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 3ebc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK XXXXXXXXXX XAGEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NIXXSAQAPA IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.335 174.600 -0.441 0.000 1.055 2 S CA 0.000 57.952 58.200 -0.413 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 3 F N 2.921 122.908 119.950 0.062 0.000 2.720 3 F HA 0.338 4.864 4.527 -0.001 0.000 0.301 3 F C 1.668 177.470 175.800 0.004 0.000 1.103 3 F CA 0.013 58.029 58.000 0.027 0.000 1.291 3 F CB -0.113 38.915 39.000 0.046 0.000 1.086 3 F HN 0.611 nan 8.300 nan 0.000 0.592 4 I N -3.430 117.193 120.570 0.087 0.000 3.526 4 I HA 0.112 4.281 4.170 -0.001 0.000 0.294 4 I C 2.227 178.216 176.117 -0.213 0.000 1.229 4 I CA 0.309 61.593 61.300 -0.027 0.000 1.408 4 I CB -0.553 37.420 38.000 -0.046 0.000 1.127 4 I HN -0.133 nan 8.210 nan 0.000 0.439 5 K N 2.074 122.284 120.400 -0.317 0.000 2.052 5 K HA -0.127 4.192 4.320 -0.001 0.000 0.215 5 K C -0.242 176.307 176.600 -0.086 0.000 1.053 5 K CA 2.667 58.778 56.287 -0.292 0.000 0.934 5 K CB -2.043 30.419 32.500 -0.063 0.000 0.717 5 K HN 0.477 nan 8.250 nan 0.000 0.450 6 P HA -0.020 nan 4.420 nan 0.000 0.220 6 P C 1.211 178.531 177.300 0.032 0.000 1.148 6 P CA 1.328 64.438 63.100 0.016 0.000 0.803 6 P CB -0.165 31.555 31.700 0.032 0.000 0.782 7 I N -6.826 113.768 120.570 0.041 0.000 3.927 7 I HA 0.261 4.430 4.170 -0.001 0.000 0.332 7 I C 1.646 177.795 176.117 0.052 0.000 1.485 7 I CA -0.419 60.924 61.300 0.071 0.000 1.131 7 I CB -0.330 37.748 38.000 0.131 0.000 1.092 7 I HN -0.254 nan 8.210 nan 0.000 0.410 8 Y N 2.340 122.565 120.300 -0.126 0.000 2.200 8 Y HA -0.157 4.392 4.550 -0.001 0.000 0.290 8 Y C 2.718 178.548 175.900 -0.118 0.000 1.137 8 Y CA 2.613 60.605 58.100 -0.181 0.000 1.163 8 Y CB -0.753 37.523 38.460 -0.306 0.000 0.988 8 Y HN 0.409 nan 8.280 nan 0.000 0.518 9 Q N 0.440 120.061 119.800 -0.298 0.000 2.248 9 Q HA -0.244 4.095 4.340 -0.001 0.000 0.208 9 Q C 1.569 177.402 176.000 -0.278 0.000 0.984 9 Q CA 2.276 57.885 55.803 -0.323 0.000 0.875 9 Q CB -1.260 27.399 28.738 -0.132 0.000 0.910 9 Q HN 0.763 nan 8.270 nan 0.000 0.433 10 D N -0.250 120.030 120.400 -0.199 0.000 2.120 10 D HA 0.026 4.666 4.640 -0.001 0.000 0.202 10 D C 1.814 177.857 176.300 -0.429 0.000 0.972 10 D CA 1.086 54.987 54.000 -0.164 0.000 0.837 10 D CB -0.055 40.785 40.800 0.067 0.000 0.989 10 D HN 0.591 nan 8.370 nan 0.000 0.469 11 I N 0.772 121.021 120.570 -0.534 0.000 2.264 11 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 11 I C 2.049 177.893 176.117 -0.455 0.000 1.111 11 I CA 0.934 61.827 61.300 -0.677 0.000 1.382 11 I CB -0.368 37.445 38.000 -0.312 0.000 1.060 11 I HN -0.006 nan 8.210 nan 0.000 0.418 12 N N 0.675 119.071 118.700 -0.507 0.000 2.106 12 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 12 N C 1.926 177.271 175.510 -0.274 0.000 1.029 12 N CA 1.664 54.450 53.050 -0.440 0.000 0.848 12 N CB -0.042 38.035 38.487 -0.684 0.000 1.007 12 N HN 0.122 nan 8.380 nan 0.000 0.423 13 S N 0.044 115.589 115.700 -0.258 0.000 2.359 13 S HA -0.163 4.307 4.470 -0.001 0.000 0.222 13 S C 1.814 176.335 174.600 -0.132 0.000 1.038 13 S CA 1.363 59.468 58.200 -0.158 0.000 1.051 13 S CB -0.481 62.648 63.200 -0.119 0.000 0.944 13 S HN 0.423 nan 8.310 nan 0.000 0.433 14 I N 1.296 121.752 120.570 -0.190 0.000 2.286 14 I HA -0.030 4.139 4.170 -0.001 0.000 0.245 14 I C 1.851 177.926 176.117 -0.069 0.000 1.104 14 I CA 1.146 62.371 61.300 -0.126 0.000 1.397 14 I CB -0.393 37.503 38.000 -0.173 0.000 1.072 14 I HN 0.235 nan 8.210 nan 0.000 0.417 15 L N -0.121 121.041 121.223 -0.101 0.000 2.005 15 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 15 L C 1.059 177.943 176.870 0.024 0.000 1.072 15 L CA 0.525 55.365 54.840 -0.001 0.000 0.744 15 L CB -0.475 41.569 42.059 -0.024 0.000 0.895 15 L HN 0.000 nan 8.230 nan 0.000 0.433 16 I N 0.900 121.451 120.570 -0.031 0.000 2.906 16 I HA -0.172 3.997 4.170 -0.001 0.000 0.301 16 I C 1.375 177.506 176.117 0.023 0.000 1.221 16 I CA 1.234 62.525 61.300 -0.016 0.000 1.435 16 I CB 0.020 37.995 38.000 -0.042 0.000 1.345 16 I HN 0.503 nan 8.210 nan 0.000 0.558 17 G N 4.045 112.877 108.800 0.054 0.000 2.195 17 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.246 17 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.246 17 G C 0.272 175.235 174.900 0.104 0.000 0.984 17 G CA -0.439 44.702 45.100 0.069 0.000 0.633 17 G HN 0.612 nan 8.290 nan 0.000 0.525 18 Q N 1.135 121.028 119.800 0.155 0.000 2.313 18 Q HA 0.434 4.774 4.340 -0.001 0.000 0.266 18 Q C 0.025 176.166 176.000 0.235 0.000 0.989 18 Q CA 0.234 56.151 55.803 0.189 0.000 0.890 18 Q CB 0.961 29.846 28.738 0.244 0.000 1.200 18 Q HN 0.167 nan 8.270 nan 0.000 0.396 19 K N 1.295 121.761 120.400 0.110 0.000 2.098 19 K HA 0.568 4.887 4.320 -0.001 0.000 0.261 19 K C -0.562 175.985 176.600 -0.087 0.000 0.987 19 K CA -0.580 55.744 56.287 0.062 0.000 0.916 19 K CB 1.911 34.432 32.500 0.035 0.000 1.039 19 K HN 0.444 nan 8.250 nan 0.000 0.455 20 V N 1.601 121.417 119.914 -0.163 0.000 2.668 20 V HA 0.585 4.704 4.120 -0.001 0.000 0.304 20 V C 0.180 176.155 176.094 -0.197 0.000 1.071 20 V CA -0.913 61.211 62.300 -0.293 0.000 0.894 20 V CB 1.714 33.143 31.823 -0.656 0.000 1.008 20 V HN 0.991 nan 8.190 nan 0.000 0.425 34 G N -0.328 108.306 108.800 -0.278 0.000 2.259 34 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 34 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 34 G C 0.971 175.953 174.900 0.137 0.000 1.001 34 G CA 1.165 46.141 45.100 -0.206 0.000 0.627 34 G HN 0.561 nan 8.290 nan 0.000 0.501 35 E N 1.437 121.672 120.200 0.059 0.000 2.072 35 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 35 E C -0.374 176.263 176.600 0.062 0.000 0.985 35 E CA 1.519 57.973 56.400 0.090 0.000 0.801 35 E CB -0.524 29.205 29.700 0.048 0.000 0.750 35 E HN 0.435 nan 8.360 nan 0.000 0.452 36 P HA -0.122 nan 4.420 nan 0.000 0.227 36 P C 0.746 177.975 177.300 -0.118 0.000 1.145 36 P CA 0.919 63.952 63.100 -0.111 0.000 0.769 36 P CB -0.386 31.177 31.700 -0.228 0.000 0.769 37 F N -0.176 119.794 119.950 0.034 0.000 2.206 37 F HA -0.092 4.435 4.527 -0.001 0.000 0.298 37 F C 2.480 178.344 175.800 0.107 0.000 1.090 37 F CA 0.874 58.919 58.000 0.074 0.000 1.323 37 F CB -0.364 38.700 39.000 0.106 0.000 1.028 37 F HN -0.060 nan 8.300 nan 0.000 0.492 38 E N 0.732 121.104 120.200 0.286 0.000 2.160 38 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 38 E C 2.350 179.078 176.600 0.213 0.000 0.991 38 E CA 1.043 57.579 56.400 0.226 0.000 0.810 38 E CB 0.015 29.818 29.700 0.171 0.000 0.742 38 E HN 0.154 nan 8.360 nan 0.000 0.466 39 K N 0.091 120.590 120.400 0.165 0.000 2.097 39 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 39 K C 2.375 179.093 176.600 0.197 0.000 1.050 39 K CA 0.779 57.162 56.287 0.159 0.000 0.938 39 K CB -0.433 32.115 32.500 0.079 0.000 0.718 39 K HN 0.243 nan 8.250 nan 0.000 0.442 40 L N -0.120 121.207 121.223 0.173 0.000 2.156 40 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 40 L C 2.343 179.348 176.870 0.225 0.000 1.095 40 L CA 0.759 55.707 54.840 0.180 0.000 0.770 40 L CB -0.281 41.878 42.059 0.166 0.000 0.914 40 L HN 0.065 nan 8.230 nan 0.000 0.439 41 V N -0.980 119.081 119.914 0.246 0.000 2.307 41 V HA -0.338 3.782 4.120 -0.001 0.000 0.245 41 V C 2.181 178.442 176.094 0.278 0.000 1.045 41 V CA 1.875 64.325 62.300 0.249 0.000 1.024 41 V CB -0.644 31.320 31.823 0.235 0.000 0.651 41 V HN 0.405 nan 8.190 nan 0.000 0.449 42 Y N 1.666 122.063 120.300 0.160 0.000 2.070 42 Y HA -0.326 4.223 4.550 -0.000 0.000 0.280 42 Y C 2.934 178.896 175.900 0.104 0.000 1.148 42 Y CA 2.837 61.012 58.100 0.124 0.000 1.125 42 Y CB -0.351 38.172 38.460 0.105 0.000 0.975 42 Y HN 0.102 nan 8.280 nan 0.000 0.492 43 K N 0.314 120.754 120.400 0.066 0.000 2.059 43 K HA -0.299 4.020 4.320 -0.001 0.000 0.212 43 K C 2.009 178.587 176.600 -0.036 0.000 1.050 43 K CA 1.911 58.184 56.287 -0.023 0.000 0.927 43 K CB -1.498 31.053 32.500 0.086 0.000 0.714 43 K HN 0.605 nan 8.250 nan 0.000 0.447 44 F N 0.618 120.539 119.950 -0.049 0.000 2.134 44 F HA 0.002 4.528 4.527 -0.001 0.000 0.299 44 F C 1.962 177.710 175.800 -0.085 0.000 1.097 44 F CA 1.917 59.891 58.000 -0.044 0.000 1.264 44 F CB -0.111 38.891 39.000 0.005 0.000 1.001 44 F HN 0.081 nan 8.300 nan 0.000 0.479 45 L N -0.100 121.141 121.223 0.029 0.000 2.072 45 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 45 L C 2.377 179.079 176.870 -0.279 0.000 1.079 45 L CA 1.257 56.049 54.840 -0.080 0.000 0.752 45 L CB -0.648 41.438 42.059 0.044 0.000 0.906 45 L HN 0.004 nan 8.230 nan 0.000 0.436 46 K N 0.561 120.713 120.400 -0.414 0.000 2.211 46 K HA -0.194 4.126 4.320 -0.001 0.000 0.204 46 K C 1.807 178.208 176.600 -0.331 0.000 1.047 46 K CA 1.437 57.447 56.287 -0.463 0.000 0.935 46 K CB 0.056 32.153 32.500 -0.672 0.000 0.728 46 K HN 0.317 nan 8.250 nan 0.000 0.452 47 E N -1.105 118.901 120.200 -0.324 0.000 2.216 47 E HA 0.070 4.420 4.350 -0.001 0.000 0.192 47 E C 1.282 177.684 176.600 -0.329 0.000 0.973 47 E CA 0.363 56.590 56.400 -0.289 0.000 0.851 47 E CB 0.224 29.767 29.700 -0.261 0.000 0.804 47 E HN 0.242 nan 8.360 nan 0.000 0.477 48 N N -0.201 118.229 118.700 -0.451 0.000 2.282 48 N HA 0.129 4.869 4.740 -0.001 0.000 0.185 48 N C 0.023 175.374 175.510 -0.265 0.000 1.099 48 N CA 0.378 53.173 53.050 -0.425 0.000 0.878 48 N CB 0.975 39.026 38.487 -0.728 0.000 0.993 48 N HN 0.074 nan 8.380 nan 0.000 0.481 49 L N 0.583 121.660 121.223 -0.243 0.000 2.861 49 L HA 0.272 4.611 4.340 -0.001 0.000 0.290 49 L C 1.579 178.316 176.870 -0.222 0.000 1.346 49 L CA -0.069 54.660 54.840 -0.185 0.000 0.779 49 L CB 0.736 42.720 42.059 -0.124 0.000 1.143 49 L HN -0.018 nan 8.230 nan 0.000 0.548 50 S N 0.260 115.825 115.700 -0.225 0.000 2.372 50 S HA -0.254 4.215 4.470 -0.001 0.000 0.227 50 S C 1.550 175.981 174.600 -0.282 0.000 1.044 50 S CA 2.297 60.351 58.200 -0.244 0.000 1.050 50 S CB -0.069 63.017 63.200 -0.189 0.000 0.901 50 S HN 0.460 nan 8.310 nan 0.000 0.447 51 D N 0.250 120.514 120.400 -0.227 0.000 2.249 51 D HA 0.085 4.725 4.640 -0.001 0.000 0.205 51 D C 1.658 177.811 176.300 -0.245 0.000 0.962 51 D CA 0.460 54.337 54.000 -0.204 0.000 0.860 51 D CB -0.049 40.685 40.800 -0.109 0.000 0.955 51 D HN 0.398 nan 8.370 nan 0.000 0.505 52 L N 0.265 121.335 121.223 -0.255 0.000 2.313 52 L HA 0.033 4.372 4.340 -0.001 0.000 0.214 52 L C 0.854 177.581 176.870 -0.238 0.000 1.119 52 L CA 0.944 55.655 54.840 -0.214 0.000 0.809 52 L CB -0.137 41.740 42.059 -0.303 0.000 0.933 52 L HN -0.210 nan 8.230 nan 0.000 0.449 53 T N -0.551 113.731 114.554 -0.452 0.000 2.767 53 T HA 0.332 4.681 4.350 -0.001 0.000 0.288 53 T C 0.113 174.472 174.700 -0.570 0.000 0.963 53 T CA -0.154 61.748 62.100 -0.329 0.000 1.019 53 T CB 0.931 69.644 68.868 -0.258 0.000 0.923 53 T HN -0.132 nan 8.240 nan 0.000 0.468 54 F N 1.471 121.519 119.950 0.163 0.000 2.294 54 F HA 0.568 5.094 4.527 -0.001 0.000 0.241 54 F C 0.555 176.474 175.800 0.199 0.000 1.009 54 F CA -0.626 57.479 58.000 0.176 0.000 1.165 54 F CB 0.148 39.245 39.000 0.162 0.000 1.445 54 F HN 0.354 nan 8.300 nan 0.000 0.632 55 K N 0.743 121.339 120.400 0.328 0.000 2.954 55 K HA -0.148 4.171 4.320 -0.001 0.000 0.971 55 K C 0.190 176.868 176.600 0.131 0.000 1.507 55 K CA 0.105 56.477 56.287 0.141 0.000 1.220 55 K CB -0.474 31.994 32.500 -0.054 0.000 3.366 55 K HN 0.395 nan 8.250 nan 0.000 0.111 56 Q N 2.022 121.909 119.800 0.144 0.000 2.152 56 Q HA -0.258 4.082 4.340 -0.001 0.000 0.206 56 Q C 1.628 177.721 176.000 0.155 0.000 0.985 56 Q CA 2.374 58.250 55.803 0.122 0.000 0.863 56 Q CB -0.086 28.690 28.738 0.064 0.000 0.904 56 Q HN 0.663 nan 8.270 nan 0.000 0.422 57 Y N -1.305 119.061 120.300 0.110 0.000 2.395 57 Y HA 0.129 4.680 4.550 0.000 0.000 0.293 57 Y C 1.481 177.516 175.900 0.224 0.000 1.123 57 Y CA 0.783 58.981 58.100 0.163 0.000 1.227 57 Y CB -0.323 38.240 38.460 0.172 0.000 1.012 57 Y HN 0.047 nan 8.280 nan 0.000 0.552 58 E N 0.069 119.956 120.200 -0.523 0.000 2.028 58 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 58 E C 1.835 178.407 176.600 -0.047 0.000 0.988 58 E CA 1.558 57.812 56.400 -0.244 0.000 0.799 58 E CB -0.514 29.150 29.700 -0.059 0.000 0.755 58 E HN 0.627 nan 8.360 nan 0.000 0.447 59 Y N 1.238 121.400 120.300 -0.229 0.000 2.128 59 Y HA -0.273 4.276 4.550 -0.001 0.000 0.284 59 Y C 2.036 177.662 175.900 -0.456 0.000 1.154 59 Y CA 1.137 58.855 58.100 -0.637 0.000 1.149 59 Y CB -0.168 37.942 38.460 -0.583 0.000 0.976 59 Y HN -0.011 nan 8.280 nan 0.000 0.505 60 L N 1.115 122.229 121.223 -0.183 0.000 1.990 60 L HA -0.300 4.039 4.340 -0.001 0.000 0.213 60 L C 2.131 178.678 176.870 -0.540 0.000 1.072 60 L CA 1.876 56.503 54.840 -0.355 0.000 0.755 60 L CB -1.433 40.661 42.059 0.059 0.000 0.889 60 L HN 0.331 nan 8.230 nan 0.000 0.432 61 N N -0.462 118.213 118.700 -0.042 0.000 2.104 61 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 61 N C 1.628 177.104 175.510 -0.056 0.000 1.024 61 N CA 1.555 54.697 53.050 0.154 0.000 0.853 61 N CB -0.327 38.371 38.487 0.352 0.000 1.008 61 N HN 0.469 nan 8.380 nan 0.000 0.424 62 D N 0.366 120.622 120.400 -0.239 0.000 2.084 62 D HA -0.105 4.534 4.640 -0.001 0.000 0.196 62 D C 1.977 178.027 176.300 -0.417 0.000 0.985 62 D CA 0.468 54.304 54.000 -0.274 0.000 0.826 62 D CB -0.169 40.398 40.800 -0.390 0.000 0.978 62 D HN 0.049 nan 8.370 nan 0.000 0.456 63 L N -0.425 120.337 121.223 -0.768 0.000 2.079 63 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 63 L C 1.714 178.359 176.870 -0.376 0.000 1.081 63 L CA 1.643 56.044 54.840 -0.732 0.000 0.752 63 L CB -0.674 40.735 42.059 -1.083 0.000 0.896 63 L HN 0.069 nan 8.230 nan 0.000 0.433 64 F N -1.223 118.406 119.950 -0.535 0.000 2.219 64 F HA 0.024 4.550 4.527 -0.002 0.000 0.294 64 F C 2.392 178.016 175.800 -0.293 0.000 1.086 64 F CA 0.834 58.451 58.000 -0.638 0.000 1.330 64 F CB -1.057 37.008 39.000 -1.559 0.000 1.047 64 F HN 0.042 nan 8.300 nan 0.000 0.495 65 M N 0.433 120.098 119.600 0.108 0.000 2.108 65 M HA -0.219 4.261 4.480 -0.001 0.000 0.261 65 M C 1.818 178.177 176.300 0.098 0.000 1.066 65 M CA 1.745 57.193 55.300 0.246 0.000 1.107 65 M CB -0.433 32.300 32.600 0.223 0.000 1.356 65 M HN 0.026 nan 8.290 nan 0.000 0.406 66 K N -0.476 119.929 120.400 0.008 0.000 2.504 66 K HA 0.036 4.355 4.320 -0.001 0.000 0.199 66 K C -0.321 176.270 176.600 -0.015 0.000 1.028 66 K CA 0.394 56.675 56.287 -0.011 0.000 1.164 66 K CB -0.032 32.442 32.500 -0.043 0.000 0.877 66 K HN 0.262 nan 8.250 nan 0.000 0.508 67 N N 1.372 120.074 118.700 0.003 0.000 2.664 67 N HA 0.116 4.856 4.740 -0.001 0.000 0.287 67 N C -2.505 173.016 175.510 0.018 0.000 1.869 67 N CA -0.927 52.122 53.050 -0.002 0.000 0.832 67 N CB 1.731 40.205 38.487 -0.022 0.000 1.293 67 N HN 0.091 nan 8.380 nan 0.000 0.498 68 P HA -0.029 nan 4.420 nan 0.000 0.225 68 P C 1.267 178.585 177.300 0.030 0.000 1.148 68 P CA 0.702 63.839 63.100 0.062 0.000 0.779 68 P CB 0.439 32.172 31.700 0.055 0.000 0.780 69 A N -0.579 122.245 122.820 0.008 0.000 1.968 69 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 69 A C 1.142 178.713 177.584 -0.023 0.000 1.169 69 A CA 0.729 52.762 52.037 -0.006 0.000 0.638 69 A CB -0.782 18.213 19.000 -0.008 0.000 0.812 69 A HN 0.031 nan 8.150 nan 0.000 0.446 70 I N 1.397 121.946 120.570 -0.036 0.000 2.363 70 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 70 I C -0.541 175.514 176.117 -0.104 0.000 1.075 70 I CA 0.067 61.326 61.300 -0.069 0.000 1.333 70 I CB -0.128 37.827 38.000 -0.075 0.000 1.415 70 I HN 0.141 nan 8.210 nan 0.000 0.502 71 I N 4.776 125.286 120.570 -0.100 0.000 2.498 71 I HA 0.707 4.876 4.170 -0.001 0.000 0.290 71 I C 0.418 176.455 176.117 -0.132 0.000 1.032 71 I CA -0.478 60.763 61.300 -0.099 0.000 1.073 71 I CB 2.037 40.006 38.000 -0.051 0.000 1.251 71 I HN 0.734 nan 8.210 nan 0.000 0.426 72 G N 4.203 112.919 108.800 -0.141 0.000 2.699 72 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 72 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 72 G C 0.446 175.192 174.900 -0.256 0.000 1.301 72 G CA 0.024 45.026 45.100 -0.164 0.000 0.816 72 G HN 0.971 nan 8.290 nan 0.000 0.595 73 H N -0.006 118.920 119.070 -0.239 0.000 2.326 73 H HA -0.014 4.542 4.556 -0.001 0.000 0.301 73 H C 1.933 176.917 175.328 -0.574 0.000 1.081 73 H CA 1.832 57.615 56.048 -0.443 0.000 1.334 73 H CB -0.136 29.343 29.762 -0.471 0.000 1.385 73 H HN 0.549 nan 8.280 nan 0.000 0.504 74 E N 1.574 121.291 120.200 -0.805 0.000 2.051 74 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 74 E C 2.605 179.118 176.600 -0.145 0.000 0.991 74 E CA 1.184 57.360 56.400 -0.373 0.000 0.799 74 E CB -0.560 28.943 29.700 -0.329 0.000 0.748 74 E HN 0.594 nan 8.360 nan 0.000 0.449 75 A N 1.638 124.350 122.820 -0.181 0.000 1.865 75 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 75 A C 2.240 179.803 177.584 -0.037 0.000 1.191 75 A CA 1.788 53.769 52.037 -0.092 0.000 0.623 75 A CB -0.581 18.349 19.000 -0.117 0.000 0.826 75 A HN 0.124 nan 8.150 nan 0.000 0.444 76 R N -1.926 118.515 120.500 -0.098 0.000 2.105 76 R HA -0.153 4.187 4.340 -0.001 0.000 0.239 76 R C 1.950 178.473 176.300 0.373 0.000 1.135 76 R CA 1.599 57.678 56.100 -0.036 0.000 0.967 76 R CB -0.414 29.636 30.300 -0.416 0.000 0.861 76 R HN 0.632 nan 8.270 nan 0.000 0.442 77 Y N 1.032 121.438 120.300 0.177 0.000 2.352 77 Y HA -0.130 4.419 4.550 -0.001 0.000 0.292 77 Y C 1.936 177.987 175.900 0.252 0.000 1.136 77 Y CA 0.737 59.004 58.100 0.278 0.000 1.227 77 Y CB -0.227 38.327 38.460 0.157 0.000 0.991 77 Y HN 0.002 nan 8.280 nan 0.000 0.545 78 K N -0.093 120.487 120.400 0.300 0.000 2.097 78 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 78 K C 2.041 178.739 176.600 0.163 0.000 1.050 78 K CA 0.871 57.268 56.287 0.183 0.000 0.938 78 K CB -0.499 32.060 32.500 0.098 0.000 0.718 78 K HN 0.268 nan 8.250 nan 0.000 0.442 79 L N 0.210 121.515 121.223 0.137 0.000 2.283 79 L HA -0.235 4.105 4.340 -0.001 0.000 0.217 79 L C 1.961 178.798 176.870 -0.055 0.000 1.104 79 L CA 1.348 56.197 54.840 0.015 0.000 0.772 79 L CB -0.357 41.679 42.059 -0.038 0.000 0.899 79 L HN 0.155 nan 8.230 nan 0.000 0.439 80 F N -0.964 119.028 119.950 0.070 0.000 2.367 80 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 80 F C 1.573 177.370 175.800 -0.005 0.000 1.094 80 F CA 0.381 58.388 58.000 0.012 0.000 1.409 80 F CB -0.111 38.856 39.000 -0.055 0.000 1.064 80 F HN 0.117 nan 8.300 nan 0.000 0.528 81 N N 0.950 119.752 118.700 0.169 0.000 2.721 81 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 81 N C -0.521 175.032 175.510 0.072 0.000 1.072 81 N CA 1.127 54.237 53.050 0.100 0.000 0.710 81 N CB -1.199 37.339 38.487 0.085 0.000 0.993 81 N HN 0.202 nan 8.380 nan 0.000 0.547 82 S N -1.496 114.239 115.700 0.057 0.000 2.288 82 S HA 0.336 4.806 4.470 -0.001 0.000 0.258 82 S C -2.183 172.379 174.600 -0.063 0.000 0.919 82 S CA -0.736 57.459 58.200 -0.009 0.000 1.010 82 S CB 1.155 64.335 63.200 -0.032 0.000 1.231 82 S HN -0.147 nan 8.310 nan 0.000 0.403 83 P HA -0.110 nan 4.420 nan 0.000 0.216 83 P C 1.475 178.692 177.300 -0.137 0.000 1.154 83 P CA 1.716 64.755 63.100 -0.101 0.000 0.865 83 P CB 0.040 31.689 31.700 -0.084 0.000 0.789 84 T N -0.797 113.677 114.554 -0.133 0.000 2.788 84 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 84 T C 1.677 176.212 174.700 -0.274 0.000 1.044 84 T CA 0.949 62.959 62.100 -0.150 0.000 1.139 84 T CB -0.766 68.059 68.868 -0.071 0.000 0.867 84 T HN -0.025 nan 8.240 nan 0.000 0.454 85 L N 0.812 121.834 121.223 -0.335 0.000 2.131 85 L HA 0.164 4.503 4.340 -0.001 0.000 0.206 85 L C 2.161 178.704 176.870 -0.544 0.000 1.087 85 L CA 0.951 55.504 54.840 -0.480 0.000 0.767 85 L CB -0.722 41.083 42.059 -0.423 0.000 0.917 85 L HN 0.190 nan 8.230 nan 0.000 0.441 86 L N -1.120 119.769 121.223 -0.557 0.000 1.971 86 L HA -0.316 4.023 4.340 -0.001 0.000 0.215 86 L C 2.519 179.005 176.870 -0.641 0.000 1.072 86 L CA 2.267 56.579 54.840 -0.881 0.000 0.758 86 L CB -1.016 40.689 42.059 -0.591 0.000 0.889 86 L HN 0.317 nan 8.230 nan 0.000 0.433 87 F N 0.258 119.900 119.950 -0.514 0.000 2.087 87 F HA -0.315 4.212 4.527 -0.001 0.000 0.299 87 F C 2.264 177.821 175.800 -0.405 0.000 1.100 87 F CA 1.789 59.545 58.000 -0.406 0.000 1.226 87 F CB -0.440 38.370 39.000 -0.317 0.000 0.983 87 F HN 0.092 nan 8.300 nan 0.000 0.479 88 L N -0.350 120.585 121.223 -0.479 0.000 2.056 88 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 88 L C 2.042 178.621 176.870 -0.486 0.000 1.078 88 L CA 1.701 56.229 54.840 -0.519 0.000 0.749 88 L CB -0.830 40.929 42.059 -0.500 0.000 0.901 88 L HN 0.230 nan 8.230 nan 0.000 0.433 89 L N -3.092 117.828 121.223 -0.505 0.000 2.749 89 L HA 0.197 4.536 4.340 -0.001 0.000 0.242 89 L C 1.137 177.794 176.870 -0.355 0.000 1.103 89 L CA -0.146 54.475 54.840 -0.364 0.000 0.906 89 L CB 0.224 42.145 42.059 -0.230 0.000 1.228 89 L HN -0.049 nan 8.230 nan 0.000 0.517 90 S N 0.013 115.368 115.700 -0.574 0.000 2.600 90 S HA 0.244 4.713 4.470 -0.001 0.000 0.265 90 S C 1.029 175.464 174.600 -0.275 0.000 1.325 90 S CA -0.297 57.623 58.200 -0.466 0.000 1.002 90 S CB 0.733 63.488 63.200 -0.742 0.000 0.921 90 S HN 0.164 nan 8.310 nan 0.000 0.554 91 R N 1.105 121.537 120.500 -0.114 0.000 2.509 91 R HA 0.255 4.594 4.340 -0.001 0.000 0.300 91 R C 0.773 177.087 176.300 0.022 0.000 0.985 91 R CA 0.544 56.559 56.100 -0.143 0.000 1.092 91 R CB 0.005 30.049 30.300 -0.427 0.000 1.237 91 R HN 0.929 nan 8.270 nan 0.000 0.546 92 G N 1.916 110.801 108.800 0.142 0.000 2.705 92 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.686 92 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.686 92 G C 0.548 175.571 174.900 0.206 0.000 1.285 92 G CA -0.508 44.702 45.100 0.184 0.000 0.800 92 G HN -0.019 nan 8.290 nan 0.000 0.611 93 K N 0.768 121.209 120.400 0.070 0.000 2.000 93 K HA -0.224 4.095 4.320 -0.001 0.000 0.218 93 K C 3.004 179.547 176.600 -0.095 0.000 1.053 93 K CA 2.519 58.681 56.287 -0.209 0.000 0.946 93 K CB -0.982 31.254 32.500 -0.439 0.000 0.723 93 K HN 1.198 nan 8.250 nan 0.000 0.446 94 A N 1.585 124.388 122.820 -0.029 0.000 1.877 94 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 94 A C 2.535 180.205 177.584 0.142 0.000 1.186 94 A CA 2.281 54.339 52.037 0.035 0.000 0.620 94 A CB -0.770 18.248 19.000 0.030 0.000 0.822 94 A HN 0.392 nan 8.150 nan 0.000 0.443 95 A N -0.948 121.996 122.820 0.208 0.000 1.908 95 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 95 A C 2.286 180.233 177.584 0.605 0.000 1.181 95 A CA 2.355 54.635 52.037 0.404 0.000 0.627 95 A CB -1.257 17.955 19.000 0.353 0.000 0.818 95 A HN 0.447 nan 8.150 nan 0.000 0.445 96 T N -0.708 114.135 114.554 0.482 0.000 2.904 96 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 96 T C 1.863 176.691 174.700 0.212 0.000 1.059 96 T CA 1.526 63.895 62.100 0.448 0.000 1.137 96 T CB -0.134 68.955 68.868 0.367 0.000 0.879 96 T HN 0.596 nan 8.240 nan 0.000 0.467 97 E N 2.170 122.473 120.200 0.171 0.000 2.047 97 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 97 E C 1.492 178.163 176.600 0.117 0.000 0.987 97 E CA 1.060 57.535 56.400 0.124 0.000 0.799 97 E CB -0.184 29.585 29.700 0.114 0.000 0.752 97 E HN 0.298 nan 8.360 nan 0.000 0.449 98 N N -0.255 118.530 118.700 0.141 0.000 2.314 98 N HA 0.012 4.751 4.740 -0.001 0.000 0.200 98 N C -0.810 174.751 175.510 0.086 0.000 1.135 98 N CA -0.086 53.021 53.050 0.095 0.000 0.835 98 N CB -0.306 38.224 38.487 0.071 0.000 0.989 98 N HN 0.192 nan 8.380 nan 0.000 0.478 99 W N 2.944 124.201 121.300 -0.072 0.000 2.253 99 W HA 0.208 4.868 4.660 -0.001 0.000 0.322 99 W C 0.433 176.856 176.519 -0.160 0.000 1.342 99 W CA 0.119 57.335 57.345 -0.215 0.000 1.218 99 W CB 0.511 29.758 29.460 -0.355 0.000 1.205 99 W HN -0.013 nan 8.180 nan 0.000 0.551 100 S N 4.632 119.788 115.700 -0.906 0.000 2.688 100 S HA 0.384 4.853 4.470 -0.001 0.000 0.275 100 S C 0.093 173.897 174.600 -1.327 0.000 1.175 100 S CA -0.904 56.721 58.200 -0.959 0.000 0.818 100 S CB 0.827 63.803 63.200 -0.374 0.000 1.157 100 S HN 0.393 nan 8.310 nan 0.000 0.482 101 I N 0.863 120.955 120.570 -0.796 0.000 3.241 101 I HA 0.084 4.253 4.170 -0.001 0.000 0.280 101 I C 2.098 178.015 176.117 -0.335 0.000 1.320 101 I CA 1.732 62.743 61.300 -0.482 0.000 1.413 101 I CB -2.278 35.594 38.000 -0.214 0.000 1.060 101 I HN 0.975 nan 8.210 nan 0.000 0.500 102 E N 0.683 120.676 120.200 -0.346 0.000 2.562 102 E HA 0.141 4.490 4.350 -0.001 0.000 0.214 102 E C 0.560 177.015 176.600 -0.241 0.000 0.979 102 E CA -0.018 56.246 56.400 -0.227 0.000 1.002 102 E CB -0.039 29.566 29.700 -0.159 0.000 1.048 102 E HN 0.325 nan 8.360 nan 0.000 0.488 103 N N 0.086 118.556 118.700 -0.383 0.000 2.666 103 N HA 0.233 4.972 4.740 -0.001 0.000 0.253 103 N C -1.139 174.054 175.510 -0.528 0.000 1.621 103 N CA -0.220 52.632 53.050 -0.331 0.000 0.785 103 N CB -0.189 38.158 38.487 -0.234 0.000 1.332 103 N HN 0.213 nan 8.380 nan 0.000 0.514 104 L N 0.852 121.813 121.223 -0.437 0.000 2.453 104 L HA 0.479 4.818 4.340 -0.001 0.000 0.261 104 L C 0.598 177.481 176.870 0.021 0.000 1.179 104 L CA -0.589 54.029 54.840 -0.370 0.000 0.813 104 L CB 0.479 42.483 42.059 -0.092 0.000 1.110 104 L HN 0.157 nan 8.230 nan 0.000 0.466 105 F N 0.490 120.687 119.950 0.413 0.000 2.506 105 F HA 0.149 4.675 4.527 -0.002 0.000 0.351 105 F C 0.674 176.615 175.800 0.235 0.000 1.136 105 F CA -0.169 58.040 58.000 0.349 0.000 1.298 105 F CB 0.475 39.735 39.000 0.433 0.000 1.145 105 F HN 0.481 nan 8.300 nan 0.000 0.593 106 E N 0.574 120.892 120.200 0.196 0.000 2.277 106 E HA 0.153 4.503 4.350 -0.001 0.000 0.266 106 E C -1.014 175.274 176.600 -0.520 0.000 0.901 106 E CA -1.046 55.162 56.400 -0.319 0.000 0.782 106 E CB 1.800 31.397 29.700 -0.171 0.000 1.228 106 E HN 0.509 nan 8.360 nan 0.000 0.424 107 E N 2.568 122.118 120.200 -1.083 0.000 2.480 107 E HA -0.054 4.296 4.350 -0.001 0.000 0.258 107 E C -0.694 175.774 176.600 -0.220 0.000 0.984 107 E CA 0.175 56.258 56.400 -0.527 0.000 0.930 107 E CB 0.434 29.902 29.700 -0.387 0.000 0.936 107 E HN 0.164 nan 8.360 nan 0.000 0.466 108 K N 3.341 123.675 120.400 -0.110 0.000 2.118 108 K HA 0.097 4.416 4.320 -0.001 0.000 0.254 108 K C 0.379 176.949 176.600 -0.050 0.000 0.961 108 K CA -0.592 55.651 56.287 -0.073 0.000 0.876 108 K CB 1.300 33.763 32.500 -0.062 0.000 1.077 108 K HN 0.492 nan 8.250 nan 0.000 0.440 109 Q N 0.146 119.923 119.800 -0.040 0.000 2.365 109 Q HA -0.018 4.321 4.340 -0.001 0.000 0.203 109 Q C 0.487 176.470 176.000 -0.027 0.000 0.929 109 Q CA 0.771 56.558 55.803 -0.025 0.000 0.948 109 Q CB -0.103 28.624 28.738 -0.018 0.000 1.043 109 Q HN 0.570 nan 8.270 nan 0.000 0.505 110 N N -0.527 118.149 118.700 -0.039 0.000 2.235 110 N HA 0.058 4.798 4.740 -0.001 0.000 0.231 110 N C -0.910 174.557 175.510 -0.072 0.000 1.177 110 N CA -0.224 52.797 53.050 -0.048 0.000 0.874 110 N CB 0.296 38.756 38.487 -0.044 0.000 1.097 110 N HN -0.010 nan 8.380 nan 0.000 0.518 111 D N 0.954 121.314 120.400 -0.067 0.000 2.346 111 D HA 0.016 4.656 4.640 -0.001 0.000 0.236 111 D C 1.006 177.250 176.300 -0.092 0.000 1.259 111 D CA 0.481 54.430 54.000 -0.085 0.000 0.898 111 D CB 1.137 41.911 40.800 -0.043 0.000 1.178 111 D HN 0.056 nan 8.370 nan 0.000 0.457 112 T N 0.019 114.498 114.554 -0.126 0.000 2.732 112 T HA 0.084 4.433 4.350 -0.001 0.000 0.261 112 T C 0.639 175.291 174.700 -0.079 0.000 1.040 112 T CA 1.070 63.090 62.100 -0.134 0.000 1.145 112 T CB 0.109 68.855 68.868 -0.203 0.000 0.866 112 T HN 0.506 nan 8.240 nan 0.000 0.427 113 A N 0.796 123.581 122.820 -0.057 0.000 2.365 113 A HA 0.551 4.870 4.320 -0.001 0.000 0.318 113 A C 0.268 177.868 177.584 0.027 0.000 1.091 113 A CA -0.727 51.299 52.037 -0.019 0.000 0.763 113 A CB 1.115 20.097 19.000 -0.031 0.000 1.248 113 A HN 0.044 nan 8.150 nan 0.000 0.442 114 D N 0.855 121.285 120.400 0.049 0.000 2.078 114 D HA -0.014 4.625 4.640 -0.001 0.000 0.193 114 D C 0.332 176.692 176.300 0.100 0.000 0.990 114 D CA 1.908 55.953 54.000 0.075 0.000 0.827 114 D CB 0.051 40.908 40.800 0.095 0.000 0.975 114 D HN 0.571 nan 8.370 nan 0.000 0.451 115 I N 0.170 120.814 120.570 0.123 0.000 2.608 115 I HA 0.263 4.433 4.170 -0.001 0.000 0.295 115 I C -1.092 175.122 176.117 0.162 0.000 1.049 115 I CA -0.988 60.420 61.300 0.180 0.000 1.063 115 I CB 2.855 40.995 38.000 0.235 0.000 1.248 115 I HN -0.182 nan 8.210 nan 0.000 0.424 116 L N 6.811 128.159 121.223 0.208 0.000 2.341 116 L HA 0.617 4.956 4.340 -0.001 0.000 0.278 116 L C -1.344 175.691 176.870 0.275 0.000 1.005 116 L CA -0.228 54.731 54.840 0.198 0.000 0.818 116 L CB 1.539 43.676 42.059 0.131 0.000 1.259 116 L HN 0.396 nan 8.230 nan 0.000 0.418 117 L N 5.938 127.323 121.223 0.269 0.000 2.333 117 L HA 0.793 5.133 4.340 -0.001 0.000 0.280 117 L C -0.778 176.258 176.870 0.277 0.000 1.004 117 L CA -0.865 54.148 54.840 0.287 0.000 0.820 117 L CB 1.872 44.185 42.059 0.422 0.000 1.247 117 L HN 0.432 nan 8.230 nan 0.000 0.416 118 V N 1.839 121.782 119.914 0.050 0.000 2.668 118 V HA 0.797 4.916 4.120 -0.001 0.000 0.304 118 V C -1.243 174.673 176.094 -0.296 0.000 1.071 118 V CA -0.233 61.974 62.300 -0.155 0.000 0.894 118 V CB 2.065 33.669 31.823 -0.364 0.000 1.008 118 V HN 0.648 nan 8.190 nan 0.000 0.425 119 K N 3.336 123.538 120.400 -0.330 0.000 2.550 119 K HA 0.585 4.904 4.320 -0.001 0.000 0.252 119 K C -0.103 176.493 176.600 -0.006 0.000 0.943 119 K CA 0.869 57.005 56.287 -0.252 0.000 0.806 119 K CB 0.972 33.172 32.500 -0.499 0.000 1.289 119 K HN 2.653 nan 8.250 nan 0.000 0.435 120 D N 3.194 123.596 120.400 0.004 0.000 2.697 120 D HA -0.179 4.460 4.640 -0.001 0.000 0.238 120 D C 0.556 176.929 176.300 0.121 0.000 1.152 120 D CA 1.331 55.370 54.000 0.066 0.000 0.666 120 D CB -1.852 38.998 40.800 0.083 0.000 1.037 120 D HN 1.004 nan 8.370 nan 0.000 0.423 121 Q N -3.639 116.205 119.800 0.074 0.000 2.468 121 Q HA -0.207 4.132 4.340 -0.001 0.000 0.256 121 Q C 0.089 176.218 176.000 0.214 0.000 0.984 121 Q CA 1.684 57.569 55.803 0.137 0.000 1.110 121 Q CB -2.678 26.174 28.738 0.189 0.000 1.527 121 Q HN 1.386 nan 8.270 nan 0.000 0.535 122 F N 0.301 120.246 119.950 -0.007 0.000 2.495 122 F HA 0.554 5.081 4.527 -0.001 0.000 0.327 122 F C -0.626 175.186 175.800 0.019 0.000 1.103 122 F CA -1.113 56.971 58.000 0.140 0.000 0.949 122 F CB 1.111 40.248 39.000 0.228 0.000 1.142 122 F HN -0.083 nan 8.300 nan 0.000 0.457 123 Y N 3.586 123.597 120.300 -0.482 0.000 2.341 123 Y HA 0.354 4.903 4.550 -0.001 0.000 0.338 123 Y C -0.321 175.465 175.900 -0.189 0.000 0.965 123 Y CA -0.853 57.141 58.100 -0.178 0.000 1.108 123 Y CB 1.558 39.900 38.460 -0.198 0.000 1.180 123 Y HN 0.495 nan 8.280 nan 0.000 0.458 124 E N 3.851 124.205 120.200 0.257 0.000 2.149 124 E HA 0.343 4.692 4.350 -0.001 0.000 0.255 124 E C -1.575 175.122 176.600 0.162 0.000 0.888 124 E CA -0.829 55.692 56.400 0.201 0.000 0.742 124 E CB 0.767 30.606 29.700 0.231 0.000 1.164 124 E HN 0.539 nan 8.360 nan 0.000 0.422 125 L N 4.760 126.030 121.223 0.080 0.000 2.313 125 L HA 0.248 4.587 4.340 -0.001 0.000 0.282 125 L C -0.458 176.387 176.870 -0.042 0.000 1.092 125 L CA -0.017 54.831 54.840 0.013 0.000 0.831 125 L CB 0.620 42.652 42.059 -0.046 0.000 1.159 125 L HN 0.464 nan 8.230 nan 0.000 0.442 126 L N 3.922 125.153 121.223 0.014 0.000 2.349 126 L HA 0.535 4.875 4.340 -0.001 0.000 0.278 126 L C -0.775 176.115 176.870 0.032 0.000 0.996 126 L CA -0.047 54.801 54.840 0.012 0.000 0.825 126 L CB 1.343 43.475 42.059 0.123 0.000 1.243 126 L HN 0.470 nan 8.230 nan 0.000 0.412 127 D N 3.686 124.091 120.400 0.009 0.000 2.168 127 D HA 0.375 5.014 4.640 -0.001 0.000 0.246 127 D C -0.794 175.620 176.300 0.190 0.000 1.050 127 D CA -0.137 53.939 54.000 0.126 0.000 0.857 127 D CB 2.635 43.559 40.800 0.208 0.000 1.169 127 D HN 0.222 nan 8.370 nan 0.000 0.453 128 V N 3.739 123.758 119.914 0.173 0.000 2.394 128 V HA 0.229 4.348 4.120 -0.001 0.000 0.282 128 V C 0.215 176.408 176.094 0.164 0.000 1.031 128 V CA -0.528 61.883 62.300 0.186 0.000 0.881 128 V CB 1.451 33.389 31.823 0.191 0.000 0.982 128 V HN 0.281 nan 8.190 nan 0.000 0.451 129 K N 3.000 123.496 120.400 0.160 0.000 2.203 129 K HA 0.723 5.043 4.320 -0.001 0.000 0.251 129 K C -0.194 176.500 176.600 0.155 0.000 0.944 129 K CA -0.488 55.877 56.287 0.130 0.000 0.829 129 K CB 2.175 34.724 32.500 0.083 0.000 1.125 129 K HN 0.841 nan 8.250 nan 0.000 0.430 130 T N -0.621 114.047 114.554 0.191 0.000 2.900 130 T HA 0.833 5.182 4.350 -0.001 0.000 0.295 130 T C -0.347 174.503 174.700 0.250 0.000 1.044 130 T CA -1.079 61.183 62.100 0.270 0.000 0.995 130 T CB 2.068 71.208 68.868 0.454 0.000 1.072 130 T HN 0.726 nan 8.240 nan 0.000 0.473 131 R N 0.996 121.497 120.500 0.001 0.000 2.716 131 R HA 0.564 4.903 4.340 -0.001 0.000 0.271 131 R C -0.762 174.675 176.300 -1.438 0.000 1.028 131 R CA -1.050 54.832 56.100 -0.363 0.000 0.883 131 R CB 0.779 30.959 30.300 -0.201 0.000 1.250 131 R HN 0.488 nan 8.270 nan 0.000 0.465 132 N N 0.222 118.118 118.700 -1.339 0.000 2.383 132 N HA 0.396 5.135 4.740 -0.001 0.000 0.288 132 N C -0.051 175.079 175.510 -0.635 0.000 1.320 132 N CA 0.007 52.263 53.050 -1.324 0.000 0.941 132 N CB 0.402 38.413 38.487 -0.793 0.000 1.078 132 N HN 0.571 nan 8.380 nan 0.000 0.509 137 A N 1.040 123.823 122.820 -0.061 0.000 2.257 137 A HA 0.783 5.103 4.320 -0.001 0.000 0.289 137 A C 0.053 177.749 177.584 0.187 0.000 1.095 137 A CA -0.413 51.645 52.037 0.036 0.000 0.836 137 A CB 0.297 19.299 19.000 0.003 0.000 1.111 137 A HN 0.570 nan 8.150 nan 0.000 0.497 138 Q N 0.426 120.298 119.800 0.120 0.000 2.330 138 Q HA 0.429 4.769 4.340 -0.001 0.000 0.279 138 Q C 0.214 176.178 176.000 -0.061 0.000 1.024 138 Q CA 0.652 56.492 55.803 0.061 0.000 0.900 138 Q CB 0.379 29.130 28.738 0.021 0.000 1.221 138 Q HN 0.794 nan 8.270 nan 0.000 0.396 139 A N 5.182 127.807 122.820 -0.326 0.000 2.484 139 A HA 0.289 4.608 4.320 -0.001 0.000 0.268 139 A C -1.935 175.438 177.584 -0.353 0.000 1.114 139 A CA -1.055 50.526 52.037 -0.761 0.000 0.780 139 A CB -0.532 18.122 19.000 -0.577 0.000 1.061 139 A HN 0.536 nan 8.150 nan 0.000 0.505 140 P HA 0.331 nan 4.420 nan 0.000 0.274 140 P C -0.031 177.128 177.300 -0.235 0.000 1.246 140 P CA -0.207 62.778 63.100 -0.192 0.000 0.795 140 P CB 0.853 32.468 31.700 -0.141 0.000 1.006 141 A N 1.918 124.640 122.820 -0.163 0.000 2.498 141 A HA 0.216 4.535 4.320 -0.001 0.000 0.239 141 A C 1.161 178.594 177.584 -0.251 0.000 1.068 141 A CA 0.037 51.971 52.037 -0.171 0.000 0.766 141 A CB -0.541 18.402 19.000 -0.094 0.000 1.003 141 A HN 0.428 nan 8.150 nan 0.000 0.497 142 I N 1.128 121.517 120.570 -0.303 0.000 3.744 142 I HA 0.257 4.426 4.170 -0.001 0.000 0.240 142 I C 0.200 176.236 176.117 -0.136 0.000 1.096 142 I CA 0.859 61.944 61.300 -0.359 0.000 1.558 142 I CB -1.199 36.362 38.000 -0.732 0.000 1.531 142 I HN 0.619 nan 8.210 nan 0.000 0.459 143 I N -1.413 119.099 120.570 -0.098 0.000 2.894 143 I HA 0.319 4.488 4.170 -0.001 0.000 0.302 143 I C 0.253 176.348 176.117 -0.037 0.000 1.188 143 I CA -0.925 60.346 61.300 -0.048 0.000 1.014 143 I CB 1.499 39.484 38.000 -0.025 0.000 1.242 143 I HN -0.010 nan 8.210 nan 0.000 0.430 144 S N 2.731 118.418 115.700 -0.020 0.000 2.596 144 S HA 0.267 4.736 4.470 -0.001 0.000 0.298 144 S C 1.493 176.112 174.600 0.032 0.000 1.255 144 S CA 0.133 58.343 58.200 0.017 0.000 1.083 144 S CB 0.527 63.763 63.200 0.061 0.000 0.837 144 S HN 0.983 nan 8.310 nan 0.000 0.499 145 A N 5.219 128.063 122.820 0.041 0.000 1.986 145 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 145 A C 1.816 179.409 177.584 0.015 0.000 1.171 145 A CA 1.928 54.045 52.037 0.132 0.000 0.640 145 A CB -1.056 18.001 19.000 0.095 0.000 0.811 145 A HN 1.109 nan 8.150 nan 0.000 0.451 146 Y N 0.294 120.541 120.300 -0.087 0.000 2.286 146 Y HA -0.051 4.498 4.550 -0.001 0.000 0.293 146 Y C 2.229 178.060 175.900 -0.115 0.000 1.124 146 Y CA 1.799 59.770 58.100 -0.215 0.000 1.178 146 Y CB -0.446 38.083 38.460 0.115 0.000 1.010 146 Y HN 0.331 nan 8.280 nan 0.000 0.536 147 K N -0.120 120.224 120.400 -0.093 0.000 2.063 147 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 147 K C 2.106 178.695 176.600 -0.019 0.000 1.048 147 K CA 1.557 57.817 56.287 -0.046 0.000 0.928 147 K CB -0.472 32.019 32.500 -0.016 0.000 0.713 147 K HN 0.348 nan 8.250 nan 0.000 0.442 148 L N 0.588 121.767 121.223 -0.073 0.000 2.141 148 L HA -0.068 4.272 4.340 -0.001 0.000 0.209 148 L C 2.236 179.040 176.870 -0.110 0.000 1.094 148 L CA 1.913 56.683 54.840 -0.118 0.000 0.763 148 L CB -1.086 40.802 42.059 -0.285 0.000 0.908 148 L HN 0.340 nan 8.230 nan 0.000 0.437 149 A N -0.719 122.013 122.820 -0.146 0.000 1.930 149 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 149 A C 2.092 179.584 177.584 -0.154 0.000 1.175 149 A CA 1.378 53.334 52.037 -0.135 0.000 0.627 149 A CB -0.301 18.247 19.000 -0.753 0.000 0.815 149 A HN 0.576 nan 8.150 nan 0.000 0.443 150 Q N -0.966 118.642 119.800 -0.319 0.000 2.083 150 Q HA -0.093 4.246 4.340 -0.001 0.000 0.198 150 Q C 2.177 177.914 176.000 -0.439 0.000 0.969 150 Q CA 1.735 57.254 55.803 -0.474 0.000 0.838 150 Q CB -0.411 27.826 28.738 -0.836 0.000 0.900 150 Q HN 0.640 nan 8.270 nan 0.000 0.436 151 T N 0.648 115.053 114.554 -0.248 0.000 2.635 151 T HA -0.246 4.103 4.350 -0.001 0.000 0.267 151 T C 2.071 176.801 174.700 0.051 0.000 1.040 151 T CA 1.455 63.533 62.100 -0.036 0.000 1.156 151 T CB -0.590 68.370 68.868 0.154 0.000 0.863 151 T HN 0.391 nan 8.240 nan 0.000 0.430 152 C N 1.488 120.853 119.300 0.109 0.000 2.413 152 C HA -0.010 4.449 4.460 -0.001 0.000 0.276 152 C C 3.248 178.311 174.990 0.122 0.000 1.236 152 C CA 0.466 59.596 59.018 0.186 0.000 1.735 152 C CB -1.510 26.395 27.740 0.276 0.000 2.031 152 C HN 0.685 nan 8.230 nan 0.000 0.474 153 A N 0.303 123.147 122.820 0.040 0.000 1.902 153 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 153 A C 2.149 179.714 177.584 -0.032 0.000 1.181 153 A CA 1.759 53.803 52.037 0.011 0.000 0.623 153 A CB -0.473 18.506 19.000 -0.035 0.000 0.818 153 A HN 0.702 nan 8.150 nan 0.000 0.443 154 K N -0.999 119.336 120.400 -0.107 0.000 2.097 154 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 154 K C 2.060 178.610 176.600 -0.082 0.000 1.050 154 K CA 1.550 57.759 56.287 -0.131 0.000 0.938 154 K CB -0.264 32.099 32.500 -0.228 0.000 0.718 154 K HN 0.488 nan 8.250 nan 0.000 0.442 155 M N 0.279 119.866 119.600 -0.020 0.000 2.149 155 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 155 M C 1.981 178.157 176.300 -0.206 0.000 1.064 155 M CA 1.571 56.836 55.300 -0.059 0.000 1.102 155 M CB -0.205 32.451 32.600 0.094 0.000 1.369 155 M HN 0.139 nan 8.290 nan 0.000 0.408 156 I N -0.534 120.049 120.570 0.022 0.000 2.296 156 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 156 I C 1.843 177.967 176.117 0.013 0.000 1.087 156 I CA 0.809 62.189 61.300 0.134 0.000 1.393 156 I CB -0.499 37.640 38.000 0.232 0.000 1.093 156 I HN 0.161 nan 8.210 nan 0.000 0.421 157 D N 1.229 121.623 120.400 -0.009 0.000 2.149 157 D HA -0.187 4.452 4.640 -0.001 0.000 0.194 157 D C 1.366 177.631 176.300 -0.058 0.000 1.001 157 D CA 1.364 55.351 54.000 -0.022 0.000 0.849 157 D CB -0.407 40.372 40.800 -0.034 0.000 0.939 157 D HN 0.433 nan 8.370 nan 0.000 0.449 158 N N -0.041 118.589 118.700 -0.117 0.000 2.230 158 N HA 0.012 4.752 4.740 -0.001 0.000 0.202 158 N C 0.526 175.896 175.510 -0.233 0.000 1.119 158 N CA 0.520 53.488 53.050 -0.136 0.000 0.851 158 N CB 0.772 39.189 38.487 -0.117 0.000 0.990 158 N HN 0.159 nan 8.380 nan 0.000 0.497 159 K N 1.645 121.818 120.400 -0.379 0.000 3.078 159 K HA -0.222 4.098 4.320 -0.001 0.000 0.261 159 K C -0.131 175.972 176.600 -0.827 0.000 0.947 159 K CA 1.424 57.285 56.287 -0.710 0.000 0.702 159 K CB -2.817 29.571 32.500 -0.187 0.000 1.318 159 K HN 0.577 nan 8.250 nan 0.000 0.473 160 E N -0.240 119.475 120.200 -0.807 0.000 2.026 160 E HA 0.416 4.765 4.350 -0.001 0.000 0.253 160 E C -0.218 176.131 176.600 -0.417 0.000 1.056 160 E CA -0.543 55.608 56.400 -0.415 0.000 0.927 160 E CB -0.109 29.499 29.700 -0.153 0.000 1.172 160 E HN 0.529 nan 8.360 nan 0.000 0.445 161 F N 0.240 120.171 119.950 -0.032 0.000 2.721 161 F HA 0.131 4.657 4.527 -0.001 0.000 0.301 161 F C 1.824 177.554 175.800 -0.115 0.000 1.096 161 F CA 0.128 58.061 58.000 -0.111 0.000 1.308 161 F CB 0.516 39.474 39.000 -0.069 0.000 1.086 161 F HN 0.366 nan 8.300 nan 0.000 0.587 162 D N 0.082 120.554 120.400 0.120 0.000 2.696 162 D HA 0.419 5.058 4.640 -0.001 0.000 0.269 162 D C 1.251 177.720 176.300 0.281 0.000 1.319 162 D CA 0.160 54.269 54.000 0.181 0.000 0.826 162 D CB -0.252 40.651 40.800 0.171 0.000 1.086 162 D HN 0.163 nan 8.370 nan 0.000 0.481 163 L N -0.822 120.469 121.223 0.114 0.000 2.500 163 L HA 0.515 4.855 4.340 -0.001 0.000 0.219 163 L C -0.081 176.666 176.870 -0.205 0.000 1.057 163 L CA 0.589 55.498 54.840 0.115 0.000 0.854 163 L CB 0.277 42.456 42.059 0.199 0.000 1.078 163 L HN 0.419 nan 8.230 nan 0.000 0.480 164 F N -2.684 117.013 119.950 -0.422 0.000 2.678 164 F HA 0.676 5.203 4.527 -0.001 0.000 0.308 164 F C -1.370 174.370 175.800 -0.100 0.000 1.118 164 F CA -1.211 56.475 58.000 -0.523 0.000 0.959 164 F CB 0.665 39.526 39.000 -0.231 0.000 1.305 164 F HN -0.309 nan 8.300 nan 0.000 0.443 165 D N 2.040 122.465 120.400 0.042 0.000 2.433 165 D HA 0.565 5.205 4.640 -0.001 0.000 0.236 165 D C -0.860 175.478 176.300 0.064 0.000 1.026 165 D CA -0.257 53.858 54.000 0.193 0.000 0.884 165 D CB 3.107 44.032 40.800 0.208 0.000 1.384 165 D HN 0.607 nan 8.370 nan 0.000 0.477 166 I N 2.376 122.766 120.570 -0.300 0.000 2.390 166 I HA 0.238 4.407 4.170 -0.001 0.000 0.283 166 I C -0.339 175.360 176.117 -0.695 0.000 1.016 166 I CA -0.658 60.364 61.300 -0.462 0.000 1.151 166 I CB 0.795 38.468 38.000 -0.545 0.000 1.293 166 I HN -0.002 nan 8.210 nan 0.000 0.458 167 N N 5.343 123.670 118.700 -0.621 0.000 2.457 167 N HA 0.616 5.356 4.740 -0.001 0.000 0.290 167 N C -1.282 173.726 175.510 -0.837 0.000 1.232 167 N CA -0.603 52.054 53.050 -0.655 0.000 0.852 167 N CB 1.852 40.229 38.487 -0.183 0.000 1.313 167 N HN 0.269 nan 8.380 nan 0.000 0.522 168 Y N -0.577 119.650 120.300 -0.123 0.000 2.524 168 Y HA 0.554 5.103 4.550 -0.001 0.000 0.347 168 Y C -0.452 175.491 175.900 0.071 0.000 1.005 168 Y CA -0.828 57.270 58.100 -0.004 0.000 1.025 168 Y CB 2.156 40.620 38.460 0.007 0.000 1.275 168 Y HN 0.124 nan 8.280 nan 0.000 0.460 169 L N 2.361 123.765 121.223 0.301 0.000 2.381 169 L HA 0.485 4.825 4.340 -0.001 0.000 0.274 169 L C -0.898 176.104 176.870 0.221 0.000 0.988 169 L CA -0.582 54.428 54.840 0.283 0.000 0.824 169 L CB 2.054 44.284 42.059 0.284 0.000 1.263 169 L HN 0.772 nan 8.230 nan 0.000 0.410 170 E N 3.319 123.631 120.200 0.186 0.000 2.179 170 E HA 0.491 4.840 4.350 -0.001 0.000 0.275 170 E C -1.659 174.999 176.600 0.096 0.000 0.945 170 E CA -0.684 55.794 56.400 0.130 0.000 0.792 170 E CB 2.151 31.911 29.700 0.100 0.000 1.125 170 E HN 0.329 nan 8.360 nan 0.000 0.397 171 V N 4.315 124.262 119.914 0.055 0.000 2.326 171 V HA 0.215 4.334 4.120 -0.001 0.000 0.281 171 V C -1.031 174.997 176.094 -0.111 0.000 1.015 171 V CA -0.905 61.371 62.300 -0.041 0.000 0.823 171 V CB 1.354 33.130 31.823 -0.079 0.000 1.009 171 V HN 0.686 nan 8.190 nan 0.000 0.436 172 D N 5.936 126.241 120.400 -0.159 0.000 2.313 172 D HA 0.410 5.049 4.640 -0.001 0.000 0.239 172 D C -0.304 175.869 176.300 -0.212 0.000 1.142 172 D CA 0.001 53.851 54.000 -0.251 0.000 0.847 172 D CB 0.813 41.501 40.800 -0.186 0.000 1.082 172 D HN 0.618 nan 8.370 nan 0.000 0.480 173 W N 1.927 123.135 121.300 -0.154 0.000 2.706 173 W HA 0.578 5.238 4.660 -0.001 0.000 0.346 173 W C -0.347 176.164 176.519 -0.013 0.000 1.071 173 W CA -1.078 56.209 57.345 -0.097 0.000 1.206 173 W CB 0.619 30.058 29.460 -0.034 0.000 1.413 173 W HN 0.294 nan 8.180 nan 0.000 0.542 174 E N 1.477 121.885 120.200 0.347 0.000 2.227 174 E HA 0.525 4.874 4.350 -0.001 0.000 0.268 174 E C -1.577 175.263 176.600 0.400 0.000 0.907 174 E CA -1.056 55.520 56.400 0.293 0.000 0.786 174 E CB 2.451 32.222 29.700 0.119 0.000 1.191 174 E HN 0.314 nan 8.360 nan 0.000 0.411 175 L N 2.505 123.945 121.223 0.362 0.000 2.367 175 L HA 0.267 4.606 4.340 -0.001 0.000 0.275 175 L C -0.718 176.240 176.870 0.148 0.000 1.129 175 L CA 0.392 55.380 54.840 0.246 0.000 0.839 175 L CB 0.192 42.385 42.059 0.223 0.000 1.133 175 L HN 0.774 nan 8.230 nan 0.000 0.453 176 N N 4.082 122.847 118.700 0.109 0.000 2.762 176 N HA 0.394 5.133 4.740 -0.001 0.000 0.252 176 N C 0.421 175.962 175.510 0.051 0.000 1.269 176 N CA 0.407 53.503 53.050 0.076 0.000 0.799 176 N CB 0.569 39.102 38.487 0.076 0.000 1.173 176 N HN 0.973 nan 8.380 nan 0.000 0.516 177 G N 1.393 110.221 108.800 0.045 0.000 2.595 177 G HA2 -0.499 3.460 3.960 -0.001 0.000 0.297 177 G HA3 -0.499 3.460 3.960 -0.001 0.000 0.297 177 G C 0.753 175.666 174.900 0.022 0.000 1.181 177 G CA 0.809 45.928 45.100 0.031 0.000 0.963 177 G HN 0.554 nan 8.290 nan 0.000 0.541 178 E N 0.949 121.156 120.200 0.011 0.000 2.230 178 E HA 0.338 4.687 4.350 -0.001 0.000 0.192 178 E C 1.094 177.684 176.600 -0.017 0.000 0.987 178 E CA 1.906 58.304 56.400 -0.003 0.000 0.841 178 E CB -0.387 29.309 29.700 -0.008 0.000 0.783 178 E HN 1.110 nan 8.360 nan 0.000 0.481 179 D N -1.567 118.829 120.400 -0.007 0.000 2.374 179 D HA 0.525 5.164 4.640 -0.001 0.000 0.239 179 D C -0.813 175.492 176.300 0.007 0.000 0.991 179 D CA -1.051 52.935 54.000 -0.024 0.000 0.960 179 D CB 1.139 41.925 40.800 -0.023 0.000 1.284 179 D HN 0.052 nan 8.370 nan 0.000 0.512 180 L N 0.363 121.578 121.223 -0.012 0.000 2.307 180 L HA 0.517 4.857 4.340 -0.001 0.000 0.284 180 L C -0.346 176.669 176.870 0.241 0.000 1.023 180 L CA -1.102 53.787 54.840 0.082 0.000 0.810 180 L CB 1.625 43.605 42.059 -0.131 0.000 1.231 180 L HN 0.438 nan 8.230 nan 0.000 0.423 181 V N 3.695 123.793 119.914 0.306 0.000 2.409 181 V HA 0.369 4.488 4.120 -0.001 0.000 0.291 181 V C -0.131 176.136 176.094 0.288 0.000 1.020 181 V CA -0.796 61.680 62.300 0.294 0.000 0.848 181 V CB 1.458 33.382 31.823 0.168 0.000 0.990 181 V HN 0.980 nan 8.190 nan 0.000 0.430 182 C N 6.275 125.733 119.300 0.263 0.000 2.590 182 C HA 0.317 4.776 4.460 -0.001 0.000 0.411 182 C C 1.456 176.456 174.990 0.018 0.000 1.420 182 C CA 0.675 59.677 59.018 -0.026 0.000 1.643 182 C CB -0.187 27.459 27.740 -0.156 0.000 2.528 182 C HN 0.865 nan 8.230 nan 0.000 0.606 183 V N 5.015 124.918 119.914 -0.018 0.000 2.806 183 V HA 0.215 4.335 4.120 -0.001 0.000 0.239 183 V C 1.110 177.183 176.094 -0.034 0.000 1.113 183 V CA 1.531 63.824 62.300 -0.012 0.000 1.137 183 V CB 0.447 32.263 31.823 -0.012 0.000 0.865 183 V HN 1.015 nan 8.190 nan 0.000 0.482 184 S N -0.648 115.019 115.700 -0.055 0.000 2.794 184 S HA 0.762 5.231 4.470 -0.001 0.000 0.299 184 S C -0.506 174.075 174.600 -0.032 0.000 1.179 184 S CA 0.054 58.231 58.200 -0.038 0.000 0.838 184 S CB 2.254 65.438 63.200 -0.026 0.000 1.206 184 S HN 0.458 nan 8.310 nan 0.000 0.523 185 T N -1.873 112.698 114.554 0.029 0.000 2.864 185 T HA 0.832 5.181 4.350 -0.001 0.000 0.299 185 T C -0.885 173.945 174.700 0.217 0.000 1.166 185 T CA -0.681 61.483 62.100 0.107 0.000 1.007 185 T CB 1.403 70.356 68.868 0.141 0.000 1.219 185 T HN 0.778 nan 8.240 nan 0.000 0.506 186 S N 0.410 116.251 115.700 0.235 0.000 2.570 186 S HA 0.816 5.286 4.470 -0.001 0.000 0.286 186 S C -1.745 172.950 174.600 0.158 0.000 1.099 186 S CA -0.804 57.523 58.200 0.212 0.000 0.913 186 S CB 1.582 64.845 63.200 0.106 0.000 1.085 186 S HN 0.779 nan 8.310 nan 0.000 0.480 187 F N 1.410 121.215 119.950 -0.242 0.000 2.540 187 F HA 0.814 5.340 4.527 -0.001 0.000 0.317 187 F C -0.637 175.058 175.800 -0.175 0.000 1.104 187 F CA -0.412 57.353 58.000 -0.392 0.000 0.913 187 F CB 1.237 39.597 39.000 -1.066 0.000 1.170 187 F HN 0.812 nan 8.300 nan 0.000 0.450 188 A N 4.404 126.661 122.820 -0.938 0.000 2.594 188 A HA 0.692 5.011 4.320 -0.001 0.000 0.295 188 A C -1.762 175.404 177.584 -0.697 0.000 1.071 188 A CA -0.840 50.817 52.037 -0.633 0.000 0.685 188 A CB 1.586 20.460 19.000 -0.209 0.000 1.285 188 A HN 0.714 nan 8.150 nan 0.000 0.405 189 E N 1.105 121.041 120.200 -0.440 0.000 2.176 189 E HA 0.339 4.688 4.350 -0.001 0.000 0.267 189 E C 0.309 176.780 176.600 -0.215 0.000 0.893 189 E CA -0.829 55.369 56.400 -0.337 0.000 0.761 189 E CB 2.174 31.725 29.700 -0.248 0.000 1.133 189 E HN 0.563 nan 8.360 nan 0.000 0.409 190 L N 2.700 123.772 121.223 -0.251 0.000 2.046 190 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 190 L C 1.308 177.843 176.870 -0.558 0.000 1.077 190 L CA 1.848 56.522 54.840 -0.277 0.000 0.747 190 L CB -0.238 41.586 42.059 -0.392 0.000 0.896 190 L HN 0.622 nan 8.230 nan 0.000 0.432 191 F N -0.984 118.576 119.950 -0.650 0.000 2.816 191 F HA 0.014 4.540 4.527 -0.001 0.000 0.302 191 F C 2.077 177.538 175.800 -0.565 0.000 1.178 191 F CA 0.149 57.465 58.000 -1.141 0.000 1.421 191 F CB -0.045 38.437 39.000 -0.863 0.000 1.114 191 F HN 0.081 nan 8.300 nan 0.000 0.573 192 K N 0.188 120.548 120.400 -0.066 0.000 2.402 192 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 192 K C 0.886 177.619 176.600 0.222 0.000 1.077 192 K CA -0.001 56.372 56.287 0.143 0.000 1.051 192 K CB 0.447 32.980 32.500 0.056 0.000 0.907 192 K HN 0.128 nan 8.250 nan 0.000 0.554 193 S N 0.821 116.632 115.700 0.186 0.000 2.592 193 S HA 0.092 4.561 4.470 -0.001 0.000 0.271 193 S C -0.041 174.728 174.600 0.282 0.000 1.326 193 S CA -0.745 57.554 58.200 0.164 0.000 1.024 193 S CB 1.391 64.604 63.200 0.023 0.000 0.921 193 S HN 0.159 nan 8.310 nan 0.000 0.527 194 E N 2.487 122.777 120.200 0.150 0.000 2.166 194 E HA 0.291 4.640 4.350 -0.001 0.000 0.279 194 E C -2.048 174.482 176.600 -0.118 0.000 1.095 194 E CA -2.187 54.268 56.400 0.091 0.000 0.888 194 E CB 0.747 30.499 29.700 0.086 0.000 1.041 194 E HN 0.358 nan 8.360 nan 0.000 0.414 195 P HA -0.195 nan 4.420 nan 0.000 0.216 195 P C 0.830 177.804 177.300 -0.544 0.000 1.150 195 P CA 1.700 64.481 63.100 -0.532 0.000 0.843 195 P CB 0.091 31.250 31.700 -0.901 0.000 0.787 196 S N -1.386 114.027 115.700 -0.478 0.000 2.603 196 S HA -0.047 4.422 4.470 -0.001 0.000 0.229 196 S C 1.432 175.733 174.600 -0.499 0.000 0.972 196 S CA 0.628 58.455 58.200 -0.621 0.000 0.935 196 S CB -0.767 62.315 63.200 -0.196 0.000 0.769 196 S HN 0.135 nan 8.310 nan 0.000 0.536 197 E N 0.518 120.533 120.200 -0.307 0.000 2.452 197 E HA 0.224 4.573 4.350 -0.001 0.000 0.197 197 E C -0.363 176.212 176.600 -0.043 0.000 1.022 197 E CA -0.128 56.200 56.400 -0.119 0.000 0.890 197 E CB -0.122 29.538 29.700 -0.066 0.000 0.918 197 E HN 0.394 nan 8.360 nan 0.000 0.496 198 L N 2.191 123.353 121.223 -0.103 0.000 2.500 198 L HA -0.005 4.335 4.340 -0.001 0.000 0.272 198 L C -0.116 176.931 176.870 0.295 0.000 1.149 198 L CA -0.068 54.857 54.840 0.141 0.000 0.897 198 L CB -0.827 41.367 42.059 0.224 0.000 1.178 198 L HN 0.034 nan 8.230 nan 0.000 0.473 199 Y N 5.111 125.517 120.300 0.176 0.000 2.436 199 Y HA 0.372 4.921 4.550 -0.001 0.000 0.336 199 Y C 0.171 176.112 175.900 0.067 0.000 1.049 199 Y CA -0.331 57.849 58.100 0.133 0.000 1.294 199 Y CB 0.342 38.854 38.460 0.087 0.000 1.179 199 Y HN 0.452 nan 8.280 nan 0.000 0.520 200 I N 7.059 127.194 120.570 -0.725 0.000 2.307 200 I HA 0.125 4.294 4.170 -0.001 0.000 0.289 200 I C -0.191 175.274 176.117 -1.087 0.000 1.021 200 I CA -0.595 60.233 61.300 -0.787 0.000 1.224 200 I CB 0.600 38.078 38.000 -0.869 0.000 1.376 200 I HN 0.604 nan 8.210 nan 0.000 0.470 201 N N 6.228 124.540 118.700 -0.647 0.000 2.439 201 N HA 0.072 4.812 4.740 -0.001 0.000 0.243 201 N C 0.429 175.820 175.510 -0.198 0.000 1.088 201 N CA -0.091 52.790 53.050 -0.281 0.000 0.940 201 N CB 0.489 39.008 38.487 0.052 0.000 1.180 201 N HN 0.499 nan 8.380 nan 0.000 0.505 202 W N 2.971 124.244 121.300 -0.045 0.000 2.358 202 W HA -0.075 4.584 4.660 -0.002 0.000 0.303 202 W C 2.193 178.735 176.519 0.037 0.000 1.208 202 W CA 1.214 58.560 57.345 0.002 0.000 1.274 202 W CB -0.170 29.287 29.460 -0.006 0.000 1.138 202 W HN 0.689 nan 8.180 nan 0.000 0.515 203 A N 0.288 123.282 122.820 0.290 0.000 1.930 203 A HA 0.138 4.458 4.320 -0.001 0.000 0.217 203 A C 1.631 179.292 177.584 0.127 0.000 1.175 203 A CA 1.318 53.474 52.037 0.198 0.000 0.627 203 A CB -1.094 18.023 19.000 0.194 0.000 0.815 203 A HN 0.089 nan 8.150 nan 0.000 0.443 204 A N -0.974 121.908 122.820 0.104 0.000 3.063 204 A HA 0.538 4.857 4.320 -0.001 0.000 0.263 204 A C 1.086 178.696 177.584 0.042 0.000 1.736 204 A CA 0.607 52.682 52.037 0.063 0.000 1.408 204 A CB -1.663 17.369 19.000 0.053 0.000 1.108 204 A HN 2.083 nan 8.150 nan 0.000 0.621 205 A N 1.070 123.926 122.820 0.060 0.000 2.872 205 A HA -0.226 4.093 4.320 -0.001 0.000 0.273 205 A C 1.086 178.703 177.584 0.056 0.000 1.442 205 A CA 1.051 53.123 52.037 0.058 0.000 0.801 205 A CB -2.652 16.368 19.000 0.033 0.000 1.031 205 A HN 1.799 nan 8.150 nan 0.000 0.582 206 M N -2.651 116.984 119.600 0.059 0.000 2.612 206 M HA -0.222 4.257 4.480 -0.001 0.000 0.194 206 M C 0.021 176.229 176.300 -0.153 0.000 0.530 206 M CA 1.450 56.724 55.300 -0.045 0.000 0.548 206 M CB -1.525 31.144 32.600 0.116 0.000 2.013 206 M HN 0.682 nan 8.290 nan 0.000 0.711 207 Q N 1.599 121.332 119.800 -0.112 0.000 2.304 207 Q HA 0.455 4.795 4.340 -0.001 0.000 0.260 207 Q C 0.123 176.032 176.000 -0.152 0.000 0.965 207 Q CA 0.052 55.793 55.803 -0.103 0.000 0.898 207 Q CB 1.029 29.725 28.738 -0.069 0.000 1.196 207 Q HN 0.694 nan 8.270 nan 0.000 0.402 208 I N 0.730 121.234 120.570 -0.110 0.000 2.496 208 I HA 0.126 4.295 4.170 -0.001 0.000 0.285 208 I C -0.627 175.435 176.117 -0.092 0.000 1.080 208 I CA -0.187 61.078 61.300 -0.060 0.000 1.404 208 I CB 0.591 38.642 38.000 0.085 0.000 1.403 208 I HN 0.414 nan 8.210 nan 0.000 0.539 209 Q N 7.246 127.059 119.800 0.022 0.000 2.333 209 Q HA 0.652 4.991 4.340 -0.001 0.000 0.267 209 Q C -1.299 174.715 176.000 0.024 0.000 1.012 209 Q CA -0.582 55.178 55.803 -0.072 0.000 0.824 209 Q CB 2.315 31.059 28.738 0.011 0.000 1.290 209 Q HN 0.713 nan 8.270 nan 0.000 0.449 210 F N -2.369 117.497 119.950 -0.139 0.000 2.668 210 F HA 0.455 4.981 4.527 -0.000 0.000 0.309 210 F C -1.117 174.537 175.800 -0.245 0.000 1.117 210 F CA -1.248 56.656 58.000 -0.159 0.000 0.951 210 F CB 1.126 40.069 39.000 -0.096 0.000 1.323 210 F HN 0.382 nan 8.300 nan 0.000 0.451 211 H N 2.048 121.249 119.070 0.219 0.000 2.668 211 H HA 0.309 4.864 4.556 -0.001 0.000 0.303 211 H C 1.138 176.589 175.328 0.206 0.000 1.074 211 H CA -0.047 56.073 56.048 0.119 0.000 1.406 211 H CB 2.214 31.997 29.762 0.036 0.000 1.442 211 H HN 0.709 nan 8.280 nan 0.000 0.482 212 V N 5.426 125.514 119.914 0.289 0.000 2.282 212 V HA -0.381 3.738 4.120 -0.001 0.000 0.249 212 V C 2.517 178.671 176.094 0.101 0.000 1.057 212 V CA 2.561 64.987 62.300 0.210 0.000 1.032 212 V CB -0.341 31.565 31.823 0.139 0.000 0.645 212 V HN 0.763 nan 8.190 nan 0.000 0.447 213 R N 0.728 121.283 120.500 0.090 0.000 2.117 213 R HA -0.183 4.157 4.340 -0.001 0.000 0.243 213 R C 1.435 177.746 176.300 0.018 0.000 1.143 213 R CA 2.207 58.329 56.100 0.037 0.000 0.968 213 R CB -0.598 29.702 30.300 -0.000 0.000 0.863 213 R HN 0.434 nan 8.270 nan 0.000 0.444 214 D N 0.343 120.767 120.400 0.040 0.000 2.349 214 D HA 0.060 4.700 4.640 -0.001 0.000 0.214 214 D C -0.042 176.231 176.300 -0.045 0.000 1.063 214 D CA -0.158 53.849 54.000 0.012 0.000 0.847 214 D CB 0.077 40.904 40.800 0.045 0.000 0.933 214 D HN 0.066 nan 8.370 nan 0.000 0.513 215 L N 3.225 124.383 121.223 -0.107 0.000 2.584 215 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 215 L C 0.543 177.308 176.870 -0.175 0.000 1.195 215 L CA -0.147 54.520 54.840 -0.288 0.000 0.920 215 L CB 0.227 41.970 42.059 -0.527 0.000 1.173 215 L HN -0.001 nan 8.230 nan 0.000 0.489 216 D N 5.037 125.350 120.400 -0.145 0.000 2.362 216 D HA 0.014 4.653 4.640 -0.001 0.000 0.242 216 D C -0.544 175.726 176.300 -0.050 0.000 1.132 216 D CA -0.165 53.795 54.000 -0.068 0.000 0.907 216 D CB 1.064 41.843 40.800 -0.035 0.000 1.195 216 D HN 0.556 nan 8.370 nan 0.000 0.429 217 Q N 1.619 121.414 119.800 -0.007 0.000 2.106 217 Q HA 0.229 4.568 4.340 -0.001 0.000 0.273 217 Q C 0.568 176.609 176.000 0.068 0.000 0.853 217 Q CA -0.289 55.525 55.803 0.019 0.000 1.118 217 Q CB 1.314 30.042 28.738 -0.016 0.000 1.240 217 Q HN 0.750 nan 8.270 nan 0.000 0.445 218 G N 0.170 109.022 108.800 0.087 0.000 3.523 218 G HA2 0.093 4.053 3.960 -0.001 0.000 0.270 218 G HA3 0.093 4.053 3.960 -0.001 0.000 0.270 218 G C -0.231 174.744 174.900 0.126 0.000 1.134 218 G CA -0.218 44.931 45.100 0.082 0.000 0.825 218 G HN 0.173 nan 8.290 nan 0.000 0.534 219 F N 2.861 122.851 119.950 0.066 0.000 2.472 219 F HA 0.371 4.897 4.527 -0.001 0.000 0.364 219 F C 0.097 175.946 175.800 0.082 0.000 1.090 219 F CA -1.437 56.625 58.000 0.104 0.000 1.188 219 F CB 0.622 39.763 39.000 0.234 0.000 1.105 219 F HN 0.237 nan 8.300 nan 0.000 0.536 220 N N 4.124 122.505 118.700 -0.532 0.000 2.483 220 N HA 0.776 5.515 4.740 -0.001 0.000 0.267 220 N C -0.595 174.539 175.510 -0.627 0.000 0.998 220 N CA -0.529 52.283 53.050 -0.397 0.000 0.918 220 N CB 1.879 40.247 38.487 -0.198 0.000 1.215 220 N HN 0.837 nan 8.380 nan 0.000 0.500 221 G N 0.021 108.565 108.800 -0.427 0.000 2.349 221 G HA2 0.396 4.356 3.960 -0.001 0.000 0.294 221 G HA3 0.396 4.356 3.960 -0.001 0.000 0.294 221 G C -0.827 174.100 174.900 0.045 0.000 1.380 221 G CA -0.583 44.363 45.100 -0.257 0.000 0.811 221 G HN 0.670 nan 8.290 nan 0.000 0.519 222 T N -1.482 113.097 114.554 0.040 0.000 2.802 222 T HA 0.290 4.639 4.350 -0.001 0.000 0.305 222 T C 1.478 176.237 174.700 0.097 0.000 1.053 222 T CA 0.181 62.287 62.100 0.010 0.000 1.058 222 T CB 1.476 70.275 68.868 -0.116 0.000 0.988 222 T HN 0.644 nan 8.240 nan 0.000 0.539 223 R N 0.586 121.060 120.500 -0.044 0.000 2.096 223 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 223 R C 2.415 178.644 176.300 -0.118 0.000 1.127 223 R CA 1.945 57.975 56.100 -0.117 0.000 0.968 223 R CB -0.810 29.331 30.300 -0.265 0.000 0.861 223 R HN 0.964 nan 8.270 nan 0.000 0.440 224 E N 0.500 120.426 120.200 -0.456 0.000 2.065 224 E HA -0.279 4.070 4.350 -0.001 0.000 0.201 224 E C 1.540 178.062 176.600 -0.131 0.000 1.016 224 E CA 2.036 58.050 56.400 -0.643 0.000 0.818 224 E CB -0.095 28.894 29.700 -1.185 0.000 0.749 224 E HN 0.498 nan 8.360 nan 0.000 0.453 225 E N -0.621 119.573 120.200 -0.011 0.000 2.160 225 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 225 E C 1.572 178.349 176.600 0.296 0.000 0.991 225 E CA 1.148 57.648 56.400 0.167 0.000 0.810 225 E CB -0.255 29.587 29.700 0.237 0.000 0.742 225 E HN 0.487 nan 8.360 nan 0.000 0.466 226 W N 0.968 122.313 121.300 0.075 0.000 2.379 226 W HA -0.138 4.522 4.660 -0.001 0.000 0.307 226 W C 2.401 178.893 176.519 -0.046 0.000 1.200 226 W CA 1.781 58.977 57.345 -0.247 0.000 1.297 226 W CB -0.180 29.001 29.460 -0.464 0.000 1.140 226 W HN 0.031 nan 8.180 nan 0.000 0.507 227 A N 0.502 123.551 122.820 0.381 0.000 1.865 227 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 227 A C 1.874 179.580 177.584 0.203 0.000 1.191 227 A CA 2.492 54.740 52.037 0.352 0.000 0.623 227 A CB -1.205 17.976 19.000 0.302 0.000 0.826 227 A HN 0.122 nan 8.150 nan 0.000 0.444 228 K N -0.648 119.830 120.400 0.130 0.000 2.063 228 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 228 K C 2.648 179.272 176.600 0.040 0.000 1.048 228 K CA 1.541 57.880 56.287 0.086 0.000 0.928 228 K CB -0.865 31.672 32.500 0.061 0.000 0.713 228 K HN 0.667 nan 8.250 nan 0.000 0.442 229 S N -0.787 114.905 115.700 -0.013 0.000 2.387 229 S HA -0.104 4.365 4.470 -0.001 0.000 0.226 229 S C 1.736 176.219 174.600 -0.195 0.000 1.026 229 S CA 1.193 59.332 58.200 -0.101 0.000 0.972 229 S CB -0.445 62.681 63.200 -0.124 0.000 0.814 229 S HN 0.575 nan 8.310 nan 0.000 0.477 230 Y N 1.657 121.713 120.300 -0.407 0.000 2.097 230 Y HA -0.092 4.458 4.550 -0.001 0.000 0.282 230 Y C 1.857 177.764 175.900 0.012 0.000 1.152 230 Y CA 1.531 59.426 58.100 -0.341 0.000 1.136 230 Y CB -0.551 37.650 38.460 -0.432 0.000 0.975 230 Y HN 0.225 nan 8.280 nan 0.000 0.498 231 L N 1.075 122.336 121.223 0.064 0.000 2.187 231 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 231 L C 2.405 179.299 176.870 0.041 0.000 1.100 231 L CA 1.701 56.603 54.840 0.103 0.000 0.765 231 L CB -1.197 40.964 42.059 0.169 0.000 0.904 231 L HN 0.284 nan 8.230 nan 0.000 0.437 232 K N -1.615 118.781 120.400 -0.007 0.000 2.057 232 K HA -0.222 4.098 4.320 -0.001 0.000 0.206 232 K C 2.245 178.829 176.600 -0.026 0.000 1.050 232 K CA 1.186 57.469 56.287 -0.007 0.000 0.935 232 K CB -0.012 32.485 32.500 -0.005 0.000 0.715 232 K HN 0.326 nan 8.250 nan 0.000 0.439 233 H N -0.412 118.536 119.070 -0.203 0.000 2.299 233 H HA -0.118 4.437 4.556 -0.001 0.000 0.302 233 H C 1.757 176.969 175.328 -0.194 0.000 1.078 233 H CA 2.108 58.025 56.048 -0.219 0.000 1.323 233 H CB -0.445 29.130 29.762 -0.312 0.000 1.381 233 H HN 0.237 nan 8.280 nan 0.000 0.498 234 F N 0.172 119.832 119.950 -0.483 0.000 2.091 234 F HA -0.257 4.269 4.527 -0.001 0.000 0.299 234 F C 2.263 178.005 175.800 -0.096 0.000 1.103 234 F CA 1.808 59.609 58.000 -0.331 0.000 1.228 234 F CB -0.578 38.260 39.000 -0.270 0.000 0.984 234 F HN 0.072 nan 8.300 nan 0.000 0.477 235 V N 0.082 119.898 119.914 -0.162 0.000 2.261 235 V HA -0.334 3.785 4.120 -0.001 0.000 0.246 235 V C 2.326 178.288 176.094 -0.220 0.000 1.047 235 V CA 2.480 64.665 62.300 -0.192 0.000 1.015 235 V CB -1.083 30.725 31.823 -0.026 0.000 0.642 235 V HN 0.469 nan 8.190 nan 0.000 0.446 236 T N -0.802 113.651 114.554 -0.168 0.000 2.665 236 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 236 T C 1.965 176.552 174.700 -0.189 0.000 1.035 236 T CA 1.487 63.499 62.100 -0.148 0.000 1.151 236 T CB -0.293 68.519 68.868 -0.093 0.000 0.862 236 T HN 0.347 nan 8.240 nan 0.000 0.438 237 Q N 0.601 120.249 119.800 -0.255 0.000 2.119 237 Q HA 0.105 4.445 4.340 -0.001 0.000 0.201 237 Q C 2.695 178.627 176.000 -0.114 0.000 0.972 237 Q CA 1.488 57.208 55.803 -0.140 0.000 0.847 237 Q CB -0.864 27.767 28.738 -0.178 0.000 0.903 237 Q HN 0.594 nan 8.270 nan 0.000 0.433 238 A N 1.208 123.853 122.820 -0.291 0.000 1.858 238 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 238 A C 2.023 179.313 177.584 -0.489 0.000 1.190 238 A CA 1.574 53.251 52.037 -0.600 0.000 0.617 238 A CB -0.524 18.096 19.000 -0.633 0.000 0.827 238 A HN 0.402 nan 8.150 nan 0.000 0.443 239 E N -0.423 119.587 120.200 -0.318 0.000 2.097 239 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 239 E C 2.298 178.763 176.600 -0.225 0.000 1.000 239 E CA 1.558 57.819 56.400 -0.233 0.000 0.804 239 E CB -0.229 29.375 29.700 -0.160 0.000 0.740 239 E HN 0.725 nan 8.360 nan 0.000 0.454 240 Q N 0.069 119.741 119.800 -0.213 0.000 2.119 240 Q HA -0.162 4.177 4.340 -0.001 0.000 0.201 240 Q C 2.239 178.103 176.000 -0.227 0.000 0.972 240 Q CA 0.962 56.664 55.803 -0.169 0.000 0.847 240 Q CB -0.059 28.615 28.738 -0.106 0.000 0.903 240 Q HN -0.012 nan 8.270 nan 0.000 0.433 241 R N 1.131 121.396 120.500 -0.391 0.000 2.062 241 R HA -0.077 4.263 4.340 -0.001 0.000 0.231 241 R C 2.008 178.068 176.300 -0.400 0.000 1.136 241 R CA 1.720 57.492 56.100 -0.546 0.000 0.948 241 R CB -0.833 28.670 30.300 -1.328 0.000 0.845 241 R HN 0.201 nan 8.270 nan 0.000 0.430 242 A N 0.663 123.246 122.820 -0.395 0.000 1.892 242 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 242 A C 2.356 179.842 177.584 -0.164 0.000 1.188 242 A CA 1.893 53.780 52.037 -0.250 0.000 0.631 242 A CB -0.751 18.108 19.000 -0.234 0.000 0.822 242 A HN 0.399 nan 8.150 nan 0.000 0.447 243 I N 0.636 121.109 120.570 -0.163 0.000 2.099 243 I HA -0.291 3.878 4.170 -0.001 0.000 0.239 243 I C 2.880 178.928 176.117 -0.114 0.000 1.066 243 I CA 1.822 63.052 61.300 -0.117 0.000 1.324 243 I CB -0.339 37.597 38.000 -0.107 0.000 1.037 243 I HN 0.510 nan 8.210 nan 0.000 0.401 244 S N 0.568 116.184 115.700 -0.140 0.000 2.465 244 S HA -0.181 4.288 4.470 -0.001 0.000 0.241 244 S C 1.939 176.419 174.600 -0.199 0.000 1.000 244 S CA 1.003 59.111 58.200 -0.152 0.000 0.964 244 S CB -0.571 62.541 63.200 -0.146 0.000 0.763 244 S HN 0.384 nan 8.310 nan 0.000 0.512 245 M N 0.568 120.083 119.600 -0.141 0.000 2.213 245 M HA -0.031 4.448 4.480 -0.001 0.000 0.263 245 M C 1.639 177.933 176.300 -0.010 0.000 1.062 245 M CA 1.093 56.369 55.300 -0.040 0.000 1.105 245 M CB -0.547 32.142 32.600 0.148 0.000 1.385 245 M HN 0.312 nan 8.290 nan 0.000 0.417 246 I N 0.575 121.127 120.570 -0.031 0.000 2.202 246 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 246 I C 1.906 178.005 176.117 -0.029 0.000 1.091 246 I CA 1.658 62.955 61.300 -0.005 0.000 1.368 246 I CB -1.476 36.513 38.000 -0.018 0.000 1.058 246 I HN 0.292 nan 8.210 nan 0.000 0.410 247 D N 0.512 120.861 120.400 -0.084 0.000 2.183 247 D HA -0.161 4.478 4.640 -0.001 0.000 0.203 247 D C 2.147 178.358 176.300 -0.147 0.000 0.969 247 D CA 0.965 54.907 54.000 -0.097 0.000 0.842 247 D CB 0.133 40.872 40.800 -0.100 0.000 0.957 247 D HN 0.186 nan 8.370 nan 0.000 0.484 248 K N -0.453 119.772 120.400 -0.292 0.000 2.137 248 K HA 0.005 4.324 4.320 -0.001 0.000 0.202 248 K C 1.064 177.478 176.600 -0.311 0.000 1.052 248 K CA 0.802 56.779 56.287 -0.517 0.000 0.961 248 K CB 0.102 31.966 32.500 -1.060 0.000 0.741 248 K HN 0.014 nan 8.250 nan 0.000 0.452 249 F N -1.845 118.196 119.950 0.152 0.000 2.767 249 F HA 0.244 4.771 4.527 -0.001 0.000 0.323 249 F C 1.254 177.233 175.800 0.298 0.000 1.091 249 F CA -0.310 57.839 58.000 0.249 0.000 1.192 249 F CB 0.479 39.539 39.000 0.101 0.000 1.056 249 F HN -0.240 nan 8.300 nan 0.000 0.571 250 V N -0.366 119.747 119.914 0.330 0.000 2.870 250 V HA -0.011 4.108 4.120 -0.001 0.000 0.232 250 V C 2.247 178.458 176.094 0.195 0.000 1.161 250 V CA 0.948 63.400 62.300 0.252 0.000 1.204 250 V CB -0.371 31.536 31.823 0.140 0.000 1.003 250 V HN 0.079 nan 8.190 nan 0.000 0.499 251 K N 1.923 122.375 120.400 0.087 0.000 2.071 251 K HA -0.239 4.080 4.320 -0.001 0.000 0.217 251 K C -0.532 176.052 176.600 -0.026 0.000 1.054 251 K CA 2.823 59.121 56.287 0.017 0.000 0.937 251 K CB -1.457 31.029 32.500 -0.024 0.000 0.719 251 K HN 0.421 nan 8.250 nan 0.000 0.454 252 P HA -0.019 nan 4.420 nan 0.000 0.229 252 P C 0.333 177.421 177.300 -0.353 0.000 1.160 252 P CA 0.987 63.885 63.100 -0.336 0.000 0.777 252 P CB 0.107 31.438 31.700 -0.615 0.000 0.814 253 F N -1.399 118.667 119.950 0.193 0.000 2.720 253 F HA 0.091 4.617 4.527 -0.001 0.000 0.301 253 F C 2.116 178.072 175.800 0.261 0.000 1.103 253 F CA -0.035 58.152 58.000 0.313 0.000 1.291 253 F CB -0.351 38.756 39.000 0.179 0.000 1.086 253 F HN -0.348 nan 8.300 nan 0.000 0.592 254 K N 1.259 121.811 120.400 0.253 0.000 2.059 254 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 254 K C 2.021 178.669 176.600 0.080 0.000 1.050 254 K CA 1.979 58.350 56.287 0.140 0.000 0.927 254 K CB -0.980 31.562 32.500 0.070 0.000 0.714 254 K HN 0.607 nan 8.250 nan 0.000 0.447 255 K N -0.558 119.829 120.400 -0.022 0.000 2.281 255 K HA -0.164 4.156 4.320 -0.001 0.000 0.203 255 K C 1.625 178.105 176.600 -0.200 0.000 1.046 255 K CA 2.023 58.208 56.287 -0.170 0.000 0.938 255 K CB -0.411 31.892 32.500 -0.329 0.000 0.737 255 K HN 0.416 nan 8.250 nan 0.000 0.458 256 Y N 1.244 121.584 120.300 0.066 0.000 2.523 256 Y HA 0.150 4.699 4.550 -0.000 0.000 0.279 256 Y C 0.510 176.445 175.900 0.058 0.000 1.139 256 Y CA -0.490 57.654 58.100 0.073 0.000 1.296 256 Y CB 0.313 38.845 38.460 0.120 0.000 1.045 256 Y HN -0.029 nan 8.280 nan 0.000 0.538 257 I N 2.325 122.996 120.570 0.169 0.000 2.455 257 I HA 0.116 4.285 4.170 -0.001 0.000 0.303 257 I C 1.043 177.201 176.117 0.068 0.000 1.180 257 I CA -0.220 61.145 61.300 0.109 0.000 1.469 257 I CB -2.277 35.774 38.000 0.085 0.000 1.480 257 I HN 0.163 nan 8.210 nan 0.000 0.669 258 L N 0.000 121.266 121.223 0.071 0.000 2.949 258 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 258 L CA 0.000 54.869 54.840 0.048 0.000 0.813 258 L CB 0.000 42.079 42.059 0.033 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502