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 2r9s_1_B DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGAQ GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLXQ VIQMELDHER MSYLLYQMLX GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDXTLKI LDFGLAXXXX XXXXXXXXXX XRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDX XXXXXXXXXX XXKQLDEREH TIEEWKELIY DATA SEQUENCE KEVMNS 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.541 175.510 0.051 0.000 1.280 46 N CA 0.000 53.233 53.050 0.305 0.000 0.885 46 N CB 0.000 38.583 38.487 0.161 0.000 1.341 47 Q N -1.018 118.755 119.800 -0.046 0.000 2.493 47 Q HA -0.184 4.158 4.340 0.003 0.000 0.260 47 Q C -1.236 174.547 176.000 -0.362 0.000 0.905 47 Q CA 1.148 56.811 55.803 -0.233 0.000 1.140 47 Q CB -2.828 25.715 28.738 -0.325 0.000 1.435 47 Q HN 0.244 nan 8.270 nan 0.000 0.581 48 F N 0.898 120.868 119.950 0.033 0.000 2.470 48 F HA 0.819 5.348 4.527 0.003 0.000 0.329 48 F C 0.243 176.157 175.800 0.189 0.000 1.072 48 F CA -0.622 57.415 58.000 0.060 0.000 0.989 48 F CB 1.018 40.024 39.000 0.009 0.000 1.193 48 F HN 0.183 nan 8.300 nan 0.000 0.481 49 Y N -1.676 118.734 120.300 0.184 0.000 2.689 49 Y HA 0.831 5.383 4.550 0.003 0.000 0.333 49 Y C -1.344 174.648 175.900 0.154 0.000 1.190 49 Y CA -1.846 56.336 58.100 0.136 0.000 1.063 49 Y CB 1.014 39.524 38.460 0.083 0.000 1.294 49 Y HN 0.397 nan 8.280 nan 0.000 0.466 50 S N 0.598 116.291 115.700 -0.012 0.000 2.568 50 S HA 0.819 5.291 4.470 0.003 0.000 0.293 50 S C -1.615 172.992 174.600 0.011 0.000 1.089 50 S CA -0.746 57.421 58.200 -0.055 0.000 0.945 50 S CB 1.925 65.162 63.200 0.062 0.000 1.077 50 S HN 0.907 nan 8.310 nan 0.000 0.485 51 V N 1.682 121.607 119.914 0.019 0.000 2.969 51 V HA 0.407 4.529 4.120 0.003 0.000 0.304 51 V C -1.633 174.506 176.094 0.075 0.000 1.192 51 V CA -0.750 61.592 62.300 0.069 0.000 0.962 51 V CB 2.146 34.013 31.823 0.074 0.000 1.045 51 V HN 0.881 nan 8.190 nan 0.000 0.428 52 E N 3.983 124.218 120.200 0.058 0.000 2.289 52 E HA 0.450 4.802 4.350 0.003 0.000 0.278 52 E C -0.950 175.644 176.600 -0.009 0.000 1.032 52 E CA -0.099 56.330 56.400 0.048 0.000 0.854 52 E CB 1.833 31.559 29.700 0.042 0.000 1.046 52 E HN 0.437 nan 8.360 nan 0.000 0.409 53 V N 2.400 122.298 119.914 -0.027 0.000 2.483 53 V HA 0.507 4.629 4.120 0.003 0.000 0.297 53 V C 0.811 176.872 176.094 -0.054 0.000 1.027 53 V CA 0.036 62.247 62.300 -0.148 0.000 0.855 53 V CB 1.085 32.599 31.823 -0.514 0.000 0.995 53 V HN 0.969 nan 8.190 nan 0.000 0.424 54 G N 4.787 113.559 108.800 -0.047 0.000 2.566 54 G HA2 -0.261 3.700 3.960 0.003 0.000 0.280 54 G HA3 -0.261 3.700 3.960 0.003 0.000 0.280 54 G C 0.339 175.247 174.900 0.014 0.000 1.225 54 G CA 0.594 45.689 45.100 -0.009 0.000 0.966 54 G HN 0.653 nan 8.290 nan 0.000 0.560 55 D N 1.180 121.596 120.400 0.026 0.000 2.349 55 D HA 0.262 4.904 4.640 0.003 0.000 0.224 55 D C 1.590 177.919 176.300 0.048 0.000 1.029 55 D CA 1.313 55.332 54.000 0.031 0.000 0.879 55 D CB 0.069 40.884 40.800 0.025 0.000 0.906 55 D HN 0.722 nan 8.370 nan 0.000 0.528 56 S N -1.499 114.246 115.700 0.075 0.000 2.806 56 S HA 0.623 5.095 4.470 0.003 0.000 0.315 56 S C -0.147 174.548 174.600 0.158 0.000 1.127 56 S CA -0.673 57.593 58.200 0.111 0.000 0.918 56 S CB 2.200 65.480 63.200 0.133 0.000 1.240 56 S HN -0.152 nan 8.310 nan 0.000 0.552 57 T N 2.062 116.733 114.554 0.194 0.000 2.791 57 T HA 0.520 4.872 4.350 0.003 0.000 0.288 57 T C -1.284 173.641 174.700 0.375 0.000 0.999 57 T CA -0.191 62.042 62.100 0.221 0.000 0.952 57 T CB 0.010 68.957 68.868 0.131 0.000 0.938 57 T HN 0.401 nan 8.240 nan 0.000 0.444 58 F N 2.716 122.729 119.950 0.105 0.000 2.467 58 F HA 0.340 4.869 4.527 0.003 0.000 0.362 58 F C 1.242 177.058 175.800 0.027 0.000 1.090 58 F CA -0.633 57.472 58.000 0.175 0.000 1.202 58 F CB 0.682 39.766 39.000 0.141 0.000 1.113 58 F HN 0.348 nan 8.300 nan 0.000 0.541 59 T N 4.547 119.158 114.554 0.095 0.000 2.809 59 T HA 0.598 4.950 4.350 0.003 0.000 0.296 59 T C -0.551 174.034 174.700 -0.192 0.000 1.015 59 T CA -0.593 61.475 62.100 -0.052 0.000 0.954 59 T CB 0.819 69.689 68.868 0.003 0.000 0.950 59 T HN 0.467 nan 8.240 nan 0.000 0.450 60 V N 1.613 121.497 119.914 -0.049 0.000 3.078 60 V HA 0.660 4.782 4.120 0.003 0.000 0.311 60 V C -0.317 175.770 176.094 -0.011 0.000 1.138 60 V CA -1.590 60.732 62.300 0.036 0.000 1.007 60 V CB 1.374 33.253 31.823 0.093 0.000 1.045 60 V HN 0.775 nan 8.190 nan 0.000 0.432 61 L N 2.772 123.722 121.223 -0.454 0.000 2.593 61 L HA 0.093 4.434 4.340 0.003 0.000 0.287 61 L C 1.846 178.596 176.870 -0.201 0.000 1.243 61 L CA 0.138 54.598 54.840 -0.634 0.000 0.890 61 L CB 0.198 41.739 42.059 -0.865 0.000 1.134 61 L HN 0.814 nan 8.230 nan 0.000 0.502 62 K N 3.286 123.584 120.400 -0.171 0.000 2.280 62 K HA -0.176 4.146 4.320 0.003 0.000 0.202 62 K C 1.946 178.464 176.600 -0.137 0.000 1.047 62 K CA 1.320 57.587 56.287 -0.034 0.000 0.942 62 K CB -0.091 32.330 32.500 -0.131 0.000 0.739 62 K HN 0.629 nan 8.250 nan 0.000 0.457 63 R N 0.061 120.363 120.500 -0.330 0.000 2.139 63 R HA -0.146 4.196 4.340 0.003 0.000 0.243 63 R C 0.178 176.272 176.300 -0.343 0.000 1.145 63 R CA 1.058 56.905 56.100 -0.421 0.000 0.976 63 R CB -0.672 29.228 30.300 -0.666 0.000 0.866 63 R HN 0.002 nan 8.270 nan 0.000 0.449 64 Y N 2.379 122.685 120.300 0.009 0.000 2.486 64 Y HA 0.294 4.846 4.550 0.003 0.000 0.348 64 Y C -0.001 176.036 175.900 0.227 0.000 1.000 64 Y CA -0.488 57.666 58.100 0.091 0.000 1.253 64 Y CB 0.791 39.313 38.460 0.103 0.000 1.140 64 Y HN 0.127 nan 8.280 nan 0.000 0.526 65 Q N 1.229 121.232 119.800 0.338 0.000 2.413 65 Q HA 0.355 4.697 4.340 0.003 0.000 0.276 65 Q C -0.281 175.892 176.000 0.289 0.000 1.099 65 Q CA -1.185 54.801 55.803 0.305 0.000 0.814 65 Q CB 1.819 30.690 28.738 0.221 0.000 1.379 65 Q HN 0.616 nan 8.270 nan 0.000 0.436 66 N N 0.792 119.631 118.700 0.232 0.000 2.783 66 N HA -0.153 4.589 4.740 0.003 0.000 0.247 66 N C -1.633 173.966 175.510 0.149 0.000 1.089 66 N CA 0.200 53.348 53.050 0.163 0.000 0.690 66 N CB -0.825 37.744 38.487 0.136 0.000 0.991 66 N HN 0.502 nan 8.380 nan 0.000 0.552 67 L N 0.634 121.954 121.223 0.162 0.000 2.559 67 L HA 0.085 4.427 4.340 0.003 0.000 0.274 67 L C 1.079 177.958 176.870 0.015 0.000 1.205 67 L CA 1.206 56.097 54.840 0.086 0.000 0.907 67 L CB 0.395 42.481 42.059 0.045 0.000 1.153 67 L HN 0.164 nan 8.230 nan 0.000 0.490 68 K N 6.168 126.566 120.400 -0.004 0.000 2.463 68 K HA 0.501 4.823 4.320 0.003 0.000 0.255 68 K C -2.731 173.835 176.600 -0.057 0.000 0.942 68 K CA -1.821 54.452 56.287 -0.024 0.000 0.814 68 K CB 2.054 34.559 32.500 0.009 0.000 1.122 68 K HN 0.167 nan 8.250 nan 0.000 0.425 69 P HA 0.118 nan 4.420 nan 0.000 0.271 69 P C -0.541 176.734 177.300 -0.041 0.000 1.220 69 P CA -0.037 63.007 63.100 -0.093 0.000 0.768 69 P CB 0.321 31.958 31.700 -0.104 0.000 0.848 70 I N -1.528 119.027 120.570 -0.025 0.000 2.934 70 I HA 0.800 4.971 4.170 0.003 0.000 0.306 70 I C 0.767 176.883 176.117 -0.002 0.000 1.110 70 I CA -0.940 60.356 61.300 -0.007 0.000 1.019 70 I CB 1.782 39.784 38.000 0.003 0.000 1.227 70 I HN 0.602 nan 8.210 nan 0.000 0.434 71 G N 3.237 112.037 108.800 -0.000 0.000 2.578 71 G HA2 -0.282 3.680 3.960 0.003 0.000 0.313 71 G HA3 -0.282 3.680 3.960 0.003 0.000 0.313 71 G C 0.083 174.984 174.900 0.003 0.000 1.324 71 G CA 0.471 45.571 45.100 0.001 0.000 0.955 71 G HN 1.545 nan 8.290 nan 0.000 0.541 72 S N 0.023 115.725 115.700 0.003 0.000 2.565 72 S HA 0.559 5.031 4.470 0.003 0.000 0.274 72 S C 1.143 175.747 174.600 0.006 0.000 1.309 72 S CA 0.600 58.803 58.200 0.006 0.000 1.043 72 S CB 1.603 64.807 63.200 0.007 0.000 0.939 72 S HN 2.025 nan 8.310 nan 0.000 0.504 73 G N 1.137 109.942 108.800 0.009 0.000 3.337 73 G HA2 0.435 4.396 3.960 0.003 0.000 0.246 73 G HA3 0.435 4.396 3.960 0.003 0.000 0.246 73 G C 1.013 175.916 174.900 0.006 0.000 1.131 73 G CA 0.057 45.166 45.100 0.014 0.000 0.773 73 G HN 1.070 nan 8.290 nan 0.000 0.544 74 A N -0.066 122.754 122.820 0.000 0.000 2.225 74 A HA 0.063 4.385 4.320 0.003 0.000 0.215 74 A C 1.818 179.387 177.584 -0.026 0.000 1.164 74 A CA 1.386 53.418 52.037 -0.007 0.000 0.710 74 A CB 0.081 19.079 19.000 -0.003 0.000 0.780 74 A HN 0.361 nan 8.150 nan 0.000 0.473 75 Q N -0.864 118.917 119.800 -0.031 0.000 2.110 75 Q HA 0.429 4.771 4.340 0.003 0.000 0.232 75 Q C 0.066 176.023 176.000 -0.072 0.000 0.810 75 Q CA 0.596 56.363 55.803 -0.060 0.000 1.083 75 Q CB 0.177 28.883 28.738 -0.053 0.000 1.193 75 Q HN 1.024 nan 8.270 nan 0.000 0.471 76 G N 0.439 109.209 108.800 -0.050 0.000 2.640 76 G HA2 -0.069 3.893 3.960 0.003 0.000 0.686 76 G HA3 -0.069 3.893 3.960 0.003 0.000 0.686 76 G C -0.953 173.959 174.900 0.019 0.000 1.229 76 G CA -0.663 44.410 45.100 -0.045 0.000 0.796 76 G HN 0.177 nan 8.290 nan 0.000 0.654 77 I N 0.446 121.072 120.570 0.093 0.000 2.428 77 I HA 0.465 4.637 4.170 0.003 0.000 0.289 77 I C 0.587 176.845 176.117 0.236 0.000 1.019 77 I CA -0.876 60.519 61.300 0.159 0.000 1.351 77 I CB 1.456 39.611 38.000 0.259 0.000 1.412 77 I HN 0.322 nan 8.210 nan 0.000 0.513 78 V N 5.283 125.274 119.914 0.129 0.000 2.495 78 V HA 0.359 4.481 4.120 0.003 0.000 0.298 78 V C -0.302 175.826 176.094 0.057 0.000 1.031 78 V CA -0.536 61.841 62.300 0.128 0.000 0.871 78 V CB 1.737 33.598 31.823 0.064 0.000 0.988 78 V HN 0.832 nan 8.190 nan 0.000 0.432 79 C N 3.373 122.726 119.300 0.088 0.000 2.435 79 C HA 0.860 5.322 4.460 0.003 0.000 0.333 79 C C 0.725 175.743 174.990 0.048 0.000 1.202 79 C CA -0.718 58.300 59.018 0.000 0.000 1.830 79 C CB 1.241 28.932 27.740 -0.082 0.000 2.326 79 C HN 1.008 nan 8.230 nan 0.000 0.507 80 A N 1.991 124.831 122.820 0.034 0.000 2.309 80 A HA 0.852 5.174 4.320 0.003 0.000 0.298 80 A C -0.112 177.524 177.584 0.087 0.000 1.165 80 A CA -0.022 52.049 52.037 0.057 0.000 0.821 80 A CB 0.439 19.466 19.000 0.046 0.000 1.102 80 A HN 1.466 nan 8.150 nan 0.000 0.500 81 A N 1.254 124.146 122.820 0.121 0.000 2.594 81 A HA 0.641 4.963 4.320 0.003 0.000 0.291 81 A C -1.564 176.167 177.584 0.245 0.000 1.105 81 A CA -0.477 51.668 52.037 0.181 0.000 0.694 81 A CB 0.821 19.933 19.000 0.188 0.000 1.291 81 A HN 1.426 nan 8.150 nan 0.000 0.410 82 Y N 1.203 121.594 120.300 0.152 0.000 2.328 82 Y HA 0.541 5.093 4.550 0.003 0.000 0.337 82 Y C -0.526 175.481 175.900 0.179 0.000 1.008 82 Y CA -0.819 57.361 58.100 0.133 0.000 1.129 82 Y CB 1.322 39.832 38.460 0.083 0.000 1.185 82 Y HN 0.644 nan 8.280 nan 0.000 0.476 83 D N 4.968 125.075 120.400 -0.489 0.000 2.396 83 D HA 0.315 4.956 4.640 0.003 0.000 0.225 83 D C 0.472 176.263 176.300 -0.848 0.000 1.121 83 D CA 0.219 53.967 54.000 -0.419 0.000 0.853 83 D CB 1.411 42.181 40.800 -0.050 0.000 1.043 83 D HN 0.781 nan 8.370 nan 0.000 0.500 84 A N 3.386 125.819 122.820 -0.645 0.000 1.968 84 A HA -0.050 4.272 4.320 0.003 0.000 0.217 84 A C 2.123 179.571 177.584 -0.226 0.000 1.169 84 A CA 0.822 52.635 52.037 -0.373 0.000 0.638 84 A CB -0.202 18.743 19.000 -0.092 0.000 0.812 84 A HN 0.493 nan 8.150 nan 0.000 0.446 85 V N -0.005 119.760 119.914 -0.249 0.000 2.307 85 V HA -0.206 3.916 4.120 0.003 0.000 0.245 85 V C 2.398 178.411 176.094 -0.135 0.000 1.045 85 V CA 1.866 64.061 62.300 -0.176 0.000 1.024 85 V CB -0.636 31.070 31.823 -0.196 0.000 0.651 85 V HN 0.564 nan 8.190 nan 0.000 0.449 86 L N -0.184 120.948 121.223 -0.151 0.000 2.418 86 L HA 0.072 4.414 4.340 0.003 0.000 0.218 86 L C 1.036 177.859 176.870 -0.079 0.000 1.125 86 L CA 0.757 55.544 54.840 -0.088 0.000 0.835 86 L CB -0.474 41.557 42.059 -0.047 0.000 0.953 86 L HN 0.509 nan 8.230 nan 0.000 0.454 87 D N 1.379 121.684 120.400 -0.158 0.000 2.697 87 D HA -0.223 4.419 4.640 0.003 0.000 0.235 87 D C 0.321 176.643 176.300 0.035 0.000 1.167 87 D CA 0.696 54.661 54.000 -0.058 0.000 0.656 87 D CB -0.165 40.695 40.800 0.100 0.000 1.025 87 D HN 0.592 nan 8.370 nan 0.000 0.419 88 R N -1.125 119.332 120.500 -0.073 0.000 2.846 88 R HA 0.628 4.970 4.340 0.003 0.000 0.263 88 R C -0.808 175.531 176.300 0.066 0.000 1.080 88 R CA -1.115 55.026 56.100 0.069 0.000 0.961 88 R CB 0.604 30.938 30.300 0.057 0.000 1.231 88 R HN -0.054 nan 8.270 nan 0.000 0.465 89 N N 0.319 119.105 118.700 0.143 0.000 2.473 89 N HA 0.427 5.169 4.740 0.003 0.000 0.291 89 N C -0.483 175.085 175.510 0.097 0.000 1.083 89 N CA -0.446 52.694 53.050 0.150 0.000 0.951 89 N CB 2.034 40.613 38.487 0.152 0.000 1.164 89 N HN 0.505 nan 8.380 nan 0.000 0.480 90 V N -1.992 117.979 119.914 0.096 0.000 3.130 90 V HA 0.965 5.087 4.120 0.003 0.000 0.310 90 V C -0.602 175.521 176.094 0.049 0.000 1.158 90 V CA -1.233 61.105 62.300 0.064 0.000 1.029 90 V CB 1.510 33.369 31.823 0.060 0.000 1.057 90 V HN 0.658 nan 8.190 nan 0.000 0.436 91 A N 2.742 125.580 122.820 0.030 0.000 2.330 91 A HA 0.923 5.245 4.320 0.003 0.000 0.327 91 A C -0.694 176.903 177.584 0.021 0.000 1.155 91 A CA -0.676 51.382 52.037 0.035 0.000 0.803 91 A CB 0.735 19.755 19.000 0.034 0.000 1.208 91 A HN 0.918 nan 8.150 nan 0.000 0.477 92 I N 1.933 122.545 120.570 0.069 0.000 2.418 92 I HA 0.348 4.520 4.170 0.003 0.000 0.287 92 I C 0.043 176.280 176.117 0.200 0.000 1.008 92 I CA -0.336 61.023 61.300 0.099 0.000 1.104 92 I CB 1.945 40.029 38.000 0.141 0.000 1.264 92 I HN 0.635 nan 8.210 nan 0.000 0.438 93 K N 6.764 127.206 120.400 0.071 0.000 2.265 93 K HA 0.353 4.674 4.320 0.003 0.000 0.267 93 K C -0.586 175.885 176.600 -0.215 0.000 0.994 93 K CA -0.746 55.550 56.287 0.015 0.000 0.860 93 K CB 1.233 33.714 32.500 -0.031 0.000 1.099 93 K HN 0.467 nan 8.250 nan 0.000 0.448 94 K N 6.177 126.342 120.400 -0.392 0.000 2.276 94 K HA 0.201 4.523 4.320 0.003 0.000 0.285 94 K C -0.314 175.978 176.600 -0.513 0.000 1.062 94 K CA -0.480 55.279 56.287 -0.879 0.000 0.918 94 K CB 0.545 32.265 32.500 -1.300 0.000 1.055 94 K HN 0.591 nan 8.250 nan 0.000 0.477 95 L N 2.580 123.489 121.223 -0.524 0.000 2.426 95 L HA 0.054 4.396 4.340 0.003 0.000 0.271 95 L C 0.681 177.353 176.870 -0.331 0.000 1.169 95 L CA -0.153 54.474 54.840 -0.356 0.000 0.836 95 L CB 1.269 43.129 42.059 -0.332 0.000 1.112 95 L HN 0.626 nan 8.230 nan 0.000 0.465 96 S N 3.659 119.223 115.700 -0.226 0.000 2.409 96 S HA 0.234 4.706 4.470 0.003 0.000 0.308 96 S C 0.239 174.785 174.600 -0.089 0.000 1.080 96 S CA -0.534 57.580 58.200 -0.142 0.000 1.081 96 S CB -0.357 62.786 63.200 -0.095 0.000 1.009 96 S HN 0.607 nan 8.310 nan 0.000 0.502 97 R N 3.299 123.706 120.500 -0.154 0.000 3.022 97 R HA -0.113 4.229 4.340 0.003 0.000 0.248 97 R C -2.113 174.072 176.300 -0.191 0.000 0.874 97 R CA 0.514 56.514 56.100 -0.167 0.000 0.626 97 R CB -1.062 29.175 30.300 -0.106 0.000 1.255 97 R HN 0.530 nan 8.270 nan 0.000 0.496 98 P HA -0.181 nan 4.420 nan 0.000 0.220 98 P C 0.354 177.319 177.300 -0.557 0.000 1.148 98 P CA 1.432 64.160 63.100 -0.620 0.000 0.803 98 P CB 0.120 31.229 31.700 -0.986 0.000 0.782 99 F N -0.686 119.192 119.950 -0.120 0.000 2.772 99 F HA 0.339 4.868 4.527 0.003 0.000 0.302 99 F C 2.310 178.035 175.800 -0.125 0.000 1.136 99 F CA -0.619 57.317 58.000 -0.106 0.000 1.322 99 F CB -0.225 38.708 39.000 -0.111 0.000 0.967 99 F HN -0.121 nan 8.300 nan 0.000 0.513 100 Q N 1.937 121.672 119.800 -0.108 0.000 2.170 100 Q HA -0.156 4.186 4.340 0.003 0.000 0.203 100 Q C -0.001 175.901 176.000 -0.164 0.000 0.976 100 Q CA 1.757 57.421 55.803 -0.231 0.000 0.858 100 Q CB 0.205 28.591 28.738 -0.587 0.000 0.907 100 Q HN 0.675 nan 8.270 nan 0.000 0.433 101 N N -3.106 115.529 118.700 -0.108 0.000 3.387 101 N HA -0.024 4.718 4.740 0.003 0.000 0.294 101 N C -0.272 175.252 175.510 0.024 0.000 1.519 101 N CA -0.433 52.603 53.050 -0.024 0.000 0.875 101 N CB 0.084 38.539 38.487 -0.053 0.000 1.657 101 N HN -0.222 nan 8.380 nan 0.000 0.527 102 Q N -0.449 119.384 119.800 0.056 0.000 2.112 102 Q HA -0.049 4.293 4.340 0.003 0.000 0.206 102 Q C 1.235 177.209 176.000 -0.044 0.000 0.987 102 Q CA 2.802 58.644 55.803 0.064 0.000 0.858 102 Q CB -0.856 27.958 28.738 0.127 0.000 0.905 102 Q HN 0.786 nan 8.270 nan 0.000 0.420 103 T N -0.629 113.936 114.554 0.018 0.000 2.857 103 T HA -0.061 4.291 4.350 0.003 0.000 0.266 103 T C 1.384 176.067 174.700 -0.029 0.000 1.048 103 T CA 1.073 63.180 62.100 0.011 0.000 1.139 103 T CB -0.262 68.647 68.868 0.068 0.000 0.874 103 T HN 0.461 nan 8.240 nan 0.000 0.455 104 H N 0.478 119.458 119.070 -0.151 0.000 2.363 104 H HA 0.107 4.665 4.556 0.003 0.000 0.301 104 H C 2.608 177.779 175.328 -0.263 0.000 1.074 104 H CA 1.063 57.003 56.048 -0.180 0.000 1.354 104 H CB 0.027 29.694 29.762 -0.159 0.000 1.397 104 H HN 0.357 nan 8.280 nan 0.000 0.516 105 A N 1.548 124.244 122.820 -0.206 0.000 1.898 105 A HA -0.151 4.171 4.320 0.003 0.000 0.216 105 A C 2.277 179.329 177.584 -0.886 0.000 1.181 105 A CA 1.226 52.986 52.037 -0.461 0.000 0.620 105 A CB -0.248 18.413 19.000 -0.564 0.000 0.819 105 A HN 0.268 nan 8.150 nan 0.000 0.442 106 K N -0.799 119.011 120.400 -0.983 0.000 2.032 106 K HA -0.181 4.141 4.320 0.003 0.000 0.209 106 K C 2.401 178.829 176.600 -0.287 0.000 1.048 106 K CA 1.664 57.505 56.287 -0.743 0.000 0.927 106 K CB -0.204 32.134 32.500 -0.270 0.000 0.712 106 K HN 0.414 nan 8.250 nan 0.000 0.441 107 R N 0.502 120.867 120.500 -0.225 0.000 2.080 107 R HA -0.174 4.168 4.340 0.003 0.000 0.236 107 R C 2.302 178.521 176.300 -0.134 0.000 1.137 107 R CA 1.629 57.637 56.100 -0.153 0.000 0.943 107 R CB -0.301 29.883 30.300 -0.193 0.000 0.846 107 R HN 0.236 nan 8.270 nan 0.000 0.431 108 A N -0.226 122.497 122.820 -0.162 0.000 1.883 108 A HA -0.242 4.080 4.320 0.003 0.000 0.217 108 A C 2.039 179.607 177.584 -0.027 0.000 1.186 108 A CA 1.538 53.504 52.037 -0.119 0.000 0.624 108 A CB -0.977 17.929 19.000 -0.156 0.000 0.822 108 A HN 0.587 nan 8.150 nan 0.000 0.444 109 Y N 0.672 120.900 120.300 -0.121 0.000 2.097 109 Y HA -0.281 4.270 4.550 0.003 0.000 0.282 109 Y C 2.626 178.510 175.900 -0.025 0.000 1.152 109 Y CA 2.519 60.616 58.100 -0.006 0.000 1.136 109 Y CB -0.383 38.138 38.460 0.101 0.000 0.975 109 Y HN 0.385 nan 8.280 nan 0.000 0.498 110 R N 0.694 121.205 120.500 0.018 0.000 2.096 110 R HA -0.285 4.056 4.340 0.003 0.000 0.240 110 R C 2.270 178.432 176.300 -0.230 0.000 1.139 110 R CA 2.237 58.281 56.100 -0.093 0.000 0.952 110 R CB -0.709 29.584 30.300 -0.012 0.000 0.854 110 R HN 0.608 nan 8.270 nan 0.000 0.436 111 E N 0.266 120.378 120.200 -0.147 0.000 2.077 111 E HA -0.223 4.129 4.350 0.003 0.000 0.193 111 E C 2.111 178.604 176.600 -0.178 0.000 0.989 111 E CA 1.358 57.694 56.400 -0.107 0.000 0.800 111 E CB -0.171 29.515 29.700 -0.024 0.000 0.746 111 E HN 0.392 nan 8.360 nan 0.000 0.452 112 L N 0.243 121.355 121.223 -0.184 0.000 2.027 112 L HA -0.104 4.238 4.340 0.003 0.000 0.206 112 L C 2.243 178.956 176.870 -0.261 0.000 1.074 112 L CA 1.325 56.058 54.840 -0.178 0.000 0.745 112 L CB -0.331 41.652 42.059 -0.126 0.000 0.898 112 L HN 0.084 nan 8.230 nan 0.000 0.433 113 V N -0.260 119.414 119.914 -0.400 0.000 2.307 113 V HA -0.265 3.857 4.120 0.003 0.000 0.245 113 V C 2.529 178.411 176.094 -0.353 0.000 1.045 113 V CA 1.958 64.017 62.300 -0.402 0.000 1.024 113 V CB -0.550 30.934 31.823 -0.564 0.000 0.651 113 V HN 0.429 nan 8.190 nan 0.000 0.449 114 L N -1.193 119.723 121.223 -0.511 0.000 2.083 114 L HA -0.219 4.123 4.340 0.003 0.000 0.209 114 L C 2.476 178.945 176.870 -0.668 0.000 1.083 114 L CA 1.713 56.095 54.840 -0.763 0.000 0.752 114 L CB -0.436 40.731 42.059 -1.485 0.000 0.899 114 L HN 0.330 nan 8.230 nan 0.000 0.433 115 M N -0.472 118.848 119.600 -0.467 0.000 2.200 115 M HA -0.175 4.307 4.480 0.003 0.000 0.265 115 M C 2.254 178.541 176.300 -0.022 0.000 1.066 115 M CA 1.603 56.875 55.300 -0.047 0.000 1.127 115 M CB 0.042 32.694 32.600 0.086 0.000 1.379 115 M HN 0.079 nan 8.290 nan 0.000 0.420 116 K N -0.788 119.563 120.400 -0.080 0.000 2.063 116 K HA -0.165 4.157 4.320 0.003 0.000 0.208 116 K C 1.787 178.368 176.600 -0.030 0.000 1.048 116 K CA 1.545 57.804 56.287 -0.046 0.000 0.928 116 K CB -0.209 32.252 32.500 -0.065 0.000 0.713 116 K HN 0.419 nan 8.250 nan 0.000 0.442 117 C N 0.327 119.589 119.300 -0.065 0.000 2.634 117 C HA 0.164 4.626 4.460 0.003 0.000 0.268 117 C C 0.827 175.839 174.990 0.036 0.000 1.322 117 C CA -0.554 58.448 59.018 -0.027 0.000 1.737 117 C CB 0.119 27.823 27.740 -0.060 0.000 1.976 117 C HN 0.046 nan 8.230 nan 0.000 0.547 118 V N 2.853 122.809 119.914 0.070 0.000 2.439 118 V HA 0.353 4.475 4.120 0.003 0.000 0.282 118 V C -0.566 175.641 176.094 0.188 0.000 1.039 118 V CA 0.087 62.509 62.300 0.202 0.000 0.913 118 V CB 1.294 33.325 31.823 0.347 0.000 0.983 118 V HN 0.357 nan 8.190 nan 0.000 0.460 119 N N 3.303 122.112 118.700 0.182 0.000 2.531 119 N HA 0.402 5.144 4.740 0.003 0.000 0.268 119 N C -1.199 174.312 175.510 0.002 0.000 1.023 119 N CA -0.343 52.760 53.050 0.088 0.000 0.896 119 N CB 0.700 39.222 38.487 0.058 0.000 1.233 119 N HN 0.850 nan 8.380 nan 0.000 0.512 120 H N 1.681 120.657 119.070 -0.157 0.000 3.046 120 H HA 0.172 4.730 4.556 0.003 0.000 0.363 120 H C 0.257 175.489 175.328 -0.159 0.000 1.203 120 H CA -0.383 55.484 56.048 -0.302 0.000 1.169 120 H CB 1.607 31.038 29.762 -0.552 0.000 1.851 120 H HN 0.526 nan 8.280 nan 0.000 0.546 121 K N 1.868 121.952 120.400 -0.526 0.000 2.147 121 K HA -0.086 4.236 4.320 0.003 0.000 0.205 121 K C 0.397 176.955 176.600 -0.070 0.000 1.049 121 K CA 2.039 58.171 56.287 -0.258 0.000 0.936 121 K CB -0.008 32.313 32.500 -0.299 0.000 0.722 121 K HN 0.336 nan 8.250 nan 0.000 0.446 122 N N 0.590 119.383 118.700 0.155 0.000 2.276 122 N HA 0.165 4.907 4.740 0.003 0.000 0.212 122 N C -0.924 174.603 175.510 0.028 0.000 1.127 122 N CA -0.065 53.035 53.050 0.084 0.000 0.834 122 N CB 0.463 38.971 38.487 0.036 0.000 1.014 122 N HN 0.108 nan 8.380 nan 0.000 0.491 123 I N 0.964 121.569 120.570 0.058 0.000 2.465 123 I HA 0.282 4.454 4.170 0.003 0.000 0.291 123 I C 0.067 176.192 176.117 0.013 0.000 1.014 123 I CA -1.239 60.059 61.300 -0.003 0.000 1.093 123 I CB 1.385 39.417 38.000 0.053 0.000 1.267 123 I HN -0.066 nan 8.210 nan 0.000 0.431 124 I N 4.583 125.143 120.570 -0.017 0.000 2.826 124 I HA -0.111 4.061 4.170 0.003 0.000 0.295 124 I C 0.651 176.801 176.117 0.055 0.000 1.213 124 I CA 1.126 62.431 61.300 0.008 0.000 1.436 124 I CB 0.426 38.422 38.000 -0.007 0.000 1.348 124 I HN 0.526 nan 8.210 nan 0.000 0.570 125 S N 7.990 123.716 115.700 0.043 0.000 2.499 125 S HA 0.307 4.779 4.470 0.003 0.000 0.275 125 S C -0.390 174.243 174.600 0.055 0.000 1.257 125 S CA -0.614 57.617 58.200 0.052 0.000 1.050 125 S CB 0.676 63.897 63.200 0.035 0.000 0.937 125 S HN 0.533 nan 8.310 nan 0.000 0.490 126 L N 5.199 126.461 121.223 0.064 0.000 2.418 126 L HA 0.239 4.581 4.340 0.003 0.000 0.274 126 L C 0.534 177.437 176.870 0.054 0.000 1.135 126 L CA 0.550 55.423 54.840 0.055 0.000 0.870 126 L CB 0.043 42.131 42.059 0.048 0.000 1.154 126 L HN 0.743 nan 8.230 nan 0.000 0.462 127 L N 3.542 124.801 121.223 0.061 0.000 2.286 127 L HA 0.293 4.635 4.340 0.003 0.000 0.203 127 L C 0.401 177.333 176.870 0.103 0.000 1.068 127 L CA 0.165 55.051 54.840 0.077 0.000 0.811 127 L CB -0.115 41.997 42.059 0.088 0.000 0.989 127 L HN 0.671 nan 8.230 nan 0.000 0.467 128 N N -1.320 117.456 118.700 0.127 0.000 2.591 128 N HA 0.497 5.239 4.740 0.003 0.000 0.263 128 N C -1.643 173.969 175.510 0.170 0.000 1.308 128 N CA -0.301 52.860 53.050 0.185 0.000 0.837 128 N CB 2.581 41.254 38.487 0.309 0.000 1.548 128 N HN -0.277 nan 8.380 nan 0.000 0.493 129 V N 2.356 122.383 119.914 0.189 0.000 2.709 129 V HA 0.760 4.882 4.120 0.003 0.000 0.308 129 V C -1.031 175.219 176.094 0.260 0.000 1.062 129 V CA -0.668 61.704 62.300 0.119 0.000 0.901 129 V CB 1.153 33.006 31.823 0.051 0.000 1.003 129 V HN 0.640 nan 8.190 nan 0.000 0.425 130 F N 0.763 120.832 119.950 0.197 0.000 2.686 130 F HA 0.876 5.405 4.527 0.003 0.000 0.311 130 F C -0.733 175.262 175.800 0.325 0.000 1.128 130 F CA -0.819 57.329 58.000 0.246 0.000 0.946 130 F CB 2.004 41.183 39.000 0.297 0.000 1.336 130 F HN 0.453 nan 8.300 nan 0.000 0.457 131 T N 0.975 115.864 114.554 0.559 0.000 2.916 131 T HA 0.514 4.866 4.350 0.003 0.000 0.298 131 T C -2.465 172.419 174.700 0.306 0.000 1.031 131 T CA -1.921 60.466 62.100 0.478 0.000 0.993 131 T CB 1.866 71.054 68.868 0.533 0.000 1.045 131 T HN 0.469 nan 8.240 nan 0.000 0.454 132 P HA 0.034 nan 4.420 nan 0.000 0.225 132 P C -0.044 177.032 177.300 -0.373 0.000 1.148 132 P CA 0.751 63.381 63.100 -0.784 0.000 0.779 132 P CB 0.190 31.585 31.700 -0.507 0.000 0.780 133 Q N -0.644 119.163 119.800 0.012 0.000 2.260 133 Q HA 0.216 4.558 4.340 0.003 0.000 0.242 133 Q C 1.159 177.247 176.000 0.147 0.000 0.932 133 Q CA 0.028 55.888 55.803 0.095 0.000 0.891 133 Q CB 0.758 29.622 28.738 0.211 0.000 1.222 133 Q HN -0.209 nan 8.270 nan 0.000 0.453 134 K N -0.088 120.380 120.400 0.113 0.000 2.354 134 K HA 0.151 4.472 4.320 0.003 0.000 0.194 134 K C 0.209 176.899 176.600 0.151 0.000 1.045 134 K CA 0.482 56.849 56.287 0.134 0.000 1.026 134 K CB 0.686 33.244 32.500 0.096 0.000 0.866 134 K HN 0.880 nan 8.250 nan 0.000 0.530 135 T N -2.979 111.622 114.554 0.078 0.000 2.812 135 T HA 0.291 4.643 4.350 0.003 0.000 0.294 135 T C 0.755 175.280 174.700 -0.292 0.000 1.159 135 T CA -0.825 61.268 62.100 -0.012 0.000 1.008 135 T CB 1.033 69.899 68.868 -0.004 0.000 1.289 135 T HN -0.135 nan 8.240 nan 0.000 0.514 136 L N 0.785 121.748 121.223 -0.434 0.000 2.093 136 L HA 0.174 4.516 4.340 0.003 0.000 0.208 136 L C 2.492 179.214 176.870 -0.247 0.000 1.085 136 L CA 2.302 56.771 54.840 -0.619 0.000 0.755 136 L CB -1.065 40.762 42.059 -0.387 0.000 0.904 136 L HN 0.947 nan 8.230 nan 0.000 0.435 137 E N -0.097 120.020 120.200 -0.139 0.000 2.153 137 E HA -0.275 4.077 4.350 0.003 0.000 0.194 137 E C 2.131 178.707 176.600 -0.039 0.000 0.988 137 E CA 1.703 58.059 56.400 -0.073 0.000 0.811 137 E CB -0.201 29.470 29.700 -0.048 0.000 0.746 137 E HN 0.685 nan 8.360 nan 0.000 0.466 138 E N -1.138 119.049 120.200 -0.022 0.000 2.318 138 E HA -0.046 4.306 4.350 0.003 0.000 0.193 138 E C -0.207 176.442 176.600 0.082 0.000 0.998 138 E CA -0.349 56.063 56.400 0.020 0.000 0.859 138 E CB -0.082 29.633 29.700 0.024 0.000 0.812 138 E HN 0.210 nan 8.360 nan 0.000 0.492 139 F N 2.700 122.583 119.950 -0.111 0.000 2.593 139 F HA -0.090 4.439 4.527 0.003 0.000 0.393 139 F C 0.912 176.794 175.800 0.137 0.000 1.037 139 F CA 0.848 58.834 58.000 -0.022 0.000 1.195 139 F CB 0.444 39.328 39.000 -0.193 0.000 1.034 139 F HN 0.075 nan 8.300 nan 0.000 0.552 140 Q N 1.744 121.428 119.800 -0.193 0.000 2.427 140 Q HA 0.248 4.590 4.340 0.003 0.000 0.249 140 Q C -0.851 174.863 176.000 -0.478 0.000 0.783 140 Q CA -0.379 55.257 55.803 -0.278 0.000 0.978 140 Q CB 0.550 29.229 28.738 -0.098 0.000 1.273 140 Q HN 0.392 nan 8.270 nan 0.000 0.524 141 D N 1.895 122.145 120.400 -0.249 0.000 2.192 141 D HA 0.447 5.089 4.640 0.003 0.000 0.246 141 D C -0.885 175.392 176.300 -0.039 0.000 1.042 141 D CA -0.376 53.489 54.000 -0.225 0.000 0.847 141 D CB 2.829 43.576 40.800 -0.088 0.000 1.186 141 D HN -0.039 nan 8.370 nan 0.000 0.461 142 V N 2.551 122.314 119.914 -0.252 0.000 2.495 142 V HA 0.343 4.464 4.120 0.003 0.000 0.298 142 V C -0.978 174.811 176.094 -0.509 0.000 1.031 142 V CA -0.772 61.443 62.300 -0.143 0.000 0.871 142 V CB 1.022 32.804 31.823 -0.069 0.000 0.988 142 V HN 0.387 nan 8.190 nan 0.000 0.432 143 Y N 4.321 124.321 120.300 -0.499 0.000 2.350 143 Y HA 0.653 5.205 4.550 0.003 0.000 0.338 143 Y C -0.115 175.446 175.900 -0.564 0.000 0.961 143 Y CA -0.727 56.950 58.100 -0.704 0.000 1.100 143 Y CB 1.767 39.438 38.460 -1.315 0.000 1.179 143 Y HN 0.436 nan 8.280 nan 0.000 0.454 144 L N 4.507 125.605 121.223 -0.208 0.000 2.296 144 L HA 0.639 4.981 4.340 0.003 0.000 0.286 144 L C -0.797 176.037 176.870 -0.060 0.000 1.023 144 L CA -1.130 53.648 54.840 -0.105 0.000 0.812 144 L CB 1.302 43.319 42.059 -0.070 0.000 1.223 144 L HN 0.304 nan 8.230 nan 0.000 0.421 145 V N 4.375 124.278 119.914 -0.018 0.000 2.347 145 V HA 0.459 4.581 4.120 0.003 0.000 0.280 145 V C 0.212 176.317 176.094 0.017 0.000 1.021 145 V CA -0.260 62.025 62.300 -0.025 0.000 0.847 145 V CB 1.335 33.135 31.823 -0.039 0.000 0.990 145 V HN 0.747 nan 8.190 nan 0.000 0.444 146 M N 3.261 122.869 119.600 0.014 0.000 2.724 146 M HA 0.505 4.987 4.480 0.003 0.000 0.310 146 M C 0.288 176.607 176.300 0.031 0.000 1.217 146 M CA -0.679 54.638 55.300 0.028 0.000 0.894 146 M CB 1.846 34.461 32.600 0.025 0.000 1.719 146 M HN 0.779 nan 8.290 nan 0.000 0.479 147 E N 1.043 121.262 120.200 0.033 0.000 2.422 147 E HA 0.189 4.541 4.350 0.003 0.000 0.260 147 E C -1.257 175.360 176.600 0.029 0.000 1.108 147 E CA -0.518 55.902 56.400 0.033 0.000 0.943 147 E CB 0.817 30.533 29.700 0.027 0.000 0.961 147 E HN 0.406 nan 8.360 nan 0.000 0.443 148 L N 3.247 124.491 121.223 0.035 0.000 2.257 148 L HA 0.233 4.575 4.340 0.003 0.000 0.290 148 L C -0.448 176.437 176.870 0.026 0.000 1.044 148 L CA -0.402 54.458 54.840 0.034 0.000 0.810 148 L CB 0.973 43.061 42.059 0.049 0.000 1.193 148 L HN 0.626 nan 8.230 nan 0.000 0.425 149 M N 2.589 122.199 119.600 0.016 0.000 2.219 149 M HA 0.267 4.748 4.480 0.003 0.000 0.280 149 M C 0.736 177.044 176.300 0.012 0.000 1.189 149 M CA -0.150 55.156 55.300 0.009 0.000 1.010 149 M CB 0.395 32.992 32.600 -0.004 0.000 1.422 149 M HN 0.474 nan 8.290 nan 0.000 0.504 150 D N -0.212 120.193 120.400 0.009 0.000 2.327 150 D HA 0.396 5.038 4.640 0.003 0.000 0.205 150 D C 0.162 176.466 176.300 0.006 0.000 0.989 150 D CA 0.530 54.536 54.000 0.011 0.000 0.873 150 D CB 0.699 41.507 40.800 0.013 0.000 0.955 150 D HN 0.557 nan 8.370 nan 0.000 0.515 151 A N 0.444 123.263 122.820 -0.000 0.000 2.515 151 A HA 0.460 4.781 4.320 0.003 0.000 0.292 151 A C -1.351 176.225 177.584 -0.014 0.000 1.065 151 A CA -0.837 51.197 52.037 -0.004 0.000 0.641 151 A CB 0.823 19.822 19.000 -0.002 0.000 1.306 151 A HN 0.114 nan 8.150 nan 0.000 0.441 152 N N -0.235 118.455 118.700 -0.017 0.000 2.563 152 N HA 0.690 5.431 4.740 0.003 0.000 0.288 152 N C -0.222 175.269 175.510 -0.031 0.000 1.246 152 N CA -0.739 52.292 53.050 -0.030 0.000 0.946 152 N CB 0.313 38.781 38.487 -0.032 0.000 1.213 152 N HN 0.657 nan 8.380 nan 0.000 0.578 156 V N 1.755 121.675 119.914 0.010 0.000 2.407 156 V HA -0.214 3.907 4.120 0.003 0.000 0.248 156 V C 2.066 178.182 176.094 0.037 0.000 1.055 156 V CA 2.125 64.436 62.300 0.018 0.000 1.049 156 V CB -0.474 31.354 31.823 0.010 0.000 0.662 156 V HN 0.300 nan 8.190 nan 0.000 0.455 157 I N -0.405 120.190 120.570 0.041 0.000 2.394 157 I HA -0.214 3.957 4.170 0.003 0.000 0.251 157 I C 2.653 178.850 176.117 0.133 0.000 1.136 157 I CA 0.902 62.249 61.300 0.078 0.000 1.425 157 I CB -0.401 37.636 38.000 0.061 0.000 1.079 157 I HN 0.279 nan 8.210 nan 0.000 0.425 158 Q N 0.936 120.775 119.800 0.065 0.000 2.077 158 Q HA -0.132 4.210 4.340 0.003 0.000 0.206 158 Q C 1.230 177.208 176.000 -0.037 0.000 0.989 158 Q CA 1.307 57.120 55.803 0.016 0.000 0.853 158 Q CB -0.550 28.185 28.738 -0.005 0.000 0.907 158 Q HN 0.596 nan 8.270 nan 0.000 0.418 159 M N -0.166 119.432 119.600 -0.002 0.000 2.226 159 M HA 0.232 4.714 4.480 0.003 0.000 0.324 159 M C 0.510 176.807 176.300 -0.006 0.000 1.112 159 M CA -0.048 55.238 55.300 -0.023 0.000 1.176 159 M CB 0.761 33.362 32.600 0.002 0.000 1.430 159 M HN -0.096 nan 8.290 nan 0.000 0.462 160 E N 1.061 121.238 120.200 -0.039 0.000 2.435 160 E HA 0.168 4.520 4.350 0.003 0.000 0.256 160 E C -1.297 175.359 176.600 0.093 0.000 1.245 160 E CA -0.258 56.148 56.400 0.010 0.000 0.989 160 E CB 0.746 30.435 29.700 -0.018 0.000 0.983 160 E HN 0.518 nan 8.360 nan 0.000 0.480 161 L N 1.778 123.059 121.223 0.097 0.000 2.319 161 L HA 0.380 4.722 4.340 0.003 0.000 0.267 161 L C -0.471 176.386 176.870 -0.022 0.000 1.011 161 L CA -0.307 54.552 54.840 0.032 0.000 0.818 161 L CB 1.749 43.800 42.059 -0.014 0.000 1.316 161 L HN 0.607 nan 8.230 nan 0.000 0.432 162 D N 0.395 120.789 120.400 -0.010 0.000 2.863 162 D HA 0.172 4.814 4.640 0.003 0.000 0.245 162 D C 0.537 176.884 176.300 0.078 0.000 1.211 162 D CA -0.307 53.714 54.000 0.036 0.000 0.888 162 D CB 1.318 42.166 40.800 0.080 0.000 1.483 162 D HN 0.471 nan 8.370 nan 0.000 0.533 163 H N 2.194 121.388 119.070 0.207 0.000 2.457 163 H HA -0.086 4.472 4.556 0.003 0.000 0.294 163 H C 1.372 176.801 175.328 0.169 0.000 1.064 163 H CA 1.201 57.388 56.048 0.231 0.000 1.330 163 H CB 0.567 30.445 29.762 0.194 0.000 1.395 163 H HN 0.622 nan 8.280 nan 0.000 0.541 164 E N 1.201 121.582 120.200 0.302 0.000 2.046 164 E HA -0.130 4.222 4.350 0.003 0.000 0.190 164 E C 2.496 179.314 176.600 0.363 0.000 0.982 164 E CA 0.491 57.086 56.400 0.325 0.000 0.800 164 E CB 0.199 30.047 29.700 0.247 0.000 0.756 164 E HN 0.265 nan 8.360 nan 0.000 0.449 165 R N 0.328 120.972 120.500 0.241 0.000 2.073 165 R HA -0.173 4.169 4.340 0.003 0.000 0.234 165 R C 2.471 178.891 176.300 0.200 0.000 1.134 165 R CA 1.768 57.988 56.100 0.201 0.000 0.952 165 R CB -0.376 30.006 30.300 0.137 0.000 0.850 165 R HN 0.312 nan 8.270 nan 0.000 0.433 166 M N 0.959 120.681 119.600 0.204 0.000 2.082 166 M HA -0.215 4.267 4.480 0.003 0.000 0.258 166 M C 2.295 178.761 176.300 0.278 0.000 1.071 166 M CA 2.639 58.073 55.300 0.223 0.000 1.103 166 M CB -0.141 32.618 32.600 0.264 0.000 1.307 166 M HN 0.378 nan 8.290 nan 0.000 0.409 167 S N -0.731 115.152 115.700 0.304 0.000 2.383 167 S HA -0.233 4.239 4.470 0.003 0.000 0.229 167 S C 1.877 176.648 174.600 0.285 0.000 1.030 167 S CA 1.335 59.704 58.200 0.281 0.000 1.002 167 S CB -1.212 62.010 63.200 0.037 0.000 0.829 167 S HN 0.685 nan 8.310 nan 0.000 0.467 168 Y N 2.317 122.580 120.300 -0.062 0.000 2.181 168 Y HA 0.090 4.641 4.550 0.003 0.000 0.288 168 Y C 1.966 177.699 175.900 -0.277 0.000 1.146 168 Y CA 0.931 58.617 58.100 -0.689 0.000 1.164 168 Y CB -0.508 37.466 38.460 -0.810 0.000 0.982 168 Y HN 0.237 nan 8.280 nan 0.000 0.515 169 L N -1.091 120.047 121.223 -0.142 0.000 2.044 169 L HA -0.196 4.145 4.340 0.003 0.000 0.205 169 L C 2.405 179.206 176.870 -0.114 0.000 1.075 169 L CA 0.968 55.698 54.840 -0.183 0.000 0.747 169 L CB -0.635 41.383 42.059 -0.069 0.000 0.903 169 L HN 0.182 nan 8.230 nan 0.000 0.435 170 L N -1.403 119.825 121.223 0.008 0.000 2.046 170 L HA -0.275 4.067 4.340 0.003 0.000 0.208 170 L C 2.650 179.554 176.870 0.058 0.000 1.077 170 L CA 1.423 56.290 54.840 0.045 0.000 0.747 170 L CB -0.823 41.320 42.059 0.140 0.000 0.896 170 L HN 0.200 nan 8.230 nan 0.000 0.432 171 Y N 1.143 121.415 120.300 -0.048 0.000 2.081 171 Y HA -0.347 4.204 4.550 0.002 0.000 0.280 171 Y C 2.727 178.555 175.900 -0.119 0.000 1.163 171 Y CA 1.888 59.965 58.100 -0.039 0.000 1.135 171 Y CB -0.385 38.052 38.460 -0.039 0.000 0.970 171 Y HN 0.166 nan 8.280 nan 0.000 0.498 172 Q N -0.479 119.140 119.800 -0.301 0.000 2.181 172 Q HA -0.242 4.099 4.340 0.003 0.000 0.205 172 Q C 2.454 178.280 176.000 -0.290 0.000 0.980 172 Q CA 1.872 57.439 55.803 -0.393 0.000 0.862 172 Q CB -0.221 28.268 28.738 -0.414 0.000 0.905 172 Q HN 0.599 nan 8.270 nan 0.000 0.429 173 M N 0.242 119.709 119.600 -0.222 0.000 2.086 173 M HA -0.114 4.368 4.480 0.003 0.000 0.261 173 M C 0.772 176.960 176.300 -0.186 0.000 1.067 173 M CA 1.044 56.236 55.300 -0.180 0.000 1.116 173 M CB 0.032 32.552 32.600 -0.134 0.000 1.348 173 M HN 0.124 nan 8.290 nan 0.000 0.407 177 I N 1.750 122.157 120.570 -0.271 0.000 2.118 177 I HA -0.184 3.988 4.170 0.003 0.000 0.241 177 I C 2.641 178.420 176.117 -0.563 0.000 1.070 177 I CA 2.180 63.254 61.300 -0.377 0.000 1.327 177 I CB -0.118 37.681 38.000 -0.334 0.000 1.034 177 I HN 0.263 nan 8.210 nan 0.000 0.405 178 K N -0.074 120.096 120.400 -0.383 0.000 2.089 178 K HA -0.319 4.003 4.320 0.003 0.000 0.210 178 K C 2.396 178.911 176.600 -0.141 0.000 1.048 178 K CA 1.904 58.053 56.287 -0.230 0.000 0.926 178 K CB -0.339 32.097 32.500 -0.107 0.000 0.714 178 K HN 0.464 nan 8.250 nan 0.000 0.448 179 H N 0.553 119.456 119.070 -0.278 0.000 2.357 179 H HA -0.089 4.469 4.556 0.003 0.000 0.301 179 H C 2.127 177.407 175.328 -0.081 0.000 1.082 179 H CA 1.752 57.669 56.048 -0.219 0.000 1.342 179 H CB 0.005 29.456 29.762 -0.518 0.000 1.389 179 H HN 0.204 nan 8.280 nan 0.000 0.511 180 L N -0.148 121.026 121.223 -0.083 0.000 2.012 180 L HA -0.236 4.106 4.340 0.003 0.000 0.210 180 L C 2.588 179.527 176.870 0.116 0.000 1.073 180 L CA 1.592 56.453 54.840 0.036 0.000 0.748 180 L CB -0.709 41.417 42.059 0.111 0.000 0.891 180 L HN 0.455 nan 8.230 nan 0.000 0.431 181 H N -1.371 117.690 119.070 -0.016 0.000 2.421 181 H HA -0.104 4.453 4.556 0.003 0.000 0.298 181 H C 2.487 177.800 175.328 -0.025 0.000 1.087 181 H CA 0.923 56.973 56.048 0.004 0.000 1.330 181 H CB 0.174 29.950 29.762 0.023 0.000 1.388 181 H HN 0.296 nan 8.280 nan 0.000 0.526 182 S N 0.612 116.342 115.700 0.049 0.000 2.387 182 S HA -0.072 4.400 4.470 0.003 0.000 0.226 182 S C 2.364 176.927 174.600 -0.061 0.000 1.026 182 S CA 0.652 58.840 58.200 -0.020 0.000 0.972 182 S CB -0.075 63.089 63.200 -0.061 0.000 0.814 182 S HN 0.499 nan 8.310 nan 0.000 0.477 183 A N 0.596 123.339 122.820 -0.128 0.000 2.216 183 A HA 0.362 4.684 4.320 0.003 0.000 0.214 183 A C 1.698 179.281 177.584 -0.001 0.000 1.160 183 A CA 1.074 53.063 52.037 -0.080 0.000 0.725 183 A CB -0.949 17.987 19.000 -0.107 0.000 0.784 183 A HN 0.993 nan 8.150 nan 0.000 0.472 184 G N -1.633 107.185 108.800 0.031 0.000 2.132 184 G HA2 -0.198 3.763 3.960 0.003 0.000 0.228 184 G HA3 -0.198 3.763 3.960 0.003 0.000 0.228 184 G C -0.065 174.879 174.900 0.073 0.000 1.000 184 G CA 0.203 45.329 45.100 0.044 0.000 0.693 184 G HN 0.478 nan 8.290 nan 0.000 0.515 185 I N 0.980 121.620 120.570 0.116 0.000 2.355 185 I HA 0.519 4.691 4.170 0.003 0.000 0.288 185 I C 0.347 176.601 176.117 0.228 0.000 0.999 185 I CA -0.899 60.494 61.300 0.155 0.000 1.163 185 I CB 1.362 39.471 38.000 0.181 0.000 1.316 185 I HN 0.022 nan 8.210 nan 0.000 0.454 186 I N 5.455 126.127 120.570 0.170 0.000 2.377 186 I HA 0.236 4.408 4.170 0.003 0.000 0.293 186 I C 1.064 177.277 176.117 0.161 0.000 0.987 186 I CA -0.498 60.905 61.300 0.171 0.000 1.185 186 I CB 1.528 39.603 38.000 0.125 0.000 1.341 186 I HN 0.644 nan 8.210 nan 0.000 0.455 187 H N 6.144 125.284 119.070 0.117 0.000 2.287 187 H HA 0.114 4.672 4.556 0.003 0.000 0.309 187 H C 1.098 176.414 175.328 -0.020 0.000 1.059 187 H CA 1.732 57.813 56.048 0.055 0.000 1.357 187 H CB 0.462 30.252 29.762 0.045 0.000 1.409 187 H HN 0.597 nan 8.280 nan 0.000 0.515 188 R N -0.960 119.658 120.500 0.196 0.000 3.862 188 R HA -0.182 4.160 4.340 0.003 0.000 0.470 188 R C -0.253 176.125 176.300 0.130 0.000 0.879 188 R CA 1.386 57.517 56.100 0.051 0.000 1.508 188 R CB -1.373 28.830 30.300 -0.163 0.000 2.170 188 R HN 0.312 nan 8.270 nan 0.000 0.496 189 D N 0.519 121.099 120.400 0.301 0.000 2.895 189 D HA 0.256 4.898 4.640 0.003 0.000 0.350 189 D C -0.608 175.709 176.300 0.028 0.000 1.389 189 D CA -0.199 53.911 54.000 0.183 0.000 0.812 189 D CB 0.293 41.195 40.800 0.170 0.000 1.164 189 D HN 0.104 nan 8.370 nan 0.000 0.455 190 L N 1.823 122.919 121.223 -0.211 0.000 2.410 190 L HA 0.247 4.589 4.340 0.003 0.000 0.273 190 L C 0.639 177.361 176.870 -0.247 0.000 1.144 190 L CA 0.440 55.047 54.840 -0.389 0.000 0.863 190 L CB 0.417 42.240 42.059 -0.394 0.000 1.140 190 L HN 0.072 nan 8.230 nan 0.000 0.463 191 K N 2.523 122.727 120.400 -0.326 0.000 2.556 191 K HA 0.448 4.770 4.320 0.003 0.000 0.274 191 K C -2.788 173.560 176.600 -0.421 0.000 0.966 191 K CA -1.713 54.241 56.287 -0.555 0.000 0.865 191 K CB 1.718 33.951 32.500 -0.444 0.000 1.444 191 K HN -0.060 nan 8.250 nan 0.000 0.433 192 P HA -0.249 nan 4.420 nan 0.000 0.217 192 P C 1.114 178.322 177.300 -0.154 0.000 1.151 192 P CA 1.913 64.863 63.100 -0.251 0.000 0.849 192 P CB 0.033 31.624 31.700 -0.182 0.000 0.787 193 S N -1.232 114.388 115.700 -0.133 0.000 2.562 193 S HA -0.040 4.432 4.470 0.003 0.000 0.221 193 S C 1.163 175.721 174.600 -0.069 0.000 0.975 193 S CA 0.521 58.678 58.200 -0.071 0.000 0.918 193 S CB -1.138 62.042 63.200 -0.033 0.000 0.772 193 S HN 0.233 nan 8.310 nan 0.000 0.531 194 N N 0.845 119.487 118.700 -0.098 0.000 2.275 194 N HA 0.302 5.044 4.740 0.003 0.000 0.236 194 N C -0.517 174.929 175.510 -0.107 0.000 1.154 194 N CA -0.476 52.525 53.050 -0.081 0.000 0.866 194 N CB -0.289 38.170 38.487 -0.046 0.000 1.093 194 N HN 0.428 nan 8.380 nan 0.000 0.515 195 I N 0.863 121.363 120.570 -0.118 0.000 2.406 195 I HA 0.383 4.555 4.170 0.003 0.000 0.290 195 I C -0.327 175.738 176.117 -0.087 0.000 0.999 195 I CA -1.409 59.820 61.300 -0.118 0.000 1.124 195 I CB 2.080 39.993 38.000 -0.145 0.000 1.289 195 I HN -0.079 nan 8.210 nan 0.000 0.441 196 V N 4.996 124.864 119.914 -0.077 0.000 2.667 196 V HA 0.879 5.000 4.120 0.003 0.000 0.308 196 V C -0.300 175.761 176.094 -0.055 0.000 1.048 196 V CA -0.701 61.566 62.300 -0.054 0.000 0.928 196 V CB 1.743 33.543 31.823 -0.038 0.000 1.004 196 V HN 0.542 nan 8.190 nan 0.000 0.444 197 V N 0.133 120.024 119.914 -0.039 0.000 2.962 197 V HA 0.700 4.822 4.120 0.003 0.000 0.313 197 V C -0.408 175.679 176.094 -0.012 0.000 1.099 197 V CA -0.919 61.361 62.300 -0.032 0.000 0.971 197 V CB 1.807 33.613 31.823 -0.030 0.000 1.028 197 V HN 1.011 nan 8.190 nan 0.000 0.430 198 K N 1.173 121.571 120.400 -0.003 0.000 2.148 198 K HA 0.427 4.748 4.320 0.003 0.000 0.239 198 K C 1.427 178.039 176.600 0.019 0.000 1.018 198 K CA 0.148 56.441 56.287 0.011 0.000 0.923 198 K CB 1.675 34.185 32.500 0.016 0.000 1.117 198 K HN 0.973 nan 8.250 nan 0.000 0.477 199 S N -0.280 115.433 115.700 0.021 0.000 2.423 199 S HA -0.140 4.332 4.470 0.003 0.000 0.231 199 S C 0.639 175.258 174.600 0.032 0.000 1.014 199 S CA 0.908 59.123 58.200 0.024 0.000 0.965 199 S CB -0.547 62.665 63.200 0.020 0.000 0.785 199 S HN 0.701 nan 8.310 nan 0.000 0.495 203 L N 1.310 122.440 121.223 -0.155 0.000 2.386 203 L HA 0.886 5.228 4.340 0.003 0.000 0.271 203 L C -1.282 175.518 176.870 -0.117 0.000 0.993 203 L CA -0.732 54.023 54.840 -0.142 0.000 0.819 203 L CB 1.690 43.631 42.059 -0.196 0.000 1.294 203 L HN 0.832 nan 8.230 nan 0.000 0.414 204 K N 5.490 125.833 120.400 -0.095 0.000 2.443 204 K HA 0.509 4.830 4.320 0.003 0.000 0.252 204 K C -1.184 175.353 176.600 -0.105 0.000 0.933 204 K CA -0.591 55.645 56.287 -0.086 0.000 0.792 204 K CB 2.538 35.004 32.500 -0.057 0.000 1.185 204 K HN 0.518 nan 8.250 nan 0.000 0.425 205 I N 4.171 124.665 120.570 -0.127 0.000 2.533 205 I HA -0.056 4.115 4.170 0.003 0.000 0.284 205 I C 1.365 177.376 176.117 -0.178 0.000 1.109 205 I CA 0.019 61.224 61.300 -0.159 0.000 1.412 205 I CB 0.416 38.307 38.000 -0.182 0.000 1.396 205 I HN 0.576 nan 8.210 nan 0.000 0.543 206 L N 4.631 125.768 121.223 -0.143 0.000 2.179 206 L HA -0.021 4.321 4.340 0.003 0.000 0.208 206 L C 0.594 177.358 176.870 -0.176 0.000 1.096 206 L CA 0.985 55.755 54.840 -0.118 0.000 0.779 206 L CB -0.188 41.832 42.059 -0.066 0.000 0.922 206 L HN 0.803 nan 8.230 nan 0.000 0.443 207 D N -3.088 117.178 120.400 -0.223 0.000 2.744 207 D HA 0.130 4.772 4.640 0.003 0.000 0.304 207 D C -0.290 175.703 176.300 -0.512 0.000 1.179 207 D CA -0.565 53.286 54.000 -0.249 0.000 1.024 207 D CB 0.793 41.576 40.800 -0.027 0.000 1.453 207 D HN -0.152 nan 8.370 nan 0.000 0.529 208 F N -0.498 119.302 119.950 -0.249 0.000 2.706 208 F HA 0.527 5.056 4.527 0.003 0.000 0.313 208 F C 1.575 176.944 175.800 -0.718 0.000 1.096 208 F CA 0.546 58.304 58.000 -0.403 0.000 1.219 208 F CB 0.996 39.892 39.000 -0.173 0.000 1.051 208 F HN 0.825 nan 8.300 nan 0.000 0.568 209 G N 1.170 109.555 108.800 -0.691 0.000 2.512 209 G HA2 -0.240 3.721 3.960 0.003 0.000 0.240 209 G HA3 -0.240 3.721 3.960 0.003 0.000 0.240 209 G C -0.511 174.304 174.900 -0.142 0.000 1.246 209 G CA -0.704 44.110 45.100 -0.476 0.000 0.919 209 G HN 0.072 nan 8.290 nan 0.000 0.577 210 L N 1.282 122.458 121.223 -0.078 0.000 2.367 210 L HA 0.557 4.899 4.340 0.003 0.000 0.275 210 L C 1.605 178.463 176.870 -0.019 0.000 1.129 210 L CA -0.194 54.623 54.840 -0.040 0.000 0.839 210 L CB 0.598 42.634 42.059 -0.038 0.000 1.133 210 L HN 1.208 nan 8.230 nan 0.000 0.453 228 Y N 0.543 120.878 120.300 0.059 0.000 2.384 228 Y HA -0.099 4.452 4.550 0.003 0.000 0.289 228 Y C 1.021 176.804 175.900 -0.195 0.000 1.152 228 Y CA 1.247 59.259 58.100 -0.146 0.000 1.258 228 Y CB -0.335 37.868 38.460 -0.428 0.000 0.979 228 Y HN 0.227 nan 8.280 nan 0.000 0.549 229 Y N -1.010 119.498 120.300 0.345 0.000 2.716 229 Y HA 0.385 4.936 4.550 0.003 0.000 0.260 229 Y C 0.298 176.396 175.900 0.329 0.000 1.141 229 Y CA -1.087 57.214 58.100 0.336 0.000 1.168 229 Y CB 0.080 38.660 38.460 0.200 0.000 1.189 229 Y HN -0.256 nan 8.280 nan 0.000 0.549 230 R N 1.148 121.871 120.500 0.370 0.000 2.346 230 R HA 0.714 5.056 4.340 0.003 0.000 0.311 230 R C 0.159 176.474 176.300 0.026 0.000 0.983 230 R CA -0.694 55.527 56.100 0.200 0.000 0.880 230 R CB 1.282 31.631 30.300 0.081 0.000 1.100 230 R HN 0.297 nan 8.270 nan 0.000 0.453 231 A N 4.555 127.311 122.820 -0.108 0.000 2.466 231 A HA 0.162 4.484 4.320 0.003 0.000 0.238 231 A C -1.586 175.646 177.584 -0.586 0.000 1.074 231 A CA -1.076 50.593 52.037 -0.614 0.000 0.774 231 A CB -0.013 18.870 19.000 -0.194 0.000 1.015 231 A HN 0.545 nan 8.150 nan 0.000 0.498 232 P HA -0.214 nan 4.420 nan 0.000 0.217 232 P C 1.243 178.442 177.300 -0.170 0.000 1.148 232 P CA 1.728 64.592 63.100 -0.394 0.000 0.828 232 P CB 0.157 31.626 31.700 -0.385 0.000 0.783 233 E N -0.716 119.425 120.200 -0.098 0.000 2.216 233 E HA -0.054 4.298 4.350 0.003 0.000 0.192 233 E C 1.884 178.465 176.600 -0.033 0.000 0.988 233 E CA 0.933 57.330 56.400 -0.006 0.000 0.834 233 E CB -1.266 28.477 29.700 0.071 0.000 0.772 233 E HN 0.105 nan 8.360 nan 0.000 0.479 234 V N 1.478 121.353 119.914 -0.065 0.000 2.323 234 V HA -0.162 3.960 4.120 0.003 0.000 0.244 234 V C 2.537 178.577 176.094 -0.090 0.000 1.041 234 V CA 1.289 63.554 62.300 -0.058 0.000 1.025 234 V CB -0.367 31.409 31.823 -0.079 0.000 0.656 234 V HN 0.114 nan 8.190 nan 0.000 0.451 235 I N -0.352 120.121 120.570 -0.161 0.000 2.226 235 I HA -0.232 3.940 4.170 0.003 0.000 0.245 235 I C 1.886 177.855 176.117 -0.247 0.000 1.100 235 I CA 1.645 62.786 61.300 -0.265 0.000 1.374 235 I CB -0.116 37.705 38.000 -0.298 0.000 1.057 235 I HN 0.216 nan 8.210 nan 0.000 0.413 236 L N 0.226 121.317 121.223 -0.221 0.000 2.612 236 L HA 0.199 4.541 4.340 0.003 0.000 0.230 236 L C 1.422 178.209 176.870 -0.139 0.000 1.140 236 L CA 0.400 55.105 54.840 -0.226 0.000 0.896 236 L CB -0.533 41.338 42.059 -0.314 0.000 1.065 236 L HN 0.493 nan 8.230 nan 0.000 0.447 237 G N 1.087 109.840 108.800 -0.080 0.000 2.153 237 G HA2 -0.312 3.650 3.960 0.003 0.000 0.252 237 G HA3 -0.312 3.650 3.960 0.003 0.000 0.252 237 G C 0.308 175.185 174.900 -0.038 0.000 0.994 237 G CA 0.747 45.828 45.100 -0.032 0.000 0.698 237 G HN 0.410 nan 8.290 nan 0.000 0.521 238 M N 0.296 119.863 119.600 -0.056 0.000 2.649 238 M HA 0.739 5.221 4.480 0.003 0.000 0.294 238 M C 0.974 177.273 176.300 -0.002 0.000 1.206 238 M CA 0.040 55.300 55.300 -0.066 0.000 0.928 238 M CB 0.965 33.475 32.600 -0.150 0.000 1.571 238 M HN 0.635 nan 8.290 nan 0.000 0.501 239 G N 1.361 110.144 108.800 -0.029 0.000 2.670 239 G HA2 0.213 4.174 3.960 0.003 0.000 0.233 239 G HA3 0.213 4.174 3.960 0.003 0.000 0.233 239 G C -1.100 173.830 174.900 0.050 0.000 1.251 239 G CA -0.100 44.979 45.100 -0.035 0.000 0.849 239 G HN 0.920 nan 8.290 nan 0.000 0.588 240 Y N -1.771 118.520 120.300 -0.015 0.000 2.609 240 Y HA 0.863 5.414 4.550 0.003 0.000 0.342 240 Y C -0.303 175.591 175.900 -0.010 0.000 1.058 240 Y CA -1.546 56.551 58.100 -0.005 0.000 1.055 240 Y CB 1.657 40.119 38.460 0.002 0.000 1.292 240 Y HN 0.568 nan 8.280 nan 0.000 0.476 241 K N 0.363 120.887 120.400 0.206 0.000 2.466 241 K HA 0.262 4.584 4.320 0.003 0.000 0.277 241 K C 0.241 176.912 176.600 0.118 0.000 1.039 241 K CA -0.910 55.428 56.287 0.084 0.000 0.904 241 K CB 2.042 34.553 32.500 0.019 0.000 1.506 241 K HN 0.689 nan 8.250 nan 0.000 0.441 242 E N 1.040 121.222 120.200 -0.030 0.000 2.164 242 E HA -0.284 4.068 4.350 0.003 0.000 0.206 242 E C 1.052 177.683 176.600 0.051 0.000 1.032 242 E CA 2.268 58.543 56.400 -0.207 0.000 0.832 242 E CB -0.221 29.373 29.700 -0.177 0.000 0.742 242 E HN 0.506 nan 8.360 nan 0.000 0.460 243 N N 0.242 119.017 118.700 0.125 0.000 2.449 243 N HA -0.056 4.686 4.740 0.003 0.000 0.191 243 N C 1.392 177.023 175.510 0.202 0.000 1.161 243 N CA 0.354 53.511 53.050 0.180 0.000 0.863 243 N CB -0.012 38.566 38.487 0.151 0.000 0.980 243 N HN 0.124 nan 8.380 nan 0.000 0.458 244 V N 0.838 120.865 119.914 0.189 0.000 2.392 244 V HA -0.227 3.895 4.120 0.003 0.000 0.249 244 V C 1.195 177.419 176.094 0.217 0.000 1.059 244 V CA 2.087 64.496 62.300 0.182 0.000 1.051 244 V CB -0.399 31.498 31.823 0.124 0.000 0.658 244 V HN 0.187 nan 8.190 nan 0.000 0.455 245 D N -0.297 120.234 120.400 0.218 0.000 2.264 245 D HA -0.054 4.588 4.640 0.003 0.000 0.208 245 D C 2.006 178.411 176.300 0.175 0.000 0.966 245 D CA 0.831 54.951 54.000 0.199 0.000 0.864 245 D CB -0.012 40.933 40.800 0.242 0.000 0.933 245 D HN 0.393 nan 8.370 nan 0.000 0.499 246 I N 0.209 120.900 120.570 0.202 0.000 2.439 246 I HA -0.179 3.993 4.170 0.003 0.000 0.251 246 I C 2.296 178.522 176.117 0.181 0.000 1.139 246 I CA 0.501 61.894 61.300 0.155 0.000 1.438 246 I CB -0.703 37.388 38.000 0.151 0.000 1.085 246 I HN 0.265 nan 8.210 nan 0.000 0.427 247 W N 2.205 123.560 121.300 0.092 0.000 2.332 247 W HA -0.265 4.397 4.660 0.002 0.000 0.321 247 W C 2.518 179.121 176.519 0.141 0.000 1.219 247 W CA 1.994 59.406 57.345 0.112 0.000 1.277 247 W CB -0.324 29.198 29.460 0.104 0.000 1.161 247 W HN 0.078 nan 8.180 nan 0.000 0.476 248 S N 0.881 116.763 115.700 0.303 0.000 2.370 248 S HA -0.209 4.263 4.470 0.003 0.000 0.226 248 S C 1.796 176.442 174.600 0.077 0.000 1.033 248 S CA 1.806 60.139 58.200 0.222 0.000 1.011 248 S CB -0.866 62.449 63.200 0.193 0.000 0.852 248 S HN 0.175 nan 8.310 nan 0.000 0.457 249 V N 1.779 121.710 119.914 0.027 0.000 2.332 249 V HA -0.164 3.958 4.120 0.003 0.000 0.248 249 V C 2.643 178.707 176.094 -0.050 0.000 1.055 249 V CA 1.917 64.205 62.300 -0.021 0.000 1.038 249 V CB -1.592 30.219 31.823 -0.021 0.000 0.651 249 V HN 0.592 nan 8.190 nan 0.000 0.450 250 G N -1.081 107.661 108.800 -0.096 0.000 2.421 250 G HA2 -0.262 3.700 3.960 0.003 0.000 0.216 250 G HA3 -0.262 3.700 3.960 0.003 0.000 0.216 250 G C 1.736 176.538 174.900 -0.163 0.000 1.171 250 G CA 1.340 46.336 45.100 -0.173 0.000 0.775 250 G HN 0.539 nan 8.290 nan 0.000 0.543 251 C N 0.341 119.547 119.300 -0.157 0.000 2.432 251 C HA 0.045 4.506 4.460 0.003 0.000 0.277 251 C C 2.838 177.892 174.990 0.106 0.000 1.249 251 C CA 0.492 59.500 59.018 -0.017 0.000 1.725 251 C CB -1.028 26.796 27.740 0.141 0.000 2.028 251 C HN 0.470 nan 8.230 nan 0.000 0.477 252 I N 0.634 121.289 120.570 0.141 0.000 2.226 252 I HA -0.296 3.875 4.170 0.003 0.000 0.245 252 I C 2.663 178.784 176.117 0.006 0.000 1.100 252 I CA 1.787 63.137 61.300 0.084 0.000 1.374 252 I CB -0.430 37.554 38.000 -0.025 0.000 1.057 252 I HN 0.431 nan 8.210 nan 0.000 0.413 253 M N 0.622 120.197 119.600 -0.041 0.000 2.099 253 M HA -0.103 4.379 4.480 0.003 0.000 0.262 253 M C 2.278 178.499 176.300 -0.131 0.000 1.067 253 M CA 2.256 57.503 55.300 -0.087 0.000 1.124 253 M CB -0.547 31.983 32.600 -0.116 0.000 1.353 253 M HN 0.233 nan 8.290 nan 0.000 0.410 254 G N 0.058 108.787 108.800 -0.119 0.000 2.469 254 G HA2 -0.299 3.663 3.960 0.003 0.000 0.220 254 G HA3 -0.299 3.663 3.960 0.003 0.000 0.220 254 G C 1.320 176.252 174.900 0.053 0.000 1.136 254 G CA 1.267 46.383 45.100 0.026 0.000 0.759 254 G HN 0.693 nan 8.290 nan 0.000 0.562 255 E N -0.336 119.851 120.200 -0.022 0.000 2.110 255 E HA -0.076 4.276 4.350 0.003 0.000 0.193 255 E C 2.529 179.065 176.600 -0.105 0.000 0.988 255 E CA 0.694 57.067 56.400 -0.044 0.000 0.804 255 E CB -0.161 29.568 29.700 0.048 0.000 0.745 255 E HN 0.486 nan 8.360 nan 0.000 0.458 256 M N -0.216 119.318 119.600 -0.110 0.000 2.175 256 M HA -0.137 4.345 4.480 0.003 0.000 0.264 256 M C 2.136 178.208 176.300 -0.382 0.000 1.063 256 M CA 0.920 56.123 55.300 -0.161 0.000 1.119 256 M CB 0.207 32.756 32.600 -0.086 0.000 1.377 256 M HN 0.073 nan 8.290 nan 0.000 0.415 257 V N -0.592 119.114 119.914 -0.346 0.000 2.535 257 V HA -0.132 3.990 4.120 0.003 0.000 0.246 257 V C 2.196 177.993 176.094 -0.495 0.000 1.045 257 V CA 1.450 63.472 62.300 -0.463 0.000 1.058 257 V CB -0.568 31.022 31.823 -0.389 0.000 0.689 257 V HN 0.410 nan 8.190 nan 0.000 0.461 258 R N -1.362 118.952 120.500 -0.311 0.000 2.210 258 R HA 0.024 4.366 4.340 0.003 0.000 0.203 258 R C 0.596 176.761 176.300 -0.225 0.000 1.010 258 R CA 0.212 56.165 56.100 -0.245 0.000 1.008 258 R CB 0.118 30.309 30.300 -0.181 0.000 0.923 258 R HN 0.633 nan 8.270 nan 0.000 0.469 259 H N -0.575 118.452 119.070 -0.071 0.000 2.690 259 H HA -0.191 4.367 4.556 0.003 0.000 0.309 259 H C -0.749 174.533 175.328 -0.076 0.000 1.138 259 H CA 1.071 57.081 56.048 -0.062 0.000 1.142 259 H CB -1.482 28.244 29.762 -0.059 0.000 1.410 259 H HN 0.267 nan 8.280 nan 0.000 0.409 260 K N -0.003 120.368 120.400 -0.047 0.000 2.527 260 K HA 0.444 4.765 4.320 0.003 0.000 0.260 260 K C 0.255 176.766 176.600 -0.148 0.000 0.937 260 K CA -0.911 55.320 56.287 -0.094 0.000 0.826 260 K CB 2.404 34.826 32.500 -0.130 0.000 1.359 260 K HN -0.029 nan 8.250 nan 0.000 0.434 261 I N 3.801 124.265 120.570 -0.177 0.000 2.815 261 I HA -0.160 4.012 4.170 0.003 0.000 0.291 261 I C 1.472 177.365 176.117 -0.374 0.000 1.209 261 I CA 0.311 61.443 61.300 -0.280 0.000 1.431 261 I CB 0.278 38.025 38.000 -0.421 0.000 1.351 261 I HN 0.526 nan 8.210 nan 0.000 0.585 262 L N 4.946 125.864 121.223 -0.508 0.000 2.162 262 L HA 0.043 4.384 4.340 0.003 0.000 0.205 262 L C 0.219 176.590 176.870 -0.832 0.000 1.086 262 L CA 1.092 55.435 54.840 -0.827 0.000 0.778 262 L CB -0.145 41.121 42.059 -1.321 0.000 0.928 262 L HN 0.459 nan 8.230 nan 0.000 0.446 263 F N 0.917 120.743 119.950 -0.206 0.000 2.531 263 F HA 0.323 4.851 4.527 0.003 0.000 0.333 263 F C -2.274 173.418 175.800 -0.180 0.000 1.292 263 F CA -2.971 54.947 58.000 -0.137 0.000 1.184 263 F CB 0.234 39.230 39.000 -0.007 0.000 1.426 263 F HN -0.157 nan 8.300 nan 0.000 0.559 264 P HA 0.184 nan 4.420 nan 0.000 0.232 264 P C 0.538 177.827 177.300 -0.019 0.000 1.814 264 P CA 0.089 62.963 63.100 -0.378 0.000 1.085 264 P CB 0.597 32.067 31.700 -0.384 0.000 1.901 265 G N 2.260 111.202 108.800 0.235 0.000 2.365 265 G HA2 0.007 3.969 3.960 0.003 0.000 0.249 265 G HA3 0.007 3.969 3.960 0.003 0.000 0.249 265 G C 0.776 175.847 174.900 0.285 0.000 1.288 265 G CA -0.537 44.710 45.100 0.246 0.000 0.887 265 G HN 0.310 nan 8.290 nan 0.000 0.524 266 R N 0.832 121.439 120.500 0.177 0.000 2.320 266 R HA 0.146 4.488 4.340 0.003 0.000 0.211 266 R C -0.288 176.097 176.300 0.143 0.000 0.931 266 R CA 0.612 56.805 56.100 0.155 0.000 1.071 266 R CB 0.137 30.497 30.300 0.101 0.000 1.025 266 R HN 0.867 nan 8.270 nan 0.000 0.495 267 D N -4.419 116.083 120.400 0.169 0.000 2.769 267 D HA -0.082 4.560 4.640 0.003 0.000 0.309 267 D C 0.184 176.635 176.300 0.253 0.000 1.315 267 D CA -0.780 53.329 54.000 0.181 0.000 0.780 267 D CB -0.187 40.695 40.800 0.137 0.000 1.312 267 D HN -0.214 nan 8.370 nan 0.000 0.437 268 Y N -0.359 119.979 120.300 0.063 0.000 2.102 268 Y HA -0.269 4.283 4.550 0.003 0.000 0.280 268 Y C 1.899 177.875 175.900 0.127 0.000 1.178 268 Y CA 1.239 59.381 58.100 0.070 0.000 1.146 268 Y CB -0.045 38.428 38.460 0.021 0.000 0.968 268 Y HN 0.333 nan 8.280 nan 0.000 0.504 269 I N -0.008 120.718 120.570 0.261 0.000 2.110 269 I HA -0.284 3.888 4.170 0.003 0.000 0.236 269 I C 2.181 178.465 176.117 0.277 0.000 1.068 269 I CA 1.525 62.989 61.300 0.273 0.000 1.333 269 I CB -1.477 36.645 38.000 0.204 0.000 1.054 269 I HN 0.211 nan 8.210 nan 0.000 0.402 270 D N 0.316 120.834 120.400 0.196 0.000 2.158 270 D HA -0.265 4.377 4.640 0.003 0.000 0.197 270 D C 2.127 178.502 176.300 0.125 0.000 0.995 270 D CA 1.334 55.418 54.000 0.141 0.000 0.846 270 D CB -0.007 40.860 40.800 0.112 0.000 0.941 270 D HN 0.253 nan 8.370 nan 0.000 0.456 271 Q N -0.264 119.634 119.800 0.164 0.000 2.096 271 Q HA -0.192 4.149 4.340 0.003 0.000 0.208 271 Q C 2.093 178.176 176.000 0.140 0.000 0.993 271 Q CA 1.929 57.828 55.803 0.160 0.000 0.862 271 Q CB -0.950 27.879 28.738 0.152 0.000 0.915 271 Q HN 0.650 nan 8.270 nan 0.000 0.416 272 W N 0.237 121.523 121.300 -0.023 0.000 2.388 272 W HA -0.179 4.483 4.660 0.003 0.000 0.294 272 W C 1.070 177.526 176.519 -0.106 0.000 1.212 272 W CA 1.333 58.634 57.345 -0.073 0.000 1.271 272 W CB -0.186 29.271 29.460 -0.004 0.000 1.126 272 W HN 0.295 nan 8.180 nan 0.000 0.535 273 N N 0.861 119.493 118.700 -0.115 0.000 2.120 273 N HA -0.194 4.548 4.740 0.003 0.000 0.188 273 N C 1.594 176.863 175.510 -0.402 0.000 1.024 273 N CA 1.769 54.647 53.050 -0.287 0.000 0.852 273 N CB -0.805 37.630 38.487 -0.086 0.000 1.003 273 N HN 0.109 nan 8.380 nan 0.000 0.424 274 K N 0.350 120.622 120.400 -0.213 0.000 2.283 274 K HA 0.043 4.364 4.320 0.003 0.000 0.202 274 K C 1.819 178.359 176.600 -0.099 0.000 1.048 274 K CA 0.398 56.614 56.287 -0.117 0.000 0.948 274 K CB -0.171 32.355 32.500 0.044 0.000 0.742 274 K HN 0.103 nan 8.250 nan 0.000 0.458 275 V N 2.469 122.164 119.914 -0.365 0.000 2.273 275 V HA -0.183 3.939 4.120 0.003 0.000 0.242 275 V C 2.390 178.146 176.094 -0.563 0.000 1.035 275 V CA 1.436 63.360 62.300 -0.627 0.000 1.013 275 V CB -0.501 30.820 31.823 -0.836 0.000 0.652 275 V HN 0.260 nan 8.190 nan 0.000 0.452 276 I N -0.946 119.119 120.570 -0.842 0.000 2.286 276 I HA -0.219 3.953 4.170 0.003 0.000 0.248 276 I C 2.264 178.047 176.117 -0.556 0.000 1.115 276 I CA 1.825 62.717 61.300 -0.680 0.000 1.392 276 I CB -0.900 36.649 38.000 -0.751 0.000 1.065 276 I HN 0.323 nan 8.210 nan 0.000 0.418 277 E N 1.170 120.913 120.200 -0.762 0.000 2.114 277 E HA -0.306 4.046 4.350 0.003 0.000 0.199 277 E C 2.291 178.741 176.600 -0.250 0.000 1.008 277 E CA 2.083 58.098 56.400 -0.643 0.000 0.810 277 E CB -0.213 29.172 29.700 -0.525 0.000 0.739 277 E HN 0.698 nan 8.360 nan 0.000 0.456 278 Q N -0.378 119.316 119.800 -0.177 0.000 2.123 278 Q HA 0.032 4.374 4.340 0.003 0.000 0.196 278 Q C 2.112 178.032 176.000 -0.133 0.000 0.958 278 Q CA 0.704 56.435 55.803 -0.121 0.000 0.841 278 Q CB 0.323 29.036 28.738 -0.042 0.000 0.915 278 Q HN 0.274 nan 8.270 nan 0.000 0.455 279 L N -1.241 119.921 121.223 -0.101 0.000 2.556 279 L HA 0.336 4.677 4.340 0.003 0.000 0.226 279 L C 0.783 177.623 176.870 -0.049 0.000 1.089 279 L CA 0.174 54.975 54.840 -0.065 0.000 0.864 279 L CB 0.323 42.392 42.059 0.018 0.000 1.067 279 L HN 0.240 nan 8.230 nan 0.000 0.477 280 G N 0.844 109.593 108.800 -0.084 0.000 2.663 280 G HA2 -0.190 3.772 3.960 0.003 0.000 0.686 280 G HA3 -0.190 3.772 3.960 0.003 0.000 0.686 280 G C -0.059 174.798 174.900 -0.071 0.000 1.288 280 G CA -0.486 44.600 45.100 -0.023 0.000 0.836 280 G HN 0.161 nan 8.290 nan 0.000 0.584 281 T N 0.538 115.095 114.554 0.004 0.000 2.928 281 T HA 0.526 4.878 4.350 0.003 0.000 0.305 281 T C -1.391 173.322 174.700 0.022 0.000 1.035 281 T CA -0.044 62.067 62.100 0.018 0.000 1.145 281 T CB 1.171 70.089 68.868 0.084 0.000 0.963 281 T HN 0.684 nan 8.240 nan 0.000 0.545 282 P HA 0.307 nan 4.420 nan 0.000 0.276 282 P C -0.035 177.343 177.300 0.130 0.000 1.244 282 P CA -0.825 62.282 63.100 0.012 0.000 0.801 282 P CB 0.465 32.035 31.700 -0.216 0.000 1.006 283 C N 2.783 122.159 119.300 0.128 0.000 2.700 283 C HA 0.068 4.530 4.460 0.003 0.000 0.397 283 C C -0.494 174.595 174.990 0.165 0.000 1.301 283 C CA -0.613 58.482 59.018 0.129 0.000 2.219 283 C CB -0.839 26.963 27.740 0.104 0.000 2.699 283 C HN 0.576 nan 8.230 nan 0.000 0.669 284 P HA -0.163 nan 4.420 nan 0.000 0.218 284 P C 1.026 178.382 177.300 0.092 0.000 1.152 284 P CA 1.610 64.767 63.100 0.095 0.000 0.857 284 P CB 0.077 31.814 31.700 0.062 0.000 0.787 285 E N -1.580 118.680 120.200 0.101 0.000 2.110 285 E HA -0.167 4.185 4.350 0.003 0.000 0.193 285 E C 1.750 178.408 176.600 0.097 0.000 0.988 285 E CA 0.860 57.309 56.400 0.081 0.000 0.804 285 E CB -1.267 28.481 29.700 0.081 0.000 0.745 285 E HN 0.317 nan 8.360 nan 0.000 0.458 286 F N 0.681 120.644 119.950 0.022 0.000 2.216 286 F HA -0.107 4.421 4.527 0.002 0.000 0.300 286 F C 1.896 177.692 175.800 -0.006 0.000 1.085 286 F CA 1.206 59.215 58.000 0.014 0.000 1.326 286 F CB -0.048 38.974 39.000 0.036 0.000 1.027 286 F HN -0.055 nan 8.300 nan 0.000 0.497 287 M N 0.246 119.833 119.600 -0.022 0.000 2.229 287 M HA -0.181 4.301 4.480 0.003 0.000 0.264 287 M C 1.807 177.989 176.300 -0.197 0.000 1.063 287 M CA 1.549 56.769 55.300 -0.133 0.000 1.114 287 M CB -0.331 32.295 32.600 0.043 0.000 1.387 287 M HN 0.001 nan 8.290 nan 0.000 0.420 288 K N 0.332 120.651 120.400 -0.135 0.000 2.442 288 K HA -0.082 4.240 4.320 0.003 0.000 0.198 288 K C 0.968 177.478 176.600 -0.149 0.000 1.042 288 K CA 0.752 56.974 56.287 -0.109 0.000 0.958 288 K CB -0.015 32.451 32.500 -0.056 0.000 0.766 288 K HN 0.355 nan 8.250 nan 0.000 0.474 289 K N 0.910 121.163 120.400 -0.245 0.000 2.446 289 K HA 0.169 4.490 4.320 0.003 0.000 0.203 289 K C -0.328 176.101 176.600 -0.285 0.000 1.027 289 K CA -0.029 56.112 56.287 -0.244 0.000 1.166 289 K CB 0.222 32.568 32.500 -0.257 0.000 0.869 289 K HN 0.022 nan 8.250 nan 0.000 0.504 290 L N 1.619 122.670 121.223 -0.286 0.000 2.295 290 L HA 0.259 4.601 4.340 0.003 0.000 0.285 290 L C 0.047 176.833 176.870 -0.141 0.000 1.035 290 L CA -1.118 53.580 54.840 -0.237 0.000 0.806 290 L CB 1.075 42.976 42.059 -0.263 0.000 1.214 290 L HN 0.039 nan 8.230 nan 0.000 0.426 291 Q N 3.216 122.950 119.800 -0.109 0.000 2.342 291 Q HA -0.097 4.245 4.340 0.003 0.000 0.330 291 Q C -1.545 174.420 176.000 -0.058 0.000 1.117 291 Q CA -0.706 55.054 55.803 -0.072 0.000 1.010 291 Q CB -0.018 28.686 28.738 -0.057 0.000 1.204 291 Q HN 0.366 nan 8.270 nan 0.000 0.400 292 P HA -0.259 nan 4.420 nan 0.000 0.218 292 P C 0.934 178.225 177.300 -0.014 0.000 1.154 292 P CA 1.548 64.631 63.100 -0.028 0.000 0.872 292 P CB 0.180 31.868 31.700 -0.021 0.000 0.790 293 T N -1.158 113.388 114.554 -0.013 0.000 2.732 293 T HA -0.080 4.272 4.350 0.003 0.000 0.261 293 T C 1.831 176.546 174.700 0.025 0.000 1.040 293 T CA 1.138 63.239 62.100 0.002 0.000 1.145 293 T CB -0.959 67.902 68.868 -0.012 0.000 0.866 293 T HN -0.157 nan 8.240 nan 0.000 0.427 294 V N 1.791 121.705 119.914 0.001 0.000 2.252 294 V HA -0.257 3.865 4.120 0.003 0.000 0.249 294 V C 2.617 178.732 176.094 0.034 0.000 1.056 294 V CA 2.250 64.560 62.300 0.017 0.000 1.022 294 V CB -0.629 31.156 31.823 -0.062 0.000 0.641 294 V HN 0.397 nan 8.190 nan 0.000 0.445 295 R N 0.490 120.974 120.500 -0.028 0.000 2.097 295 R HA -0.255 4.087 4.340 0.003 0.000 0.236 295 R C 2.375 178.683 176.300 0.013 0.000 1.135 295 R CA 2.350 58.426 56.100 -0.040 0.000 0.934 295 R CB -0.673 29.593 30.300 -0.056 0.000 0.846 295 R HN 0.662 nan 8.270 nan 0.000 0.431 296 N N 0.003 118.724 118.700 0.036 0.000 2.023 296 N HA -0.317 4.425 4.740 0.003 0.000 0.200 296 N C 1.745 177.318 175.510 0.104 0.000 1.048 296 N CA 2.278 55.364 53.050 0.061 0.000 0.872 296 N CB -0.753 37.770 38.487 0.060 0.000 1.070 296 N HN 0.358 nan 8.380 nan 0.000 0.441 297 Y N 1.620 121.922 120.300 0.004 0.000 2.100 297 Y HA -0.305 4.247 4.550 0.003 0.000 0.267 297 Y C 2.502 178.439 175.900 0.061 0.000 1.250 297 Y CA 2.282 60.396 58.100 0.024 0.000 1.105 297 Y CB -0.859 37.597 38.460 -0.006 0.000 0.924 297 Y HN 0.038 nan 8.280 nan 0.000 0.508 298 V N 1.049 120.900 119.914 -0.104 0.000 2.323 298 V HA -0.243 3.879 4.120 0.003 0.000 0.244 298 V C 2.144 178.244 176.094 0.011 0.000 1.041 298 V CA 2.250 64.475 62.300 -0.125 0.000 1.025 298 V CB -0.761 31.023 31.823 -0.065 0.000 0.656 298 V HN 0.630 nan 8.190 nan 0.000 0.451 299 E N 0.411 120.629 120.200 0.030 0.000 2.478 299 E HA -0.025 4.327 4.350 0.003 0.000 0.194 299 E C 0.228 176.852 176.600 0.040 0.000 1.045 299 E CA 0.373 56.803 56.400 0.050 0.000 0.868 299 E CB -0.173 29.554 29.700 0.045 0.000 0.885 299 E HN 0.551 nan 8.360 nan 0.000 0.505 300 N N 1.574 120.295 118.700 0.034 0.000 2.761 300 N HA 0.217 4.959 4.740 0.003 0.000 0.317 300 N C -0.617 174.915 175.510 0.038 0.000 1.546 300 N CA -0.058 53.015 53.050 0.039 0.000 1.015 300 N CB 0.755 39.273 38.487 0.051 0.000 1.343 300 N HN 0.091 nan 8.380 nan 0.000 0.504 301 R N 0.339 120.856 120.500 0.029 0.000 3.006 301 R HA 0.549 4.891 4.340 0.003 0.000 0.235 301 R C -2.300 174.026 176.300 0.045 0.000 1.362 301 R CA -1.611 54.511 56.100 0.036 0.000 1.067 301 R CB 0.375 30.672 30.300 -0.005 0.000 1.396 301 R HN -0.058 nan 8.270 nan 0.000 0.504 302 P HA 0.069 nan 4.420 nan 0.000 0.271 302 P C -0.973 176.310 177.300 -0.028 0.000 1.233 302 P CA 0.156 63.244 63.100 -0.020 0.000 0.764 302 P CB 0.437 32.155 31.700 0.030 0.000 0.825 303 K N 3.753 124.092 120.400 -0.102 0.000 2.383 303 K HA 0.117 4.439 4.320 0.003 0.000 0.286 303 K C -0.721 175.741 176.600 -0.230 0.000 1.051 303 K CA 0.076 56.321 56.287 -0.069 0.000 0.974 303 K CB 0.101 32.568 32.500 -0.056 0.000 0.968 303 K HN 0.417 nan 8.250 nan 0.000 0.475 304 Y N 0.659 120.926 120.300 -0.056 0.000 2.387 304 Y HA 0.243 4.795 4.550 0.003 0.000 0.336 304 Y C 0.929 176.795 175.900 -0.056 0.000 1.067 304 Y CA -0.456 57.603 58.100 -0.068 0.000 1.114 304 Y CB 1.965 40.361 38.460 -0.107 0.000 1.208 304 Y HN 0.694 nan 8.280 nan 0.000 0.458 305 A N 2.517 125.382 122.820 0.076 0.000 2.021 305 A HA 0.423 4.745 4.320 0.003 0.000 0.216 305 A C 1.324 178.933 177.584 0.042 0.000 1.163 305 A CA 0.922 52.984 52.037 0.043 0.000 0.676 305 A CB -0.939 18.070 19.000 0.015 0.000 0.818 305 A HN 1.294 nan 8.150 nan 0.000 0.453 306 G N -1.763 107.070 108.800 0.054 0.000 2.828 306 G HA2 -0.070 3.892 3.960 0.003 0.000 0.463 306 G HA3 -0.070 3.892 3.960 0.003 0.000 0.463 306 G C -0.562 174.319 174.900 -0.033 0.000 1.394 306 G CA -0.164 44.931 45.100 -0.009 0.000 0.862 306 G HN 0.761 nan 8.290 nan 0.000 0.540 307 L N 0.388 121.554 121.223 -0.095 0.000 2.333 307 L HA 0.692 5.034 4.340 0.003 0.000 0.269 307 L C 1.436 178.239 176.870 -0.112 0.000 1.010 307 L CA -0.427 54.354 54.840 -0.098 0.000 0.818 307 L CB 2.128 44.106 42.059 -0.136 0.000 1.306 307 L HN 1.089 nan 8.230 nan 0.000 0.430 308 T N -2.608 111.926 114.554 -0.033 0.000 2.802 308 T HA 0.128 4.480 4.350 0.003 0.000 0.305 308 T C 0.899 175.613 174.700 0.025 0.000 1.053 308 T CA 0.029 62.160 62.100 0.052 0.000 1.058 308 T CB 0.355 69.280 68.868 0.095 0.000 0.988 308 T HN 0.300 nan 8.240 nan 0.000 0.539 309 F N 1.378 121.382 119.950 0.089 0.000 2.259 309 F HA 0.179 4.709 4.527 0.004 0.000 0.298 309 F C -0.623 175.298 175.800 0.202 0.000 1.088 309 F CA 0.061 58.164 58.000 0.173 0.000 1.358 309 F CB -1.626 37.468 39.000 0.156 0.000 1.040 309 F HN 0.485 nan 8.300 nan 0.000 0.505 310 P HA -0.175 nan 4.420 nan 0.000 0.217 310 P C 1.167 178.535 177.300 0.114 0.000 1.150 310 P CA 1.768 64.975 63.100 0.177 0.000 0.832 310 P CB -0.039 31.728 31.700 0.112 0.000 0.787 311 K N -0.722 119.704 120.400 0.043 0.000 2.097 311 K HA -0.023 4.299 4.320 0.003 0.000 0.205 311 K C 2.067 178.592 176.600 -0.126 0.000 1.050 311 K CA 0.963 57.231 56.287 -0.031 0.000 0.938 311 K CB -0.617 31.854 32.500 -0.049 0.000 0.718 311 K HN 0.163 nan 8.250 nan 0.000 0.442 312 L N -0.318 120.785 121.223 -0.200 0.000 2.056 312 L HA -0.096 4.245 4.340 0.003 0.000 0.207 312 L C 0.423 176.846 176.870 -0.745 0.000 1.078 312 L CA 1.071 55.594 54.840 -0.529 0.000 0.749 312 L CB 0.047 41.697 42.059 -0.681 0.000 0.901 312 L HN 0.050 nan 8.230 nan 0.000 0.433 313 F N -0.775 119.174 119.950 -0.002 0.000 2.660 313 F HA 0.372 4.901 4.527 0.003 0.000 0.352 313 F C -2.252 173.664 175.800 0.193 0.000 1.257 313 F CA -2.433 55.609 58.000 0.070 0.000 1.200 313 F CB 0.171 39.271 39.000 0.166 0.000 1.473 313 F HN -0.246 nan 8.300 nan 0.000 0.561 314 P HA -0.021 nan 4.420 nan 0.000 0.270 314 P C 0.732 178.223 177.300 0.317 0.000 1.227 314 P CA 0.162 63.374 63.100 0.187 0.000 0.788 314 P CB 0.993 32.739 31.700 0.076 0.000 0.926 315 D N 0.354 120.901 120.400 0.244 0.000 2.158 315 D HA -0.150 4.491 4.640 0.003 0.000 0.197 315 D C 1.755 178.207 176.300 0.253 0.000 0.995 315 D CA 1.743 55.902 54.000 0.265 0.000 0.846 315 D CB -0.538 40.344 40.800 0.137 0.000 0.941 315 D HN 0.356 nan 8.370 nan 0.000 0.456 316 S N 0.841 116.631 115.700 0.149 0.000 2.409 316 S HA -0.207 4.265 4.470 0.003 0.000 0.237 316 S C 2.147 176.793 174.600 0.077 0.000 1.060 316 S CA 0.933 59.189 58.200 0.094 0.000 1.052 316 S CB -0.507 62.722 63.200 0.050 0.000 0.871 316 S HN 0.354 nan 8.310 nan 0.000 0.465 317 L N -0.991 120.260 121.223 0.047 0.000 2.509 317 L HA 0.288 4.630 4.340 0.003 0.000 0.222 317 L C 0.076 176.787 176.870 -0.263 0.000 1.123 317 L CA 0.164 54.916 54.840 -0.147 0.000 0.856 317 L CB -0.213 41.657 42.059 -0.316 0.000 0.985 317 L HN 0.188 nan 8.230 nan 0.000 0.456 318 F N -0.283 119.705 119.950 0.063 0.000 2.483 318 F HA 0.457 4.986 4.527 0.003 0.000 0.329 318 F C -1.944 173.905 175.800 0.082 0.000 1.064 318 F CA -2.898 55.142 58.000 0.067 0.000 0.986 318 F CB 0.006 39.090 39.000 0.140 0.000 1.218 318 F HN -0.336 nan 8.300 nan 0.000 0.484 319 P HA 0.221 nan 4.420 nan 0.000 0.263 319 P C -0.929 176.506 177.300 0.225 0.000 1.195 319 P CA 0.035 63.270 63.100 0.226 0.000 0.762 319 P CB 0.491 32.328 31.700 0.228 0.000 0.799 320 A N 2.417 125.330 122.820 0.156 0.000 2.373 320 A HA 0.646 4.968 4.320 0.003 0.000 0.291 320 A C -0.125 177.513 177.584 0.090 0.000 1.171 320 A CA -0.443 51.665 52.037 0.117 0.000 0.922 320 A CB 0.158 19.219 19.000 0.101 0.000 1.400 320 A HN 0.485 nan 8.150 nan 0.000 0.474 321 D N -0.917 119.523 120.400 0.066 0.000 2.800 321 D HA -0.105 4.537 4.640 0.003 0.000 0.232 321 D C -0.100 176.233 176.300 0.055 0.000 1.137 321 D CA 1.822 55.853 54.000 0.052 0.000 0.718 321 D CB -1.642 39.186 40.800 0.048 0.000 1.084 321 D HN 1.222 nan 8.370 nan 0.000 0.432 322 S N -1.913 113.824 115.700 0.061 0.000 2.537 322 S HA 0.423 4.894 4.470 0.003 0.000 0.271 322 S C 0.867 175.502 174.600 0.057 0.000 1.148 322 S CA -0.825 57.413 58.200 0.063 0.000 0.868 322 S CB 2.166 65.418 63.200 0.086 0.000 1.115 322 S HN -0.195 nan 8.310 nan 0.000 0.461 323 E N 1.790 122.019 120.200 0.048 0.000 2.118 323 E HA -0.213 4.139 4.350 0.003 0.000 0.195 323 E C 1.504 178.127 176.600 0.038 0.000 0.992 323 E CA 2.184 58.602 56.400 0.030 0.000 0.804 323 E CB -0.671 29.044 29.700 0.024 0.000 0.741 323 E HN 0.921 nan 8.360 nan 0.000 0.458 324 H N 1.359 120.415 119.070 -0.024 0.000 2.319 324 H HA -0.085 4.473 4.556 0.003 0.000 0.299 324 H C 1.808 177.104 175.328 -0.053 0.000 1.092 324 H CA 2.117 58.142 56.048 -0.038 0.000 1.302 324 H CB 0.045 29.794 29.762 -0.021 0.000 1.373 324 H HN 0.009 nan 8.280 nan 0.000 0.497 325 N N 0.158 118.845 118.700 -0.023 0.000 2.171 325 N HA -0.082 4.659 4.740 0.003 0.000 0.184 325 N C 1.730 177.187 175.510 -0.089 0.000 1.021 325 N CA 0.964 53.998 53.050 -0.026 0.000 0.854 325 N CB -0.070 38.503 38.487 0.144 0.000 0.994 325 N HN 0.413 nan 8.380 nan 0.000 0.426 326 K N 0.537 120.899 120.400 -0.064 0.000 2.057 326 K HA -0.105 4.216 4.320 0.003 0.000 0.207 326 K C 1.882 178.383 176.600 -0.165 0.000 1.049 326 K CA 0.678 56.907 56.287 -0.096 0.000 0.931 326 K CB -0.359 32.112 32.500 -0.049 0.000 0.714 326 K HN 0.066 nan 8.250 nan 0.000 0.440 327 L N 2.014 123.136 121.223 -0.167 0.000 2.079 327 L HA -0.177 4.164 4.340 0.003 0.000 0.210 327 L C 1.884 178.606 176.870 -0.246 0.000 1.081 327 L CA 1.848 56.580 54.840 -0.179 0.000 0.752 327 L CB -0.198 41.771 42.059 -0.150 0.000 0.896 327 L HN -0.001 nan 8.230 nan 0.000 0.433 328 K N -0.290 119.868 120.400 -0.403 0.000 2.116 328 K HA 0.073 4.395 4.320 0.003 0.000 0.203 328 K C 2.116 178.449 176.600 -0.447 0.000 1.052 328 K CA 1.054 57.036 56.287 -0.509 0.000 0.952 328 K CB -0.540 31.272 32.500 -1.147 0.000 0.729 328 K HN 0.445 nan 8.250 nan 0.000 0.446 329 A N 2.200 124.746 122.820 -0.457 0.000 1.884 329 A HA -0.241 4.081 4.320 0.003 0.000 0.219 329 A C 2.379 179.606 177.584 -0.596 0.000 1.197 329 A CA 2.872 54.470 52.037 -0.733 0.000 0.637 329 A CB -0.797 17.803 19.000 -0.668 0.000 0.827 329 A HN 0.444 nan 8.150 nan 0.000 0.450 330 S N -0.657 114.838 115.700 -0.341 0.000 2.414 330 S HA -0.155 4.317 4.470 0.003 0.000 0.227 330 S C 1.904 176.412 174.600 -0.153 0.000 1.022 330 S CA 1.116 59.182 58.200 -0.224 0.000 0.958 330 S CB -0.451 62.664 63.200 -0.142 0.000 0.797 330 S HN 0.707 nan 8.310 nan 0.000 0.493 331 Q N 1.624 121.361 119.800 -0.104 0.000 2.079 331 Q HA 0.045 4.387 4.340 0.003 0.000 0.200 331 Q C 2.615 178.553 176.000 -0.103 0.000 0.974 331 Q CA 1.288 57.118 55.803 0.045 0.000 0.840 331 Q CB -0.653 28.202 28.738 0.195 0.000 0.898 331 Q HN 0.695 nan 8.270 nan 0.000 0.430 332 A N 1.815 124.382 122.820 -0.422 0.000 1.859 332 A HA -0.294 4.028 4.320 0.003 0.000 0.218 332 A C 2.070 179.418 177.584 -0.392 0.000 1.209 332 A CA 1.932 53.558 52.037 -0.686 0.000 0.639 332 A CB -0.668 18.122 19.000 -0.351 0.000 0.835 332 A HN 0.242 nan 8.150 nan 0.000 0.450 333 R N -0.923 119.420 120.500 -0.262 0.000 2.091 333 R HA -0.181 4.161 4.340 0.003 0.000 0.238 333 R C 2.094 178.269 176.300 -0.208 0.000 1.136 333 R CA 1.700 57.699 56.100 -0.169 0.000 0.959 333 R CB -0.529 29.733 30.300 -0.062 0.000 0.856 333 R HN 0.762 nan 8.270 nan 0.000 0.437 334 D N 0.338 120.644 120.400 -0.156 0.000 2.103 334 D HA -0.206 4.436 4.640 0.003 0.000 0.190 334 D C 1.796 177.957 176.300 -0.232 0.000 0.997 334 D CA 1.107 55.038 54.000 -0.114 0.000 0.833 334 D CB -0.036 40.803 40.800 0.065 0.000 0.961 334 D HN -0.002 nan 8.370 nan 0.000 0.447 335 L N 0.346 121.344 121.223 -0.376 0.000 2.013 335 L HA -0.157 4.185 4.340 0.003 0.000 0.212 335 L C 2.229 178.848 176.870 -0.418 0.000 1.073 335 L CA 1.623 56.089 54.840 -0.624 0.000 0.753 335 L CB -0.792 40.818 42.059 -0.748 0.000 0.890 335 L HN 0.270 nan 8.230 nan 0.000 0.432 336 L N -0.698 120.286 121.223 -0.398 0.000 2.079 336 L HA -0.247 4.095 4.340 0.003 0.000 0.210 336 L C 2.627 179.251 176.870 -0.410 0.000 1.081 336 L CA 1.668 56.310 54.840 -0.331 0.000 0.752 336 L CB -0.698 41.144 42.059 -0.362 0.000 0.896 336 L HN 0.573 nan 8.230 nan 0.000 0.433 337 S N -1.021 114.174 115.700 -0.842 0.000 2.481 337 S HA -0.125 4.346 4.470 0.003 0.000 0.231 337 S C 1.763 176.011 174.600 -0.586 0.000 0.996 337 S CA 0.676 57.991 58.200 -1.475 0.000 0.942 337 S CB -0.112 62.207 63.200 -1.468 0.000 0.768 337 S HN 0.420 nan 8.310 nan 0.000 0.520 338 K N -0.177 120.018 120.400 -0.342 0.000 2.334 338 K HA 0.355 4.677 4.320 0.003 0.000 0.195 338 K C 1.883 178.439 176.600 -0.075 0.000 1.045 338 K CA 0.361 56.554 56.287 -0.156 0.000 1.004 338 K CB -0.023 32.404 32.500 -0.122 0.000 0.837 338 K HN 0.386 nan 8.250 nan 0.000 0.510 339 M N 0.453 119.989 119.600 -0.106 0.000 2.299 339 M HA 0.052 4.534 4.480 0.003 0.000 0.264 339 M C 0.643 176.950 176.300 0.011 0.000 1.095 339 M CA 0.927 56.204 55.300 -0.038 0.000 1.165 339 M CB 0.238 32.781 32.600 -0.094 0.000 1.349 339 M HN -0.033 nan 8.290 nan 0.000 0.446 340 L N 2.131 123.342 121.223 -0.020 0.000 2.423 340 L HA 0.196 4.538 4.340 0.003 0.000 0.249 340 L C -0.997 176.063 176.870 0.317 0.000 1.276 340 L CA -0.515 54.309 54.840 -0.026 0.000 1.199 340 L CB -0.526 41.596 42.059 0.105 0.000 1.407 340 L HN -0.026 nan 8.230 nan 0.000 0.410 341 V N 2.122 122.308 119.914 0.453 0.000 2.407 341 V HA 0.229 4.351 4.120 0.003 0.000 0.291 341 V C 1.158 177.495 176.094 0.405 0.000 1.018 341 V CA -0.437 62.082 62.300 0.365 0.000 0.842 341 V CB 2.225 34.169 31.823 0.202 0.000 0.996 341 V HN 0.457 nan 8.190 nan 0.000 0.426 342 I N 1.507 122.187 120.570 0.182 0.000 2.179 342 I HA -0.101 4.071 4.170 0.003 0.000 0.242 342 I C 1.200 177.134 176.117 -0.305 0.000 1.088 342 I CA 1.382 62.559 61.300 -0.205 0.000 1.357 342 I CB 0.126 37.918 38.000 -0.348 0.000 1.051 342 I HN 0.671 nan 8.210 nan 0.000 0.409 343 D N 1.670 121.949 120.400 -0.202 0.000 2.338 343 D HA 0.046 4.688 4.640 0.003 0.000 0.255 343 D C -1.522 174.846 176.300 0.114 0.000 1.237 343 D CA -2.323 51.681 54.000 0.007 0.000 0.883 343 D CB 1.145 41.999 40.800 0.090 0.000 1.087 343 D HN 0.008 nan 8.370 nan 0.000 0.485 344 P HA -0.140 nan 4.420 nan 0.000 0.219 344 P C 0.870 178.243 177.300 0.120 0.000 1.146 344 P CA 0.772 63.956 63.100 0.140 0.000 0.808 344 P CB 0.123 31.905 31.700 0.137 0.000 0.779 345 A N -0.292 122.600 122.820 0.119 0.000 2.168 345 A HA -0.078 4.244 4.320 0.003 0.000 0.215 345 A C 1.935 179.569 177.584 0.083 0.000 1.152 345 A CA 1.176 53.268 52.037 0.092 0.000 0.716 345 A CB -0.530 18.522 19.000 0.087 0.000 0.794 345 A HN 0.061 nan 8.150 nan 0.000 0.465 346 K N -0.880 119.575 120.400 0.091 0.000 2.374 346 K HA 0.150 4.472 4.320 0.003 0.000 0.202 346 K C 0.462 177.109 176.600 0.078 0.000 1.040 346 K CA -0.087 56.246 56.287 0.077 0.000 1.085 346 K CB 0.517 33.062 32.500 0.076 0.000 0.873 346 K HN 0.423 nan 8.250 nan 0.000 0.539 347 R N 1.631 122.190 120.500 0.097 0.000 2.349 347 R HA 0.285 4.627 4.340 0.003 0.000 0.299 347 R C -0.087 176.266 176.300 0.089 0.000 1.027 347 R CA -0.365 55.800 56.100 0.107 0.000 0.958 347 R CB 0.678 31.074 30.300 0.160 0.000 1.047 347 R HN 0.023 nan 8.270 nan 0.000 0.468 348 I N 3.212 123.824 120.570 0.069 0.000 2.813 348 I HA -0.078 4.094 4.170 0.003 0.000 0.287 348 I C 0.398 176.562 176.117 0.078 0.000 1.196 348 I CA 0.471 61.808 61.300 0.060 0.000 1.421 348 I CB 0.819 38.840 38.000 0.035 0.000 1.365 348 I HN 0.841 nan 8.210 nan 0.000 0.591 349 S N 5.240 120.987 115.700 0.078 0.000 2.634 349 S HA 0.168 4.640 4.470 0.003 0.000 0.261 349 S C 1.048 175.702 174.600 0.090 0.000 1.271 349 S CA -0.697 57.557 58.200 0.090 0.000 0.985 349 S CB 1.530 64.779 63.200 0.081 0.000 0.968 349 S HN 0.534 nan 8.310 nan 0.000 0.568 350 V N 1.201 121.178 119.914 0.105 0.000 2.295 350 V HA -0.153 3.969 4.120 0.003 0.000 0.246 350 V C 2.262 178.398 176.094 0.070 0.000 1.049 350 V CA 2.304 64.652 62.300 0.081 0.000 1.024 350 V CB -1.125 30.744 31.823 0.078 0.000 0.648 350 V HN 0.832 nan 8.190 nan 0.000 0.447 351 D N 0.075 120.518 120.400 0.072 0.000 2.104 351 D HA -0.172 4.470 4.640 0.003 0.000 0.194 351 D C 1.920 178.262 176.300 0.069 0.000 0.994 351 D CA 1.552 55.590 54.000 0.062 0.000 0.830 351 D CB -0.465 40.367 40.800 0.052 0.000 0.959 351 D HN 0.411 nan 8.370 nan 0.000 0.452 352 D N 0.315 120.758 120.400 0.072 0.000 2.106 352 D HA -0.132 4.509 4.640 0.003 0.000 0.191 352 D C 2.006 178.376 176.300 0.118 0.000 0.997 352 D CA 1.655 55.705 54.000 0.083 0.000 0.834 352 D CB -0.509 40.337 40.800 0.075 0.000 0.956 352 D HN 0.172 nan 8.370 nan 0.000 0.448 353 A N 0.360 123.242 122.820 0.104 0.000 1.940 353 A HA -0.150 4.172 4.320 0.003 0.000 0.219 353 A C 2.337 180.026 177.584 0.176 0.000 1.176 353 A CA 1.026 53.130 52.037 0.112 0.000 0.631 353 A CB -0.776 18.259 19.000 0.058 0.000 0.814 353 A HN 0.253 nan 8.150 nan 0.000 0.446 354 L N -1.390 119.928 121.223 0.158 0.000 2.201 354 L HA -0.167 4.175 4.340 0.003 0.000 0.212 354 L C 2.511 179.510 176.870 0.215 0.000 1.105 354 L CA 1.164 56.131 54.840 0.211 0.000 0.775 354 L CB -0.305 41.851 42.059 0.163 0.000 0.913 354 L HN 0.478 nan 8.230 nan 0.000 0.440 355 Q N -1.637 118.254 119.800 0.151 0.000 2.403 355 Q HA -0.017 4.325 4.340 0.003 0.000 0.203 355 Q C 0.506 176.578 176.000 0.120 0.000 0.932 355 Q CA -0.116 55.747 55.803 0.100 0.000 0.945 355 Q CB 0.159 28.925 28.738 0.046 0.000 1.045 355 Q HN 0.355 nan 8.270 nan 0.000 0.511 356 H N 1.318 120.441 119.070 0.087 0.000 2.848 356 H HA 0.001 4.559 4.556 0.003 0.000 0.341 356 H C -1.689 173.695 175.328 0.092 0.000 1.060 356 H CA -1.493 54.603 56.048 0.081 0.000 1.444 356 H CB 1.322 31.140 29.762 0.093 0.000 1.446 356 H HN -0.027 nan 8.280 nan 0.000 0.583 357 P HA -0.252 nan 4.420 nan 0.000 0.218 357 P C 1.250 178.602 177.300 0.086 0.000 1.152 357 P CA 1.453 64.480 63.100 -0.123 0.000 0.857 357 P CB -0.226 31.334 31.700 -0.233 0.000 0.787 358 Y N -0.253 120.179 120.300 0.220 0.000 2.352 358 Y HA -0.126 4.425 4.550 0.003 0.000 0.292 358 Y C 2.063 178.095 175.900 0.220 0.000 1.136 358 Y CA 1.263 59.491 58.100 0.213 0.000 1.227 358 Y CB -0.246 38.363 38.460 0.248 0.000 0.991 358 Y HN -0.178 nan 8.280 nan 0.000 0.545 359 I N -0.159 120.599 120.570 0.314 0.000 3.039 359 I HA -0.100 4.072 4.170 0.003 0.000 0.270 359 I C 1.722 177.991 176.117 0.253 0.000 1.150 359 I CA 0.962 62.464 61.300 0.336 0.000 1.448 359 I CB -1.479 36.759 38.000 0.397 0.000 1.197 359 I HN 0.323 nan 8.210 nan 0.000 0.450 360 N N 2.365 121.167 118.700 0.170 0.000 2.519 360 N HA -0.143 4.598 4.740 0.003 0.000 0.186 360 N C 1.552 177.070 175.510 0.014 0.000 1.062 360 N CA 1.248 54.378 53.050 0.133 0.000 0.910 360 N CB -1.220 37.327 38.487 0.099 0.000 0.958 360 N HN 0.317 nan 8.380 nan 0.000 0.445 361 V N -3.715 116.112 119.914 -0.145 0.000 2.982 361 V HA -0.094 4.028 4.120 0.003 0.000 0.265 361 V C 1.103 176.869 176.094 -0.547 0.000 1.122 361 V CA 1.068 63.140 62.300 -0.380 0.000 1.143 361 V CB -1.139 30.349 31.823 -0.559 0.000 0.726 361 V HN 0.397 nan 8.190 nan 0.000 0.507 362 W N -1.758 119.391 121.300 -0.253 0.000 3.107 362 W HA 0.386 5.047 4.660 0.003 0.000 0.293 362 W C 1.001 177.273 176.519 -0.412 0.000 1.239 362 W CA -0.672 56.372 57.345 -0.502 0.000 1.653 362 W CB -0.187 28.629 29.460 -1.074 0.000 1.068 362 W HN 0.252 nan 8.180 nan 0.000 0.615 363 Y N 4.233 124.508 120.300 -0.041 0.000 2.810 363 Y HA 0.083 4.636 4.550 0.004 0.000 0.332 363 Y C 0.798 176.750 175.900 0.087 0.000 1.243 363 Y CA 0.910 59.085 58.100 0.124 0.000 1.537 363 Y CB -0.241 38.303 38.460 0.139 0.000 1.265 363 Y HN 0.083 nan 8.280 nan 0.000 0.572 379 Q N 2.347 122.203 119.800 0.094 0.000 2.342 379 Q HA 0.366 4.708 4.340 0.003 0.000 0.267 379 Q C -0.149 175.975 176.000 0.208 0.000 1.038 379 Q CA -1.118 54.789 55.803 0.172 0.000 0.832 379 Q CB 2.209 31.061 28.738 0.190 0.000 1.323 379 Q HN 0.117 nan 8.270 nan 0.000 0.448 380 L N 1.606 122.983 121.223 0.256 0.000 2.638 380 L HA 0.061 4.403 4.340 0.003 0.000 0.273 380 L C 0.718 177.752 176.870 0.272 0.000 1.147 380 L CA 0.549 55.518 54.840 0.215 0.000 0.941 380 L CB -0.856 41.310 42.059 0.179 0.000 1.251 380 L HN 0.688 nan 8.230 nan 0.000 0.479 381 D N 1.780 122.291 120.400 0.185 0.000 2.338 381 D HA -0.074 4.568 4.640 0.003 0.000 0.208 381 D C 1.718 178.100 176.300 0.137 0.000 0.997 381 D CA 0.875 54.975 54.000 0.167 0.000 0.880 381 D CB 0.718 41.589 40.800 0.118 0.000 0.980 381 D HN 0.749 nan 8.370 nan 0.000 0.509 382 E N 0.176 120.434 120.200 0.098 0.000 1.999 382 E HA -0.075 4.277 4.350 0.003 0.000 0.194 382 E C 0.984 177.613 176.600 0.048 0.000 0.995 382 E CA 0.293 56.728 56.400 0.059 0.000 0.825 382 E CB -0.240 29.476 29.700 0.026 0.000 0.777 382 E HN -0.049 nan 8.360 nan 0.000 0.459 383 R N 1.488 121.986 120.500 -0.004 0.000 2.694 383 R HA 0.133 4.475 4.340 0.003 0.000 0.268 383 R C 0.009 176.202 176.300 -0.178 0.000 1.061 383 R CA 0.063 56.071 56.100 -0.153 0.000 1.133 383 R CB 0.594 30.694 30.300 -0.334 0.000 1.020 383 R HN 0.324 nan 8.270 nan 0.000 0.475 384 E N 1.043 121.098 120.200 -0.241 0.000 2.318 384 E HA 0.175 4.527 4.350 0.003 0.000 0.265 384 E C -0.582 175.635 176.600 -0.639 0.000 1.069 384 E CA -0.324 55.965 56.400 -0.185 0.000 0.893 384 E CB 0.915 30.591 29.700 -0.040 0.000 1.076 384 E HN 0.415 nan 8.360 nan 0.000 0.414 385 H N -0.275 118.676 119.070 -0.197 0.000 2.980 385 H HA 0.171 4.729 4.556 0.003 0.000 0.367 385 H C -0.304 174.905 175.328 -0.199 0.000 1.206 385 H CA -0.632 55.115 56.048 -0.501 0.000 1.126 385 H CB 1.697 30.603 29.762 -1.426 0.000 1.838 385 H HN 0.611 nan 8.280 nan 0.000 0.552 386 T N -0.769 113.768 114.554 -0.028 0.000 2.813 386 T HA 0.118 4.470 4.350 0.003 0.000 0.297 386 T C 1.842 176.632 174.700 0.149 0.000 1.036 386 T CA -0.702 61.431 62.100 0.055 0.000 1.044 386 T CB 0.557 69.427 68.868 0.004 0.000 0.993 386 T HN 0.386 nan 8.240 nan 0.000 0.535 387 I N 0.355 121.036 120.570 0.185 0.000 2.264 387 I HA -0.107 4.065 4.170 0.003 0.000 0.248 387 I C 2.540 178.695 176.117 0.063 0.000 1.111 387 I CA 1.675 63.103 61.300 0.214 0.000 1.382 387 I CB -1.449 36.622 38.000 0.118 0.000 1.060 387 I HN 0.793 nan 8.210 nan 0.000 0.418 388 E N 1.616 121.807 120.200 -0.015 0.000 2.072 388 E HA -0.253 4.099 4.350 0.003 0.000 0.191 388 E C 2.011 178.561 176.600 -0.083 0.000 0.985 388 E CA 1.472 57.823 56.400 -0.081 0.000 0.801 388 E CB -0.078 29.582 29.700 -0.066 0.000 0.750 388 E HN 0.360 nan 8.360 nan 0.000 0.452 389 E N -0.366 119.778 120.200 -0.094 0.000 2.051 389 E HA -0.139 4.213 4.350 0.003 0.000 0.192 389 E C 1.804 178.271 176.600 -0.222 0.000 0.991 389 E CA 1.664 57.950 56.400 -0.190 0.000 0.799 389 E CB -0.649 28.901 29.700 -0.251 0.000 0.748 389 E HN 0.440 nan 8.360 nan 0.000 0.449 390 W N 1.051 122.267 121.300 -0.140 0.000 2.318 390 W HA -0.186 4.476 4.660 0.003 0.000 0.313 390 W C 2.485 178.984 176.519 -0.033 0.000 1.221 390 W CA 1.314 58.598 57.345 -0.101 0.000 1.266 390 W CB -0.173 29.308 29.460 0.035 0.000 1.150 390 W HN 0.072 nan 8.180 nan 0.000 0.496 391 K N 0.313 120.719 120.400 0.010 0.000 2.059 391 K HA -0.300 4.022 4.320 0.003 0.000 0.212 391 K C 1.901 178.596 176.600 0.159 0.000 1.050 391 K CA 2.121 58.251 56.287 -0.262 0.000 0.927 391 K CB -0.366 31.812 32.500 -0.536 0.000 0.714 391 K HN 0.208 nan 8.250 nan 0.000 0.447 392 E N 0.535 120.776 120.200 0.068 0.000 2.072 392 E HA -0.157 4.195 4.350 0.003 0.000 0.191 392 E C 2.088 178.767 176.600 0.130 0.000 0.985 392 E CA 0.709 57.167 56.400 0.097 0.000 0.801 392 E CB 0.023 29.726 29.700 0.004 0.000 0.750 392 E HN 0.199 nan 8.360 nan 0.000 0.452 393 L N 0.559 121.823 121.223 0.067 0.000 2.013 393 L HA -0.241 4.101 4.340 0.003 0.000 0.212 393 L C 2.487 179.574 176.870 0.363 0.000 1.073 393 L CA 1.253 56.154 54.840 0.103 0.000 0.753 393 L CB -0.358 41.580 42.059 -0.201 0.000 0.890 393 L HN 0.256 nan 8.230 nan 0.000 0.432 394 I N -2.094 118.772 120.570 0.493 0.000 2.286 394 I HA -0.305 3.867 4.170 0.003 0.000 0.245 394 I C 2.474 178.820 176.117 0.381 0.000 1.104 394 I CA 1.050 62.705 61.300 0.592 0.000 1.397 394 I CB -0.350 38.128 38.000 0.797 0.000 1.072 394 I HN 0.143 nan 8.210 nan 0.000 0.417 395 Y N 2.111 122.478 120.300 0.111 0.000 2.165 395 Y HA -0.294 4.258 4.550 0.003 0.000 0.286 395 Y C 2.393 178.195 175.900 -0.163 0.000 1.155 395 Y CA 1.705 59.593 58.100 -0.353 0.000 1.164 395 Y CB -0.241 37.956 38.460 -0.439 0.000 0.978 395 Y HN 0.008 nan 8.280 nan 0.000 0.513 396 K N -0.500 119.871 120.400 -0.049 0.000 2.097 396 K HA -0.176 4.146 4.320 0.003 0.000 0.205 396 K C 2.012 178.562 176.600 -0.083 0.000 1.050 396 K CA 1.388 57.610 56.287 -0.108 0.000 0.938 396 K CB -0.147 32.352 32.500 -0.001 0.000 0.718 396 K HN 0.117 nan 8.250 nan 0.000 0.442 397 E N 0.602 120.811 120.200 0.014 0.000 2.153 397 E HA -0.135 4.217 4.350 0.003 0.000 0.194 397 E C 1.695 178.268 176.600 -0.046 0.000 0.988 397 E CA 0.800 57.204 56.400 0.006 0.000 0.811 397 E CB 0.022 29.760 29.700 0.064 0.000 0.746 397 E HN 0.004 nan 8.360 nan 0.000 0.466 398 V N 0.124 119.986 119.914 -0.086 0.000 2.379 398 V HA -0.199 3.922 4.120 0.003 0.000 0.245 398 V C 2.054 178.057 176.094 -0.150 0.000 1.044 398 V CA 1.427 63.668 62.300 -0.098 0.000 1.036 398 V CB -0.321 31.430 31.823 -0.119 0.000 0.664 398 V HN 0.356 nan 8.190 nan 0.000 0.453 399 M N -0.178 119.241 119.600 -0.302 0.000 2.476 399 M HA 0.059 4.540 4.480 0.003 0.000 0.262 399 M C 0.521 176.736 176.300 -0.142 0.000 1.079 399 M CA 0.828 55.961 55.300 -0.278 0.000 1.104 399 M CB -0.930 31.384 32.600 -0.476 0.000 1.409 399 M HN 0.282 nan 8.290 nan 0.000 0.467 400 N N 1.640 120.277 118.700 -0.105 0.000 3.301 400 N HA 0.217 4.959 4.740 0.003 0.000 0.289 400 N C -0.582 174.909 175.510 -0.031 0.000 1.343 400 N CA 0.135 53.150 53.050 -0.058 0.000 1.136 400 N CB 0.329 38.787 38.487 -0.048 0.000 1.402 400 N HN 0.102 nan 8.380 nan 0.000 0.516 401 S N 0.000 115.688 115.700 -0.020 0.000 2.498 401 S HA 0.000 4.472 4.470 0.003 0.000 0.327 401 S CA 0.000 58.202 58.200 0.003 0.000 1.107 401 S CB 0.000 63.203 63.200 0.005 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517