 0.000 1.309 136 H CB 0.014 29.836 29.762 0.100 0.000 1.644 136 H HN 0.354 nan 8.280 nan 0.000 0.561 137 D N -0.463 120.034 120.400 0.161 0.000 2.449 137 D HA 0.071 4.711 4.640 -0.000 0.000 0.255 137 D C -0.104 176.041 176.300 -0.258 0.000 1.121 137 D CA 0.123 54.102 54.000 -0.034 0.000 0.830 137 D CB 0.861 41.642 40.800 -0.032 0.000 1.280 137 D HN 0.456 nan 8.370 nan 0.000 0.522 138 H N -1.064 118.079 119.070 0.122 0.000 2.855 138 H HA 0.518 5.074 4.556 -0.000 0.000 0.363 138 H C -2.360 173.026 175.328 0.096 0.000 1.185 138 H CA -1.904 54.207 56.048 0.105 0.000 1.174 138 H CB 1.376 31.207 29.762 0.116 0.000 1.857 138 H HN -0.203 nan 8.280 nan 0.000 0.565 139 P HA 0.026 nan 4.420 nan 0.000 0.271 139 P C -0.459 176.907 177.300 0.110 0.000 1.233 139 P CA -0.380 62.793 63.100 0.123 0.000 0.789 139 P CB 0.525 32.288 31.700 0.105 0.000 0.951 140 S N 0.163 115.890 115.700 0.046 0.000 2.569 140 S HA 0.004 4.474 4.470 -0.000 0.000 0.274 140 S C 1.390 176.017 174.600 0.045 0.000 1.353 140 S CA -0.478 57.732 58.200 0.017 0.000 1.023 140 S CB -0.183 63.008 63.200 -0.015 0.000 0.876 140 S HN 0.192 nan 8.310 nan 0.000 0.540 141 V N 1.991 121.913 119.914 0.014 0.000 2.231 141 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 141 V C 2.498 178.602 176.094 0.017 0.000 1.054 141 V CA 2.045 64.350 62.300 0.008 0.000 1.015 141 V CB -1.015 30.673 31.823 -0.224 0.000 0.638 141 V HN 0.861 nan 8.190 nan 0.000 0.444 142 L N 0.320 121.524 121.223 -0.033 0.000 2.013 142 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 142 L C 2.502 179.360 176.870 -0.020 0.000 1.073 142 L CA 2.609 57.427 54.840 -0.038 0.000 0.753 142 L CB -0.974 41.057 42.059 -0.047 0.000 0.890 142 L HN 0.449 nan 8.230 nan 0.000 0.432 143 K N -0.508 119.891 120.400 -0.001 0.000 2.147 143 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 143 K C 2.004 178.604 176.600 -0.001 0.000 1.049 143 K CA 1.370 57.658 56.287 0.003 0.000 0.936 143 K CB 0.019 32.530 32.500 0.018 0.000 0.722 143 K HN 0.457 nan 8.250 nan 0.000 0.446 144 Q N -0.044 119.768 119.800 0.021 0.000 2.084 144 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 144 Q C 2.124 178.020 176.000 -0.173 0.000 0.978 144 Q CA 2.031 57.826 55.803 -0.012 0.000 0.844 144 Q CB -0.063 28.767 28.738 0.154 0.000 0.898 144 Q HN 0.398 nan 8.270 nan 0.000 0.426 145 M N -0.739 118.788 119.600 -0.122 0.000 2.200 145 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 145 M C 2.283 178.543 176.300 -0.067 0.000 1.066 145 M CA 1.137 56.349 55.300 -0.147 0.000 1.127 145 M CB -0.208 32.361 32.600 -0.052 0.000 1.379 145 M HN 0.117 nan 8.290 nan 0.000 0.420 146 T N 0.128 114.659 114.554 -0.038 0.000 2.759 146 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 146 T C 1.928 176.650 174.700 0.036 0.000 1.042 146 T CA 1.756 63.857 62.100 0.002 0.000 1.140 146 T CB -0.048 68.813 68.868 -0.012 0.000 0.864 146 T HN 0.348 nan 8.240 nan 0.000 0.455 147 S N 0.837 116.531 115.700 -0.011 0.000 2.368 147 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 147 S C 1.956 176.543 174.600 -0.021 0.000 1.029 147 S CA 0.637 58.828 58.200 -0.015 0.000 0.988 147 S CB -0.353 62.826 63.200 -0.035 0.000 0.838 147 S HN 0.380 nan 8.310 nan 0.000 0.462 148 L N 0.003 121.187 121.223 -0.065 0.000 2.083 148 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 148 L C 2.304 179.218 176.870 0.073 0.000 1.083 148 L CA 1.508 56.328 54.840 -0.034 0.000 0.752 148 L CB -0.416 41.539 42.059 -0.173 0.000 0.899 148 L HN 0.398 nan 8.230 nan 0.000 0.433 149 Y N 0.668 120.950 120.300 -0.030 0.000 2.274 149 Y HA -0.328 4.222 4.550 -0.000 0.000 0.290 149 Y C 2.652 178.549 175.900 -0.004 0.000 1.145 149 Y CA 1.727 59.823 58.100 -0.006 0.000 1.203 149 Y CB -0.139 38.300 38.460 -0.035 0.000 0.984 149 Y HN 0.164 nan 8.280 nan 0.000 0.533 150 Q N 0.815 120.600 119.800 -0.025 0.000 2.112 150 Q HA -0.232 4.107 4.340 -0.000 0.000 0.206 150 Q C 2.313 178.203 176.000 -0.184 0.000 0.987 150 Q CA 2.414 58.163 55.803 -0.090 0.000 0.858 150 Q CB -0.245 28.478 28.738 -0.025 0.000 0.905 150 Q HN 0.567 nan 8.270 nan 0.000 0.420 151 K N -1.525 118.774 120.400 -0.168 0.000 1.991 151 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 151 K C 1.808 178.205 176.600 -0.339 0.000 1.038 151 K CA 1.136 57.269 56.287 -0.257 0.000 0.943 151 K CB -0.324 32.005 32.500 -0.285 0.000 0.736 151 K HN 0.182 nan 8.250 nan 0.000 0.440 152 Y N 1.485 121.659 120.300 -0.211 0.000 2.373 152 Y HA -0.028 4.522 4.550 -0.000 0.000 0.293 152 Y C 0.360 176.085 175.900 -0.292 0.000 1.129 152 Y CA 0.870 58.848 58.100 -0.203 0.000 1.226 152 Y CB 0.170 38.546 38.460 -0.139 0.000 1.000 152 Y HN 0.218 nan 8.280 nan 0.000 0.549 153 Q N -0.526 119.008 119.800 -0.444 0.000 2.451 153 Q HA -0.231 4.109 4.340 -0.000 0.000 0.305 153 Q C -0.174 175.666 176.000 -0.267 0.000 1.345 153 Q CA 1.112 56.474 55.803 -0.735 0.000 0.854 153 Q CB -2.314 26.182 28.738 -0.403 0.000 1.162 153 Q HN 0.617 nan 8.270 nan 0.000 0.440 154 C N -4.597 114.677 119.300 -0.043 0.000 3.336 154 C HA 0.734 5.194 4.460 -0.000 0.000 0.339 154 C C 0.647 175.758 174.990 0.201 0.000 1.468 154 C CA -0.814 58.276 59.018 0.121 0.000 1.287 154 C CB 1.752 29.525 27.740 0.055 0.000 1.682 154 C HN 0.313 nan 8.230 nan 0.000 0.451 155 S N 0.472 116.224 115.700 0.087 0.000 2.560 155 S HA 0.523 4.992 4.470 -0.000 0.000 0.284 155 S C -0.329 174.285 174.600 0.024 0.000 1.327 155 S CA 0.065 58.279 58.200 0.024 0.000 1.055 155 S CB -0.237 62.943 63.200 -0.034 0.000 0.868 155 S HN 0.552 nan 8.310 nan 0.000 0.506 156 I N 2.546 123.127 120.570 0.018 0.000 2.533 156 I HA 0.465 4.634 4.170 -0.000 0.000 0.290 156 I C -0.654 175.476 176.117 0.023 0.000 1.056 156 I CA -0.830 60.479 61.300 0.014 0.000 1.057 156 I CB 1.946 39.957 38.000 0.018 0.000 1.240 156 I HN 0.348 nan 8.210 nan 0.000 0.423 157 V N 5.665 125.589 119.914 0.018 0.000 2.487 157 V HA 0.816 4.936 4.120 -0.000 0.000 0.298 157 V C 0.018 176.075 176.094 -0.062 0.000 1.028 157 V CA -0.286 61.980 62.300 -0.056 0.000 0.860 157 V CB 1.640 33.472 31.823 0.015 0.000 0.991 157 V HN 0.840 nan 8.190 nan 0.000 0.427 158 A N 7.757 130.489 122.820 -0.146 0.000 2.440 158 A HA 0.734 5.054 4.320 -0.000 0.000 0.251 158 A C -0.067 177.508 177.584 -0.016 0.000 1.089 158 A CA -0.037 51.997 52.037 -0.005 0.000 0.779 158 A CB -0.132 18.831 19.000 -0.062 0.000 1.022 158 A HN 1.574 nan 8.150 nan 0.000 0.492 159 I N -1.050 119.543 120.570 0.038 0.000 2.934 159 I HA 0.860 5.030 4.170 -0.000 0.000 0.306 159 I C -0.616 175.410 176.117 -0.151 0.000 1.110 159 I CA -0.825 60.438 61.300 -0.062 0.000 1.019 159 I CB 2.298 40.217 38.000 -0.134 0.000 1.227 159 I HN 0.718 nan 8.210 nan 0.000 0.434 160 E N 2.810 122.893 120.200 -0.195 0.000 2.331 160 E HA 0.268 4.618 4.350 -0.000 0.000 0.275 160 E C -1.558 174.906 176.600 -0.228 0.000 0.895 160 E CA -0.671 55.534 56.400 -0.324 0.000 0.753 160 E CB 2.447 31.995 29.700 -0.254 0.000 1.216 160 E HN 0.772 nan 8.360 nan 0.000 0.434 161 E N 3.002 123.071 120.200 -0.219 0.000 2.316 161 E HA 0.320 4.669 4.350 -0.000 0.000 0.275 161 E C -0.500 176.035 176.600 -0.109 0.000 1.029 161 E CA -0.517 55.795 56.400 -0.146 0.000 0.871 161 E CB 1.058 30.682 29.700 -0.126 0.000 1.022 161 E HN 0.381 nan 8.360 nan 0.000 0.418 162 V N 0.565 120.440 119.914 -0.064 0.000 3.158 162 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 162 V C -0.324 175.769 176.094 -0.000 0.000 1.181 162 V CA -0.744 61.545 62.300 -0.017 0.000 1.054 162 V CB 1.163 33.011 31.823 0.043 0.000 1.085 162 V HN 0.785 nan 8.190 nan 0.000 0.446 163 A N 0.834 123.665 122.820 0.018 0.000 2.340 163 A HA 0.572 4.892 4.320 -0.000 0.000 0.268 163 A C 0.935 178.532 177.584 0.021 0.000 1.100 163 A CA -0.589 51.456 52.037 0.013 0.000 0.803 163 A CB 0.306 19.315 19.000 0.014 0.000 1.043 163 A HN 1.021 nan 8.150 nan 0.000 0.488 164 L N 1.167 122.396 121.223 0.009 0.000 2.351 164 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 164 L C 2.034 178.911 176.870 0.011 0.000 1.127 164 L CA 1.906 56.752 54.840 0.009 0.000 0.786 164 L CB -1.423 40.637 42.059 0.002 0.000 0.914 164 L HN 0.900 nan 8.230 nan 0.000 0.443 165 E N -0.611 119.596 120.200 0.012 0.000 2.152 165 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 165 E C 1.844 178.447 176.600 0.005 0.000 0.983 165 E CA 0.856 57.260 56.400 0.007 0.000 0.818 165 E CB 0.074 29.778 29.700 0.007 0.000 0.758 165 E HN 0.552 nan 8.360 nan 0.000 0.467 166 E N 0.266 120.486 120.200 0.032 0.000 2.318 166 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 166 E C 2.037 178.658 176.600 0.035 0.000 0.998 166 E CA 0.049 56.474 56.400 0.041 0.000 0.859 166 E CB 0.229 30.029 29.700 0.167 0.000 0.812 166 E HN 0.012 nan 8.360 nan 0.000 0.492 167 V N 1.787 121.745 119.914 0.074 0.000 2.363 167 V HA -0.328 3.792 4.120 -0.000 0.000 0.254 167 V C 2.422 178.529 176.094 0.022 0.000 1.074 167 V CA 2.385 64.737 62.300 0.088 0.000 1.069 167 V CB -0.379 31.472 31.823 0.047 0.000 0.659 167 V HN 0.360 nan 8.190 nan 0.000 0.455 168 S N -1.302 114.376 115.700 -0.038 0.000 2.547 168 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 168 S C 1.678 176.192 174.600 -0.144 0.000 0.980 168 S CA 1.363 59.524 58.200 -0.066 0.000 0.941 168 S CB -0.328 62.839 63.200 -0.055 0.000 0.763 168 S HN 0.751 nan 8.310 nan 0.000 0.532 169 K N -0.537 119.672 120.400 -0.319 0.000 2.367 169 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 169 K C -0.500 175.743 176.600 -0.595 0.000 1.027 169 K CA 0.169 56.129 56.287 -0.545 0.000 1.075 169 K CB 0.306 32.286 32.500 -0.867 0.000 0.845 169 K HN 0.502 nan 8.250 nan 0.000 0.529 170 Y N -0.906 119.405 120.300 0.018 0.000 2.665 170 Y HA 0.494 5.043 4.550 -0.000 0.000 0.336 170 Y C 0.748 176.658 175.900 0.017 0.000 1.085 170 Y CA -1.786 56.327 58.100 0.021 0.000 1.096 170 Y CB 1.003 39.471 38.460 0.014 0.000 1.301 170 Y HN -0.163 nan 8.280 nan 0.000 0.493 171 G N 0.345 109.278 108.800 0.221 0.000 2.444 171 G HA2 0.514 4.474 3.960 -0.000 0.000 0.268 171 G HA3 0.514 4.474 3.960 -0.000 0.000 0.268 171 G C -1.364 173.592 174.900 0.094 0.000 1.203 171 G CA -0.354 44.819 45.100 0.122 0.000 0.835 171 G HN 0.362 nan 8.290 nan 0.000 0.543 172 V N 2.581 122.527 119.914 0.053 0.000 2.789 172 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 172 V C 0.215 176.305 176.094 -0.005 0.000 1.073 172 V CA -0.742 61.569 62.300 0.018 0.000 0.921 172 V CB 1.517 33.352 31.823 0.020 0.000 1.009 172 V HN 0.885 nan 8.190 nan 0.000 0.426 173 I N 1.142 121.687 120.570 -0.040 0.000 2.822 173 I HA 0.811 4.980 4.170 -0.000 0.000 0.312 173 I C -0.313 175.767 176.117 -0.063 0.000 1.011 173 I CA -0.899 60.373 61.300 -0.048 0.000 1.105 173 I CB 1.748 39.705 38.000 -0.072 0.000 1.291 173 I HN 0.679 nan 8.210 nan 0.000 0.474 174 R N 2.814 123.291 120.500 -0.038 0.000 2.439 174 R HA 0.744 5.084 4.340 -0.000 0.000 0.310 174 R C -0.762 175.535 176.300 -0.006 0.000 0.955 174 R CA -0.397 55.687 56.100 -0.026 0.000 0.853 174 R CB 1.632 31.931 30.300 -0.002 0.000 1.171 174 R HN 1.082 nan 8.270 nan 0.000 0.449 175 G N 2.089 110.894 108.800 0.008 0.000 2.798 175 G HA2 0.396 4.356 3.960 -0.000 0.000 0.286 175 G HA3 0.396 4.356 3.960 -0.000 0.000 0.286 175 G C -1.419 173.626 174.900 0.243 0.000 1.389 175 G CA -0.579 44.587 45.100 0.111 0.000 0.894 175 G HN 0.540 nan 8.290 nan 0.000 0.488 176 E N -0.566 119.798 120.200 0.273 0.000 2.210 176 E HA 0.220 4.570 4.350 -0.000 0.000 0.266 176 E C -1.423 175.311 176.600 0.223 0.000 0.883 176 E CA -0.695 55.855 56.400 0.249 0.000 0.761 176 E CB 2.501 32.283 29.700 0.136 0.000 1.156 176 E HN 0.477 nan 8.360 nan 0.000 0.412 177 W N 4.581 125.866 121.300 -0.025 0.000 2.397 177 W HA -0.011 4.649 4.660 -0.000 0.000 0.327 177 W C -0.096 176.318 176.519 -0.175 0.000 1.421 177 W CA 0.301 57.459 57.345 -0.310 0.000 1.288 177 W CB 0.380 29.680 29.460 -0.266 0.000 1.312 177 W HN 0.573 nan 8.180 nan 0.000 0.559 178 L N 4.008 124.786 121.223 -0.740 0.000 2.362 178 L HA 0.253 4.593 4.340 -0.000 0.000 0.204 178 L C 0.456 176.745 176.870 -0.969 0.000 1.060 178 L CA 1.372 55.878 54.840 -0.556 0.000 0.827 178 L CB -0.557 41.317 42.059 -0.308 0.000 1.027 178 L HN 0.603 nan 8.230 nan 0.000 0.474 179 E N -2.339 116.925 120.200 -1.560 0.000 2.435 179 E HA 0.167 4.517 4.350 -0.000 0.000 0.277 179 E C -0.999 174.908 176.600 -1.155 0.000 1.106 179 E CA -0.892 54.634 56.400 -1.458 0.000 0.868 179 E CB 0.636 30.026 29.700 -0.516 0.000 1.454 179 E HN -0.189 nan 8.360 nan 0.000 0.452 180 E N 0.179 120.243 120.200 -0.228 0.000 2.752 180 E HA 0.184 4.534 4.350 -0.000 0.000 0.241 180 E C 0.944 177.580 176.600 0.060 0.000 1.016 180 E CA 2.255 58.768 56.400 0.188 0.000 0.952 180 E CB -0.384 29.432 29.700 0.194 0.000 0.921 180 E HN 0.877 nan 8.360 nan 0.000 0.515 181 G N 2.676 111.544 108.800 0.113 0.000 2.184 181 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.264 181 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.264 181 G C 0.015 174.953 174.900 0.063 0.000 0.975 181 G CA 0.256 45.402 45.100 0.078 0.000 0.642 181 G HN 0.540 nan 8.290 nan 0.000 0.536 182 V N 0.504 120.299 119.914 -0.199 0.000 2.495 182 V HA 0.733 4.852 4.120 -0.000 0.000 0.298 182 V C -0.569 175.261 176.094 -0.440 0.000 1.031 182 V CA -0.971 61.209 62.300 -0.201 0.000 0.871 182 V CB 1.420 33.098 31.823 -0.241 0.000 0.988 182 V HN 0.239 nan 8.190 nan 0.000 0.432 183 Y N 1.619 121.826 120.300 -0.155 0.000 2.425 183 Y HA 0.448 4.998 4.550 -0.000 0.000 0.344 183 Y C 0.210 176.036 175.900 -0.123 0.000 0.969 183 Y CA -0.956 57.080 58.100 -0.107 0.000 1.052 183 Y CB 1.732 40.179 38.460 -0.022 0.000 1.215 183 Y HN 0.704 nan 8.280 nan 0.000 0.451 184 E N 3.675 123.902 120.200 0.045 0.000 2.259 184 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 184 E C -0.879 175.753 176.600 0.054 0.000 1.037 184 E CA -0.294 56.108 56.400 0.004 0.000 0.854 184 E CB 0.583 30.285 29.700 0.003 0.000 1.051 184 E HN 0.606 nan 8.360 nan 0.000 0.409 185 I N 5.545 126.130 120.570 0.025 0.000 2.471 185 I HA -0.005 4.165 4.170 -0.000 0.000 0.286 185 I C 1.056 177.187 176.117 0.024 0.000 1.079 185 I CA -0.187 61.127 61.300 0.025 0.000 1.398 185 I CB 0.801 38.806 38.000 0.010 0.000 1.403 185 I HN 0.555 nan 8.210 nan 0.000 0.530 186 K N 3.146 123.562 120.400 0.027 0.000 2.335 186 K HA 0.244 4.564 4.320 -0.000 0.000 0.195 186 K C -0.072 176.539 176.600 0.017 0.000 1.058 186 K CA 0.394 56.696 56.287 0.025 0.000 0.988 186 K CB 0.236 32.756 32.500 0.033 0.000 0.880 186 K HN 0.579 nan 8.250 nan 0.000 0.513 187 D N -0.759 119.649 120.400 0.012 0.000 2.694 187 D HA 0.395 5.035 4.640 -0.000 0.000 0.260 187 D C -1.403 174.901 176.300 0.007 0.000 1.250 187 D CA -0.350 53.656 54.000 0.010 0.000 0.763 187 D CB 1.330 42.136 40.800 0.010 0.000 1.311 187 D HN -0.177 nan 8.370 nan 0.000 0.420 188 M N 1.089 120.695 119.600 0.011 0.000 2.470 188 M HA 0.517 4.996 4.480 -0.000 0.000 0.285 188 M C -1.430 174.881 176.300 0.019 0.000 1.213 188 M CA -1.147 54.161 55.300 0.015 0.000 0.901 188 M CB 2.749 35.363 32.600 0.023 0.000 1.718 188 M HN 0.183 nan 8.290 nan 0.000 0.469 189 V N 1.803 121.730 119.914 0.023 0.000 2.733 189 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 189 V C -1.642 174.473 176.094 0.035 0.000 1.084 189 V CA -0.306 62.008 62.300 0.024 0.000 0.905 189 V CB 2.341 34.174 31.823 0.017 0.000 1.010 189 V HN 0.916 nan 8.190 nan 0.000 0.424 190 E N 5.439 125.661 120.200 0.036 0.000 2.130 190 E HA 0.455 4.805 4.350 -0.000 0.000 0.284 190 E C -0.072 176.548 176.600 0.033 0.000 1.018 190 E CA 0.043 56.471 56.400 0.046 0.000 0.817 190 E CB 0.556 30.283 29.700 0.045 0.000 1.078 190 E HN 0.605 nan 8.360 nan 0.000 0.396 191 K N 3.610 124.033 120.400 0.037 0.000 3.419 191 K HA -0.136 4.184 4.320 -0.000 0.000 0.272 191 K C -2.304 174.299 176.600 0.004 0.000 0.973 191 K CA 0.562 56.856 56.287 0.010 0.000 0.749 191 K CB -1.389 31.107 32.500 -0.007 0.000 1.403 191 K HN 0.541 nan 8.250 nan 0.000 0.456 192 P HA 0.019 nan 4.420 nan 0.000 0.276 192 P C -0.442 176.857 177.300 -0.001 0.000 1.244 192 P CA -0.186 62.917 63.100 0.006 0.000 0.801 192 P CB 0.602 32.308 31.700 0.010 0.000 1.006 193 N N 0.552 119.250 118.700 -0.003 0.000 2.508 193 N HA -0.024 4.716 4.740 -0.000 0.000 0.264 193 N C 1.478 176.985 175.510 -0.004 0.000 1.216 193 N CA -0.281 52.765 53.050 -0.007 0.000 0.943 193 N CB 0.376 38.859 38.487 -0.006 0.000 1.113 193 N HN 0.536 nan 8.380 nan 0.000 0.447 194 Q N 1.394 121.190 119.800 -0.006 0.000 2.290 194 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 194 Q C 0.612 176.611 176.000 -0.002 0.000 0.991 194 Q CA 1.938 57.739 55.803 -0.003 0.000 0.893 194 Q CB 0.112 28.847 28.738 -0.005 0.000 0.913 194 Q HN 0.634 nan 8.270 nan 0.000 0.428 195 E N 0.160 120.358 120.200 -0.002 0.000 2.170 195 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 195 E C 1.005 177.605 176.600 -0.001 0.000 0.981 195 E CA 1.151 57.550 56.400 -0.002 0.000 0.830 195 E CB 0.179 29.878 29.700 -0.002 0.000 0.775 195 E HN 0.410 nan 8.360 nan 0.000 0.470 196 D N 0.815 121.215 120.400 -0.000 0.000 2.339 196 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 196 D C 0.040 176.341 176.300 0.002 0.000 1.050 196 D CA 0.154 54.154 54.000 0.001 0.000 0.856 196 D CB 0.205 41.006 40.800 0.002 0.000 0.922 196 D HN 0.115 nan 8.370 nan 0.000 0.518 197 A N 2.687 125.508 122.820 0.002 0.000 2.492 197 A HA 0.196 4.516 4.320 -0.000 0.000 0.254 197 A C -0.844 176.738 177.584 -0.002 0.000 1.091 197 A CA -0.798 51.240 52.037 0.002 0.000 0.768 197 A CB 0.502 19.505 19.000 0.004 0.000 1.028 197 A HN -0.031 nan 8.150 nan 0.000 0.498 198 P HA -0.031 nan 4.420 nan 0.000 0.226 198 P C 0.381 177.671 177.300 -0.017 0.000 1.153 198 P CA 1.473 64.568 63.100 -0.008 0.000 0.777 198 P CB 0.124 31.819 31.700 -0.007 0.000 0.794 199 S N -0.525 115.160 115.700 -0.024 0.000 2.761 199 S HA 0.232 4.702 4.470 -0.000 0.000 0.290 199 S C -0.293 174.285 174.600 -0.037 0.000 1.222 199 S CA -0.362 57.815 58.200 -0.039 0.000 0.954 199 S CB -0.122 63.036 63.200 -0.071 0.000 1.281 199 S HN 0.056 nan 8.310 nan 0.000 0.527 200 N N -0.217 118.450 118.700 -0.055 0.000 2.200 200 N HA 0.282 5.022 4.740 -0.000 0.000 0.224 200 N C -0.958 174.505 175.510 -0.078 0.000 1.179 200 N CA -0.240 52.782 53.050 -0.047 0.000 0.877 200 N CB -0.167 38.295 38.487 -0.040 0.000 1.072 200 N HN 0.381 nan 8.380 nan 0.000 0.519 201 L N 1.720 122.872 121.223 -0.118 0.000 2.302 201 L HA 0.563 4.903 4.340 -0.000 0.000 0.285 201 L C 0.218 177.016 176.870 -0.119 0.000 1.090 201 L CA -0.867 53.871 54.840 -0.169 0.000 0.866 201 L CB 0.155 42.042 42.059 -0.288 0.000 1.244 201 L HN 0.233 nan 8.230 nan 0.000 0.435 202 A N 3.626 126.383 122.820 -0.105 0.000 2.310 202 A HA 0.667 4.986 4.320 -0.000 0.000 0.299 202 A C -0.101 177.400 177.584 -0.138 0.000 1.147 202 A CA -0.543 51.444 52.037 -0.082 0.000 0.818 202 A CB 0.687 19.641 19.000 -0.077 0.000 1.096 202 A HN 0.318 nan 8.150 nan 0.000 0.495 203 V N 3.252 123.111 119.914 -0.092 0.000 2.614 203 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 203 V C 0.430 176.413 176.094 -0.185 0.000 1.049 203 V CA 0.280 62.514 62.300 -0.110 0.000 1.038 203 V CB 0.460 32.265 31.823 -0.030 0.000 0.980 203 V HN 0.781 nan 8.190 nan 0.000 0.481 204 I N 1.019 121.463 120.570 -0.209 0.000 2.910 204 I HA 0.814 4.984 4.170 -0.000 0.000 0.310 204 I C 0.983 176.914 176.117 -0.310 0.000 1.043 204 I CA -0.894 60.268 61.300 -0.230 0.000 1.053 204 I CB 1.890 39.781 38.000 -0.182 0.000 1.242 204 I HN 0.598 nan 8.210 nan 0.000 0.452 205 G N 3.355 112.033 108.800 -0.203 0.000 2.894 205 G HA2 0.209 4.169 3.960 -0.000 0.000 0.265 205 G HA3 0.209 4.169 3.960 -0.000 0.000 0.265 205 G C -0.029 174.722 174.900 -0.248 0.000 0.735 205 G CA -0.223 44.782 45.100 -0.158 0.000 2.064 205 G HN 0.434 nan 8.290 nan 0.000 0.590 206 R N 0.117 120.284 120.500 -0.556 0.000 2.515 206 R HA 0.386 4.726 4.340 -0.000 0.000 0.278 206 R C -1.632 174.328 176.300 -0.567 0.000 1.107 206 R CA -0.763 55.100 56.100 -0.394 0.000 0.945 206 R CB 1.475 31.588 30.300 -0.312 0.000 1.219 206 R HN 0.359 nan 8.270 nan 0.000 0.434 207 Y N 2.103 122.312 120.300 -0.153 0.000 2.597 207 Y HA 0.572 5.122 4.550 -0.000 0.000 0.340 207 Y C 0.040 175.781 175.900 -0.265 0.000 1.097 207 Y CA -1.222 56.768 58.100 -0.184 0.000 1.037 207 Y CB 2.286 40.619 38.460 -0.211 0.000 1.305 207 Y HN 0.211 nan 8.280 nan 0.000 0.463 208 I N 4.024 124.536 120.570 -0.096 0.000 2.439 208 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 208 I C -1.019 174.906 176.117 -0.320 0.000 1.021 208 I CA -0.652 60.485 61.300 -0.273 0.000 1.091 208 I CB 1.356 39.231 38.000 -0.207 0.000 1.242 208 I HN 0.496 nan 8.210 nan 0.000 0.439 209 L N 5.198 126.058 121.223 -0.604 0.000 2.362 209 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 209 L C 0.552 177.159 176.870 -0.438 0.000 1.002 209 L CA -0.745 53.767 54.840 -0.547 0.000 0.818 209 L CB 2.342 43.933 42.059 -0.781 0.000 1.298 209 L HN 0.603 nan 8.230 nan 0.000 0.420 210 T N -1.916 112.518 114.554 -0.199 0.000 2.910 210 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 210 T C -1.612 173.045 174.700 -0.072 0.000 1.015 210 T CA -1.728 60.334 62.100 -0.063 0.000 1.094 210 T CB 1.199 70.085 68.868 0.029 0.000 0.968 210 T HN 0.463 nan 8.240 nan 0.000 0.521 211 P HA -0.193 nan 4.420 nan 0.000 0.219 211 P C 1.023 178.339 177.300 0.026 0.000 1.144 211 P CA 1.261 64.404 63.100 0.072 0.000 0.806 211 P CB 0.002 31.819 31.700 0.195 0.000 0.771 212 D N -0.405 120.004 120.400 0.015 0.000 2.350 212 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 212 D C 1.844 178.127 176.300 -0.027 0.000 0.968 212 D CA 0.232 54.248 54.000 0.026 0.000 0.894 212 D CB -0.932 39.881 40.800 0.022 0.000 0.909 212 D HN 0.143 nan 8.370 nan 0.000 0.520 213 I N 0.272 120.751 120.570 -0.151 0.000 2.335 213 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 213 I C 1.848 177.874 176.117 -0.152 0.000 1.129 213 I CA 0.959 62.135 61.300 -0.207 0.000 1.402 213 I CB -0.373 37.423 38.000 -0.341 0.000 1.069 213 I HN -0.122 nan 8.210 nan 0.000 0.424 214 F N 0.931 120.911 119.950 0.050 0.000 2.075 214 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 214 F C 2.496 178.300 175.800 0.007 0.000 1.113 214 F CA 1.425 59.436 58.000 0.017 0.000 1.218 214 F CB -0.830 38.167 39.000 -0.004 0.000 0.984 214 F HN 0.179 nan 8.300 nan 0.000 0.472 215 E N 0.995 121.316 120.200 0.203 0.000 2.118 215 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 215 E C 1.901 178.546 176.600 0.075 0.000 0.992 215 E CA 1.857 58.325 56.400 0.113 0.000 0.804 215 E CB -0.891 28.860 29.700 0.085 0.000 0.741 215 E HN 0.476 nan 8.360 nan 0.000 0.458 216 I N 0.306 120.909 120.570 0.055 0.000 2.286 216 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 216 I C 2.020 178.160 176.117 0.038 0.000 1.115 216 I CA 0.538 61.857 61.300 0.031 0.000 1.392 216 I CB -0.181 37.822 38.000 0.004 0.000 1.065 216 I HN 0.197 nan 8.210 nan 0.000 0.418 217 L N 0.674 121.930 121.223 0.054 0.000 2.093 217 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 217 L C 2.858 179.772 176.870 0.073 0.000 1.085 217 L CA 2.178 57.056 54.840 0.062 0.000 0.755 217 L CB -1.451 40.661 42.059 0.089 0.000 0.904 217 L HN 0.363 nan 8.230 nan 0.000 0.435 218 S N -1.410 114.338 115.700 0.080 0.000 2.469 218 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 218 S C 1.373 176.005 174.600 0.054 0.000 0.998 218 S CA 0.892 59.133 58.200 0.068 0.000 0.957 218 S CB -0.114 63.123 63.200 0.060 0.000 0.764 218 S HN 0.441 nan 8.310 nan 0.000 0.514 219 E N 0.819 121.048 120.200 0.047 0.000 2.583 219 E HA 0.180 4.530 4.350 -0.000 0.000 0.213 219 E C -0.500 176.120 176.600 0.033 0.000 0.989 219 E CA 0.065 56.487 56.400 0.036 0.000 0.991 219 E CB 0.898 30.616 29.700 0.030 0.000 1.040 219 E HN 0.404 nan 8.360 nan 0.000 0.481 220 T N 2.354 116.930 114.554 0.037 0.000 2.737 220 T HA 0.191 4.541 4.350 -0.000 0.000 0.296 220 T C 0.396 175.116 174.700 0.033 0.000 0.922 220 T CA -0.017 62.102 62.100 0.032 0.000 1.079 220 T CB 1.051 69.938 68.868 0.031 0.000 0.892 220 T HN -0.127 nan 8.240 nan 0.000 0.514 221 K N 3.787 124.202 120.400 0.025 0.000 2.202 221 K HA 0.261 4.581 4.320 -0.000 0.000 0.264 221 K C -2.395 174.217 176.600 0.019 0.000 1.010 221 K CA -1.772 54.528 56.287 0.021 0.000 0.940 221 K CB 0.177 32.687 32.500 0.016 0.000 0.983 221 K HN 0.280 nan 8.250 nan 0.000 0.475 222 P HA -0.063 nan 4.420 nan 0.000 0.263 222 P C -0.228 177.079 177.300 0.011 0.000 1.195 222 P CA 0.247 63.353 63.100 0.010 0.000 0.762 222 P CB 0.770 32.470 31.700 0.001 0.000 0.799 223 G N 3.074 111.882 108.800 0.014 0.000 3.392 223 G HA2 0.157 4.117 3.960 -0.000 0.000 0.188 223 G HA3 0.157 4.117 3.960 -0.000 0.000 0.188 223 G C -0.199 174.708 174.900 0.013 0.000 1.485 223 G CA -0.265 44.843 45.100 0.014 0.000 0.943 223 G HN 0.303 nan 8.290 nan 0.000 0.627 224 K N 1.360 121.768 120.400 0.015 0.000 2.524 224 K HA -0.045 4.275 4.320 -0.000 0.000 0.279 224 K C 0.372 176.979 176.600 0.012 0.000 0.993 224 K CA 0.748 57.042 56.287 0.013 0.000 1.030 224 K CB -0.107 32.402 32.500 0.015 0.000 0.891 224 K HN 0.617 nan 8.250 nan 0.000 0.488 225 N N 1.993 120.699 118.700 0.010 0.000 2.708 225 N HA -0.309 4.431 4.740 -0.000 0.000 0.251 225 N C -0.482 175.034 175.510 0.010 0.000 1.123 225 N CA 0.672 53.729 53.050 0.011 0.000 0.739 225 N CB -0.973 37.522 38.487 0.014 0.000 1.113 225 N HN 0.791 nan 8.380 nan 0.000 0.561 226 N N 0.047 118.751 118.700 0.008 0.000 2.721 226 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 226 N C -1.331 174.178 175.510 -0.001 0.000 1.072 226 N CA 1.742 54.794 53.050 0.004 0.000 0.710 226 N CB -0.459 38.030 38.487 0.004 0.000 0.993 226 N HN 0.629 nan 8.380 nan 0.000 0.547 227 E N -0.190 120.012 120.200 0.003 0.000 2.238 227 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 227 E C 0.038 176.646 176.600 0.014 0.000 0.887 227 E CA -0.980 55.420 56.400 0.000 0.000 0.769 227 E CB 1.258 30.959 29.700 0.001 0.000 1.187 227 E HN 0.211 nan 8.360 nan 0.000 0.416 228 I N 3.535 124.119 120.570 0.024 0.000 2.505 228 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 228 I C 0.180 176.321 176.117 0.039 0.000 1.104 228 I CA 0.043 61.368 61.300 0.041 0.000 1.387 228 I CB 0.096 38.143 38.000 0.078 0.000 1.404 228 I HN 0.212 nan 8.210 nan 0.000 0.528 229 Q N 5.530 125.347 119.800 0.028 0.000 2.256 229 Q HA 0.173 4.513 4.340 -0.000 0.000 0.254 229 Q C 0.808 176.812 176.000 0.006 0.000 0.916 229 Q CA -0.533 55.284 55.803 0.023 0.000 0.932 229 Q CB 2.383 31.138 28.738 0.028 0.000 1.207 229 Q HN 0.623 nan 8.270 nan 0.000 0.426 230 I N 2.560 123.120 120.570 -0.017 0.000 2.614 230 I HA -0.204 3.966 4.170 -0.000 0.000 0.258 230 I C 1.507 177.601 176.117 -0.038 0.000 1.189 230 I CA 1.645 62.900 61.300 -0.075 0.000 1.462 230 I CB -0.026 37.849 38.000 -0.207 0.000 1.092 230 I HN 0.575 nan 8.210 nan 0.000 0.442 231 T N 0.559 115.122 114.554 0.016 0.000 2.708 231 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 231 T C 1.580 176.294 174.700 0.024 0.000 1.037 231 T CA 1.849 63.975 62.100 0.043 0.000 1.146 231 T CB -0.332 68.572 68.868 0.060 0.000 0.865 231 T HN 0.387 nan 8.240 nan 0.000 0.435 232 D N 1.121 121.532 120.400 0.018 0.000 2.178 232 D HA 0.027 4.667 4.640 -0.000 0.000 0.202 232 D C 2.301 178.604 176.300 0.006 0.000 0.974 232 D CA 1.026 55.035 54.000 0.014 0.000 0.841 232 D CB -0.251 40.559 40.800 0.016 0.000 0.953 232 D HN 0.411 nan 8.370 nan 0.000 0.478 233 A N 0.602 123.420 122.820 -0.004 0.000 1.929 233 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 233 A C 2.343 179.914 177.584 -0.022 0.000 1.176 233 A CA 0.583 52.612 52.037 -0.014 0.000 0.628 233 A CB -0.580 18.402 19.000 -0.029 0.000 0.816 233 A HN 0.165 nan 8.150 nan 0.000 0.444 234 L N -1.051 120.159 121.223 -0.022 0.000 2.156 234 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 234 L C 2.711 179.581 176.870 0.001 0.000 1.095 234 L CA 1.372 56.204 54.840 -0.014 0.000 0.770 234 L CB -0.351 41.714 42.059 0.011 0.000 0.914 234 L HN 0.462 nan 8.230 nan 0.000 0.439 235 R N -0.347 120.157 120.500 0.007 0.000 2.075 235 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 235 R C 2.183 178.487 176.300 0.006 0.000 1.126 235 R CA 1.880 57.986 56.100 0.010 0.000 0.963 235 R CB -0.228 30.080 30.300 0.013 0.000 0.858 235 R HN 0.186 nan 8.270 nan 0.000 0.435 236 T N 0.722 115.278 114.554 0.004 0.000 2.708 236 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 236 T C 1.695 176.396 174.700 0.001 0.000 1.037 236 T CA 1.590 63.692 62.100 0.004 0.000 1.146 236 T CB -0.198 68.672 68.868 0.004 0.000 0.865 236 T HN 0.390 nan 8.240 nan 0.000 0.435 237 Q N 0.331 120.128 119.800 -0.005 0.000 2.084 237 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 237 Q C 2.487 178.486 176.000 -0.002 0.000 0.978 237 Q CA 1.400 57.198 55.803 -0.008 0.000 0.844 237 Q CB -0.273 28.451 28.738 -0.022 0.000 0.898 237 Q HN 0.548 nan 8.270 nan 0.000 0.426 238 A N 0.956 123.776 122.820 0.000 0.000 1.933 238 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 238 A C 1.835 179.423 177.584 0.007 0.000 1.175 238 A CA 1.605 53.645 52.037 0.004 0.000 0.628 238 A CB -0.276 18.728 19.000 0.007 0.000 0.814 238 A HN 0.299 nan 8.150 nan 0.000 0.444 239 K N -0.961 119.444 120.400 0.008 0.000 2.418 239 K HA 0.053 4.373 4.320 -0.000 0.000 0.195 239 K C 2.030 178.635 176.600 0.009 0.000 1.035 239 K CA 0.466 56.758 56.287 0.010 0.000 1.003 239 K CB 0.032 32.537 32.500 0.010 0.000 0.793 239 K HN 0.387 nan 8.250 nan 0.000 0.494 240 R N 0.994 121.498 120.500 0.008 0.000 2.112 240 R HA 0.016 4.356 4.340 -0.000 0.000 0.216 240 R C 0.695 177.000 176.300 0.009 0.000 1.080 240 R CA 0.884 56.989 56.100 0.008 0.000 0.996 240 R CB 0.267 30.572 30.300 0.007 0.000 0.902 240 R HN 0.135 nan 8.270 nan 0.000 0.449 241 K N -0.866 119.539 120.400 0.008 0.000 2.544 241 K HA 0.280 4.600 4.320 -0.000 0.000 0.282 241 K C -1.067 175.539 176.600 0.010 0.000 1.020 241 K CA -0.949 55.344 56.287 0.010 0.000 0.830 241 K CB 0.986 33.492 32.500 0.010 0.000 1.521 241 K HN -0.264 nan 8.250 nan 0.000 0.376 242 R N 1.578 122.086 120.500 0.013 0.000 2.347 242 R HA 0.321 4.661 4.340 -0.000 0.000 0.304 242 R C -0.418 175.885 176.300 0.005 0.000 1.072 242 R CA -0.098 56.010 56.100 0.013 0.000 0.980 242 R CB -0.242 30.076 30.300 0.029 0.000 0.986 242 R HN 0.642 nan 8.270 nan 0.000 0.448 243 I N 2.583 123.147 120.570 -0.011 0.000 2.722 243 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 243 I C -0.496 175.590 176.117 -0.052 0.000 1.161 243 I CA -1.144 60.142 61.300 -0.023 0.000 1.032 243 I CB 2.143 40.138 38.000 -0.009 0.000 1.244 243 I HN 0.561 nan 8.210 nan 0.000 0.421 244 I N 2.038 122.554 120.570 -0.090 0.000 3.133 244 I HA 1.012 5.182 4.170 -0.000 0.000 0.311 244 I C -0.510 175.583 176.117 -0.039 0.000 1.072 244 I CA -1.011 60.219 61.300 -0.116 0.000 1.015 244 I CB 2.075 39.880 38.000 -0.326 0.000 1.233 244 I HN 0.780 nan 8.210 nan 0.000 0.473 245 A N 1.831 124.655 122.820 0.007 0.000 2.330 245 A HA 0.647 4.967 4.320 -0.000 0.000 0.313 245 A C -1.696 175.973 177.584 0.143 0.000 1.124 245 A CA -0.376 51.693 52.037 0.053 0.000 0.774 245 A CB 0.920 19.930 19.000 0.016 0.000 1.198 245 A HN 0.700 nan 8.150 nan 0.000 0.465 246 Y N 1.686 121.987 120.300 0.001 0.000 2.335 246 Y HA 0.472 5.022 4.550 -0.000 0.000 0.338 246 Y C 0.208 176.144 175.900 0.059 0.000 0.977 246 Y CA -0.554 57.561 58.100 0.026 0.000 1.114 246 Y CB 1.597 40.061 38.460 0.007 0.000 1.182 246 Y HN 0.694 nan 8.280 nan 0.000 0.463 247 Q N 7.913 127.387 119.800 -0.544 0.000 2.553 247 Q HA 0.220 4.560 4.340 -0.000 0.000 0.221 247 Q C -0.778 174.573 176.000 -1.082 0.000 1.219 247 Q CA -0.664 54.772 55.803 -0.612 0.000 0.955 247 Q CB -0.203 28.368 28.738 -0.277 0.000 1.399 247 Q HN 0.616 nan 8.270 nan 0.000 0.551 248 F N 1.066 120.453 119.950 -0.937 0.000 2.539 248 F HA 0.230 4.757 4.527 -0.000 0.000 0.340 248 F C -0.344 175.266 175.800 -0.317 0.000 1.185 248 F CA -0.521 57.088 58.000 -0.651 0.000 1.333 248 F CB 0.492 39.362 39.000 -0.216 0.000 1.152 248 F HN 0.066 nan 8.300 nan 0.000 0.602 249 K N 2.251 122.664 120.400 0.022 0.000 2.159 249 K HA 0.692 5.012 4.320 -0.000 0.000 0.266 249 K C -0.009 176.714 176.600 0.204 0.000 0.975 249 K CA -0.374 55.871 56.287 -0.070 0.000 0.865 249 K CB 1.388 33.716 32.500 -0.287 0.000 1.087 249 K HN 1.174 nan 8.250 nan 0.000 0.446 250 G N 1.331 110.227 108.800 0.159 0.000 2.340 250 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.527 250 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.527 250 G C -1.899 173.148 174.900 0.245 0.000 1.381 250 G CA -1.010 44.241 45.100 0.253 0.000 1.001 250 G HN 0.393 nan 8.290 nan 0.000 0.626 251 K N 0.334 120.844 120.400 0.184 0.000 2.156 251 K HA 0.736 5.056 4.320 -0.000 0.000 0.271 251 K C 0.040 176.664 176.600 0.039 0.000 0.995 251 K CA -0.896 55.429 56.287 0.064 0.000 0.890 251 K CB 1.066 33.584 32.500 0.029 0.000 1.073 251 K HN 0.695 nan 8.250 nan 0.000 0.454 252 R N 4.504 124.958 120.500 -0.078 0.000 2.513 252 R HA 0.279 4.619 4.340 -0.000 0.000 0.301 252 R C -1.441 174.713 176.300 -0.244 0.000 0.968 252 R CA -0.484 55.576 56.100 -0.066 0.000 0.872 252 R CB 0.636 30.978 30.300 0.070 0.000 1.177 252 R HN 0.659 nan 8.270 nan 0.000 0.444 253 Y N 1.773 122.097 120.300 0.039 0.000 2.335 253 Y HA 0.170 4.720 4.550 -0.000 0.000 0.338 253 Y C 0.357 176.305 175.900 0.080 0.000 0.977 253 Y CA -0.849 57.286 58.100 0.059 0.000 1.114 253 Y CB 1.520 40.004 38.460 0.039 0.000 1.182 253 Y HN 0.478 nan 8.280 nan 0.000 0.463 254 D N 2.526 123.067 120.400 0.234 0.000 2.508 254 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 254 D C 0.092 176.557 176.300 0.275 0.000 1.171 254 D CA 0.041 54.185 54.000 0.241 0.000 1.006 254 D CB 0.100 41.074 40.800 0.290 0.000 1.073 254 D HN 0.643 nan 8.370 nan 0.000 0.513 255 C N 2.256 121.716 119.300 0.267 0.000 2.546 255 C HA 0.178 4.638 4.460 -0.000 0.000 0.275 255 C C 2.275 177.452 174.990 0.312 0.000 1.393 255 C CA 0.201 59.408 59.018 0.315 0.000 1.703 255 C CB -1.093 26.805 27.740 0.263 0.000 1.710 255 C HN 0.715 nan 8.230 nan 0.000 0.581 256 G N 0.500 109.472 108.800 0.285 0.000 2.712 256 G HA2 0.084 4.044 3.960 -0.000 0.000 0.212 256 G HA3 0.084 4.044 3.960 -0.000 0.000 0.212 256 G C 0.614 175.727 174.900 0.356 0.000 1.142 256 G CA 0.796 46.079 45.100 0.305 0.000 0.789 256 G HN 0.620 nan 8.290 nan 0.000 0.535 257 S N -1.050 114.838 115.700 0.313 0.000 2.532 257 S HA 0.403 4.873 4.470 -0.000 0.000 0.301 257 S C 1.014 175.764 174.600 0.251 0.000 1.083 257 S CA -0.111 58.196 58.200 0.178 0.000 1.025 257 S CB 2.050 65.326 63.200 0.127 0.000 1.056 257 S HN 0.338 nan 8.310 nan 0.000 0.494 258 V N 1.578 121.509 119.914 0.028 0.000 2.469 258 V HA -0.153 3.967 4.120 -0.000 0.000 0.251 258 V C 2.158 178.388 176.094 0.226 0.000 1.064 258 V CA 2.619 64.997 62.300 0.130 0.000 1.066 258 V CB -0.956 30.816 31.823 -0.085 0.000 0.667 258 V HN 1.091 nan 8.190 nan 0.000 0.461 259 E N 0.167 120.457 120.200 0.149 0.000 2.072 259 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 259 E C 2.124 178.841 176.600 0.194 0.000 0.985 259 E CA 1.428 57.914 56.400 0.144 0.000 0.801 259 E CB -0.688 29.072 29.700 0.101 0.000 0.750 259 E HN 0.661 nan 8.360 nan 0.000 0.452 260 G N -0.579 108.364 108.800 0.238 0.000 2.511 260 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 260 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 260 G C 1.261 176.337 174.900 0.294 0.000 1.133 260 G CA 0.563 45.831 45.100 0.281 0.000 0.792 260 G HN 0.335 nan 8.290 nan 0.000 0.539 261 Y N 1.103 121.517 120.300 0.190 0.000 2.163 261 Y HA -0.010 4.540 4.550 -0.000 0.000 0.288 261 Y C 2.510 178.465 175.900 0.092 0.000 1.136 261 Y CA 0.722 58.911 58.100 0.148 0.000 1.147 261 Y CB -0.000 38.622 38.460 0.271 0.000 0.987 261 Y HN 0.073 nan 8.280 nan 0.000 0.509 262 I N 0.528 121.178 120.570 0.133 0.000 2.252 262 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 262 I C 2.421 178.533 176.117 -0.009 0.000 1.102 262 I CA 1.716 63.028 61.300 0.019 0.000 1.385 262 I CB -1.228 36.829 38.000 0.095 0.000 1.064 262 I HN 0.384 nan 8.210 nan 0.000 0.414 263 E N 1.127 121.368 120.200 0.068 0.000 2.058 263 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 263 E C 2.285 178.860 176.600 -0.041 0.000 0.997 263 E CA 1.583 58.041 56.400 0.098 0.000 0.801 263 E CB 0.075 29.921 29.700 0.243 0.000 0.746 263 E HN 0.417 nan 8.360 nan 0.000 0.450 264 A N 0.432 123.118 122.820 -0.224 0.000 1.902 264 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 264 A C 2.376 179.746 177.584 -0.356 0.000 1.181 264 A CA 1.786 53.411 52.037 -0.686 0.000 0.623 264 A CB -0.551 18.049 19.000 -0.667 0.000 0.818 264 A HN 0.277 nan 8.150 nan 0.000 0.443 265 S N 0.367 115.907 115.700 -0.267 0.000 2.343 265 S HA -0.190 4.280 4.470 -0.000 0.000 0.219 265 S C 1.865 176.458 174.600 -0.013 0.000 1.033 265 S CA 1.785 59.887 58.200 -0.163 0.000 1.014 265 S CB -0.576 62.459 63.200 -0.276 0.000 0.915 265 S HN 0.753 nan 8.310 nan 0.000 0.435 266 N N 1.598 120.287 118.700 -0.019 0.000 2.104 266 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 266 N C 1.794 177.351 175.510 0.078 0.000 1.024 266 N CA 1.201 54.287 53.050 0.060 0.000 0.853 266 N CB -0.354 38.164 38.487 0.052 0.000 1.008 266 N HN 0.420 nan 8.380 nan 0.000 0.424 267 A N 0.032 122.862 122.820 0.017 0.000 1.908 267 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 267 A C 2.075 179.683 177.584 0.040 0.000 1.181 267 A CA 1.345 53.394 52.037 0.019 0.000 0.627 267 A CB -1.012 17.955 19.000 -0.056 0.000 0.818 267 A HN 0.521 nan 8.150 nan 0.000 0.445 268 Y N -1.377 118.877 120.300 -0.077 0.000 2.242 268 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 268 Y C 2.158 178.087 175.900 0.047 0.000 1.137 268 Y CA 1.594 59.679 58.100 -0.024 0.000 1.181 268 Y CB -0.685 37.755 38.460 -0.032 0.000 0.989 268 Y HN 0.417 nan 8.280 nan 0.000 0.527 269 Y N 1.505 121.676 120.300 -0.216 0.000 2.145 269 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 269 Y C 2.110 177.875 175.900 -0.224 0.000 1.145 269 Y CA 2.176 60.115 58.100 -0.269 0.000 1.148 269 Y CB -0.514 37.879 38.460 -0.111 0.000 0.981 269 Y HN 0.070 nan 8.280 nan 0.000 0.507 270 K N -0.097 120.195 120.400 -0.180 0.000 2.442 270 K HA -0.168 4.152 4.320 -0.000 0.000 0.199 270 K C 2.038 178.499 176.600 -0.232 0.000 1.044 270 K CA 1.074 57.229 56.287 -0.219 0.000 0.941 270 K CB 0.013 32.474 32.500 -0.065 0.000 0.759 270 K HN 0.149 nan 8.250 nan 0.000 0.472 271 K N 1.164 121.411 120.400 -0.254 0.000 2.262 271 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 271 K C 1.883 178.305 176.600 -0.297 0.000 1.058 271 K CA 0.496 56.655 56.287 -0.213 0.000 0.974 271 K CB 0.174 32.604 32.500 -0.117 0.000 0.910 271 K HN -0.048 nan 8.250 nan 0.000 0.484 272 R N 0.749 120.949 120.500 -0.501 0.000 2.120 272 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 272 R C 1.353 177.458 176.300 -0.325 0.000 1.123 272 R CA 0.324 56.154 56.100 -0.449 0.000 0.975 272 R CB -0.082 29.862 30.300 -0.593 0.000 0.866 272 R HN 0.087 nan 8.270 nan 0.000 0.446 273 L N 0.000 120.964 121.223 -0.432 0.000 2.949 273 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 273 L CA 0.000 54.612 54.840 -0.380 0.000 0.813 273 L CB 0.000 41.766 42.059 -0.488 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502