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 3da6_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGXX GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLCQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDCTLKI LDFGLARTXX XXXXXXXXVV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYDP AXXXXXXXXX XXXXXXXREH 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 0.000 175.535 175.510 0.042 0.000 1.280 46 N CA 0.000 53.115 53.050 0.109 0.000 0.885 46 N CB 0.000 38.590 38.487 0.171 0.000 1.341 47 Q N 0.712 120.510 119.800 -0.004 0.000 2.437 47 Q HA 0.081 4.385 4.340 -0.061 0.000 0.210 47 Q C -0.668 175.022 176.000 -0.517 0.000 0.972 47 Q CA 1.204 56.816 55.803 -0.319 0.000 0.903 47 Q CB 0.135 28.542 28.738 -0.552 0.000 0.967 47 Q HN 0.351 nan 8.270 nan 0.000 0.486 48 F N -1.321 118.642 119.950 0.022 0.000 2.631 48 F HA 0.435 4.925 4.527 -0.061 0.000 0.328 48 F C -0.563 175.330 175.800 0.155 0.000 1.067 48 F CA -1.417 56.604 58.000 0.034 0.000 0.969 48 F CB 1.394 40.388 39.000 -0.010 0.000 1.332 48 F HN -0.131 nan 8.300 nan 0.000 0.490 49 Y N -1.680 118.737 120.300 0.196 0.000 2.571 49 Y HA 0.786 5.299 4.550 -0.061 0.000 0.341 49 Y C -1.349 174.638 175.900 0.144 0.000 1.076 49 Y CA -1.441 56.739 58.100 0.133 0.000 1.029 49 Y CB 1.248 39.756 38.460 0.080 0.000 1.308 49 Y HN 0.393 nan 8.280 nan 0.000 0.461 50 S N 1.611 117.376 115.700 0.108 0.000 2.549 50 S HA 0.782 5.216 4.470 -0.061 0.000 0.297 50 S C -1.407 173.233 174.600 0.067 0.000 1.115 50 S CA -0.751 57.459 58.200 0.016 0.000 1.059 50 S CB 1.701 64.941 63.200 0.068 0.000 1.046 50 S HN 0.699 nan 8.310 nan 0.000 0.506 51 V N 2.414 122.352 119.914 0.040 0.000 2.777 51 V HA 0.367 4.450 4.120 -0.061 0.000 0.306 51 V C -0.839 175.329 176.094 0.124 0.000 1.112 51 V CA -0.788 61.577 62.300 0.107 0.000 0.917 51 V CB 2.161 34.065 31.823 0.134 0.000 1.018 51 V HN 0.901 nan 8.190 nan 0.000 0.426 52 E N 3.669 123.932 120.200 0.106 0.000 2.376 52 E HA 0.451 4.765 4.350 -0.061 0.000 0.266 52 E C -1.045 175.602 176.600 0.078 0.000 1.009 52 E CA 0.294 56.752 56.400 0.096 0.000 0.902 52 E CB 1.077 30.820 29.700 0.072 0.000 0.972 52 E HN 0.450 nan 8.360 nan 0.000 0.439 53 V N 5.480 125.447 119.914 0.088 0.000 2.462 53 V HA 0.520 4.603 4.120 -0.061 0.000 0.288 53 V C 0.952 177.079 176.094 0.054 0.000 1.020 53 V CA -0.168 62.148 62.300 0.026 0.000 0.857 53 V CB 0.655 32.419 31.823 -0.097 0.000 1.013 53 V HN 0.975 nan 8.190 nan 0.000 0.431 54 G N 4.707 113.526 108.800 0.031 0.000 2.665 54 G HA2 -0.328 3.595 3.960 -0.061 0.000 0.326 54 G HA3 -0.328 3.595 3.960 -0.061 0.000 0.326 54 G C 0.527 175.453 174.900 0.043 0.000 1.231 54 G CA 1.152 46.272 45.100 0.033 0.000 0.992 54 G HN 0.612 nan 8.290 nan 0.000 0.549 55 D N 0.825 121.251 120.400 0.044 0.000 2.262 55 D HA 0.190 4.793 4.640 -0.061 0.000 0.212 55 D C 1.729 178.058 176.300 0.048 0.000 0.964 55 D CA 1.049 55.071 54.000 0.037 0.000 0.875 55 D CB -0.254 40.558 40.800 0.021 0.000 0.996 55 D HN 0.418 nan 8.370 nan 0.000 0.497 56 S N 0.433 116.176 115.700 0.072 0.000 2.585 56 S HA 0.272 4.705 4.470 -0.061 0.000 0.273 56 S C 0.346 175.031 174.600 0.142 0.000 1.339 56 S CA -0.231 58.021 58.200 0.086 0.000 1.028 56 S CB 1.290 64.554 63.200 0.107 0.000 0.906 56 S HN -0.024 nan 8.310 nan 0.000 0.528 57 T N 2.739 117.356 114.554 0.105 0.000 2.799 57 T HA 0.436 4.749 4.350 -0.061 0.000 0.286 57 T C -0.610 174.203 174.700 0.189 0.000 0.973 57 T CA -0.136 62.050 62.100 0.143 0.000 1.035 57 T CB -0.020 68.894 68.868 0.077 0.000 0.932 57 T HN 0.329 nan 8.240 nan 0.000 0.469 58 F N 2.186 122.167 119.950 0.051 0.000 2.408 58 F HA 0.426 4.916 4.527 -0.061 0.000 0.344 58 F C 0.950 176.722 175.800 -0.046 0.000 1.112 58 F CA -0.516 57.530 58.000 0.077 0.000 1.096 58 F CB 1.532 40.563 39.000 0.052 0.000 1.129 58 F HN 0.372 nan 8.300 nan 0.000 0.486 59 T N 4.305 118.845 114.554 -0.023 0.000 2.930 59 T HA 0.568 4.881 4.350 -0.061 0.000 0.313 59 T C -0.856 173.728 174.700 -0.194 0.000 1.019 59 T CA -0.584 61.459 62.100 -0.095 0.000 1.004 59 T CB 0.789 69.641 68.868 -0.027 0.000 0.987 59 T HN 0.479 nan 8.240 nan 0.000 0.456 60 V N 1.615 121.479 119.914 -0.083 0.000 3.160 60 V HA 0.734 4.817 4.120 -0.061 0.000 0.310 60 V C -0.456 175.690 176.094 0.088 0.000 1.181 60 V CA -1.631 60.718 62.300 0.083 0.000 1.047 60 V CB 1.286 33.214 31.823 0.175 0.000 1.068 60 V HN 0.731 nan 8.190 nan 0.000 0.441 61 L N 1.660 122.695 121.223 -0.315 0.000 2.559 61 L HA 0.143 4.446 4.340 -0.061 0.000 0.282 61 L C 1.775 178.567 176.870 -0.130 0.000 1.232 61 L CA 0.245 54.782 54.840 -0.506 0.000 0.885 61 L CB -0.129 41.477 42.059 -0.756 0.000 1.131 61 L HN 0.797 nan 8.230 nan 0.000 0.498 62 K N 2.203 122.547 120.400 -0.094 0.000 2.286 62 K HA -0.232 4.052 4.320 -0.061 0.000 0.203 62 K C 1.937 178.470 176.600 -0.112 0.000 1.045 62 K CA 1.727 58.028 56.287 0.023 0.000 0.935 62 K CB -0.202 32.247 32.500 -0.085 0.000 0.737 62 K HN 0.586 nan 8.250 nan 0.000 0.460 63 R N 0.095 120.402 120.500 -0.322 0.000 2.200 63 R HA -0.137 4.167 4.340 -0.061 0.000 0.234 63 R C -0.094 175.943 176.300 -0.439 0.000 1.127 63 R CA 0.987 56.821 56.100 -0.444 0.000 0.989 63 R CB -0.411 29.506 30.300 -0.639 0.000 0.869 63 R HN 0.065 nan 8.270 nan 0.000 0.459 64 Y N 2.257 122.577 120.300 0.034 0.000 2.425 64 Y HA 0.336 4.849 4.550 -0.061 0.000 0.347 64 Y C -0.086 175.958 175.900 0.240 0.000 0.976 64 Y CA -0.794 57.369 58.100 0.105 0.000 1.190 64 Y CB 0.954 39.487 38.460 0.121 0.000 1.136 64 Y HN 0.054 nan 8.280 nan 0.000 0.517 65 Q N 1.147 121.144 119.800 0.329 0.000 2.387 65 Q HA 0.324 4.628 4.340 -0.061 0.000 0.273 65 Q C -0.272 175.889 176.000 0.267 0.000 1.089 65 Q CA -1.159 54.820 55.803 0.293 0.000 0.824 65 Q CB 1.894 30.774 28.738 0.237 0.000 1.367 65 Q HN 0.751 nan 8.270 nan 0.000 0.443 66 N N 1.056 119.882 118.700 0.211 0.000 2.727 66 N HA -0.189 4.514 4.740 -0.061 0.000 0.251 66 N C -1.311 174.271 175.510 0.120 0.000 1.040 66 N CA -0.439 52.695 53.050 0.141 0.000 0.712 66 N CB -0.325 38.235 38.487 0.121 0.000 0.912 66 N HN 0.349 nan 8.380 nan 0.000 0.545 67 L N 1.644 122.935 121.223 0.114 0.000 2.513 67 L HA 0.112 4.415 4.340 -0.061 0.000 0.272 67 L C 0.650 177.497 176.870 -0.037 0.000 1.187 67 L CA 1.231 56.076 54.840 0.009 0.000 0.895 67 L CB 0.671 42.693 42.059 -0.060 0.000 1.147 67 L HN 0.092 nan 8.230 nan 0.000 0.483 68 K N 5.717 126.080 120.400 -0.062 0.000 2.426 68 K HA 0.447 4.730 4.320 -0.061 0.000 0.254 68 K C -2.518 174.020 176.600 -0.104 0.000 0.936 68 K CA -1.729 54.520 56.287 -0.064 0.000 0.801 68 K CB 2.211 34.697 32.500 -0.023 0.000 1.139 68 K HN 0.285 nan 8.250 nan 0.000 0.424 69 P HA 0.141 nan 4.420 nan 0.000 0.271 69 P C -0.307 176.954 177.300 -0.064 0.000 1.216 69 P CA -0.058 62.973 63.100 -0.114 0.000 0.771 69 P CB 0.528 32.179 31.700 -0.081 0.000 0.864 70 I N -1.777 118.760 120.570 -0.054 0.000 3.145 70 I HA 0.816 4.949 4.170 -0.061 0.000 0.313 70 I C 0.292 176.399 176.117 -0.017 0.000 1.122 70 I CA -0.832 60.451 61.300 -0.029 0.000 0.987 70 I CB 1.826 39.812 38.000 -0.024 0.000 1.236 70 I HN 0.664 nan 8.210 nan 0.000 0.453 71 G N 2.079 110.872 108.800 -0.011 0.000 2.692 71 G HA2 -0.226 3.698 3.960 -0.061 0.000 0.248 71 G HA3 -0.226 3.698 3.960 -0.061 0.000 0.248 71 G C -0.277 174.622 174.900 -0.002 0.000 1.340 71 G CA 0.048 45.145 45.100 -0.006 0.000 0.896 71 G HN 0.969 nan 8.290 nan 0.000 0.570 72 S N 1.046 116.747 115.700 0.001 0.000 2.642 72 S HA 0.640 5.073 4.470 -0.061 0.000 0.309 72 S C 0.636 175.240 174.600 0.006 0.000 1.125 72 S CA 0.915 59.118 58.200 0.006 0.000 1.055 72 S CB -0.376 62.830 63.200 0.010 0.000 1.157 72 S HN 1.913 nan 8.310 nan 0.000 0.513 77 I N 0.152 120.758 120.570 0.060 0.000 2.428 77 I HA 0.636 4.769 4.170 -0.061 0.000 0.289 77 I C 0.024 176.286 176.117 0.241 0.000 1.019 77 I CA -1.320 60.079 61.300 0.165 0.000 1.351 77 I CB 0.522 38.731 38.000 0.349 0.000 1.412 77 I HN 0.172 nan 8.210 nan 0.000 0.513 78 V N 5.104 125.093 119.914 0.126 0.000 2.656 78 V HA 0.474 4.558 4.120 -0.061 0.000 0.307 78 V C -0.338 175.730 176.094 -0.044 0.000 1.051 78 V CA -0.385 61.969 62.300 0.089 0.000 0.893 78 V CB 2.232 34.077 31.823 0.036 0.000 0.999 78 V HN 0.940 nan 8.190 nan 0.000 0.426 79 C N 3.361 122.595 119.300 -0.110 0.000 2.455 79 C HA 0.834 5.258 4.460 -0.061 0.000 0.320 79 C C 0.741 175.675 174.990 -0.094 0.000 1.226 79 C CA -0.818 58.068 59.018 -0.219 0.000 1.569 79 C CB 1.219 28.660 27.740 -0.499 0.000 2.200 79 C HN 1.031 nan 8.230 nan 0.000 0.491 80 A N 2.358 125.142 122.820 -0.060 0.000 2.371 80 A HA 0.787 5.070 4.320 -0.061 0.000 0.257 80 A C 0.071 177.662 177.584 0.013 0.000 1.089 80 A CA 0.245 52.276 52.037 -0.010 0.000 0.794 80 A CB 0.296 19.300 19.000 0.008 0.000 1.029 80 A HN 1.581 nan 8.150 nan 0.000 0.488 81 A N 0.602 123.460 122.820 0.062 0.000 2.609 81 A HA 0.572 4.855 4.320 -0.061 0.000 0.291 81 A C -1.382 176.326 177.584 0.206 0.000 1.096 81 A CA -0.520 51.597 52.037 0.134 0.000 0.684 81 A CB 0.623 19.708 19.000 0.141 0.000 1.282 81 A HN 1.388 nan 8.150 nan 0.000 0.412 82 Y N 1.503 121.880 120.300 0.127 0.000 2.365 82 Y HA 0.456 4.969 4.550 -0.061 0.000 0.340 82 Y C -0.203 175.808 175.900 0.185 0.000 1.016 82 Y CA -0.585 57.589 58.100 0.122 0.000 1.196 82 Y CB 0.835 39.340 38.460 0.075 0.000 1.167 82 Y HN 0.630 nan 8.280 nan 0.000 0.509 83 D N 5.358 125.505 120.400 -0.421 0.000 2.411 83 D HA 0.247 4.850 4.640 -0.061 0.000 0.225 83 D C 0.796 176.566 176.300 -0.884 0.000 1.156 83 D CA 0.361 54.128 54.000 -0.388 0.000 0.874 83 D CB 1.237 42.033 40.800 -0.007 0.000 1.034 83 D HN 0.801 nan 8.370 nan 0.000 0.502 84 A N 3.362 125.725 122.820 -0.762 0.000 1.978 84 A HA -0.135 4.149 4.320 -0.061 0.000 0.220 84 A C 2.064 179.493 177.584 -0.258 0.000 1.170 84 A CA 1.281 53.053 52.037 -0.442 0.000 0.636 84 A CB -0.137 18.763 19.000 -0.166 0.000 0.810 84 A HN 0.501 nan 8.150 nan 0.000 0.448 85 V N -0.722 119.030 119.914 -0.271 0.000 2.446 85 V HA -0.065 4.018 4.120 -0.061 0.000 0.244 85 V C 2.242 178.265 176.094 -0.119 0.000 1.039 85 V CA 1.436 63.632 62.300 -0.173 0.000 1.045 85 V CB -0.418 31.290 31.823 -0.191 0.000 0.681 85 V HN 0.544 nan 8.190 nan 0.000 0.459 86 L N -0.225 120.920 121.223 -0.129 0.000 2.567 86 L HA 0.155 4.459 4.340 -0.061 0.000 0.225 86 L C 0.907 177.747 176.870 -0.049 0.000 1.119 86 L CA 0.487 55.289 54.840 -0.063 0.000 0.871 86 L CB -0.252 41.790 42.059 -0.028 0.000 1.036 86 L HN 0.442 nan 8.230 nan 0.000 0.459 87 D N 1.696 122.028 120.400 -0.114 0.000 2.697 87 D HA -0.212 4.391 4.640 -0.061 0.000 0.238 87 D C 0.195 176.578 176.300 0.137 0.000 1.152 87 D CA 0.710 54.734 54.000 0.040 0.000 0.666 87 D CB -0.171 40.705 40.800 0.126 0.000 1.037 87 D HN 0.578 nan 8.370 nan 0.000 0.423 88 R N -1.356 119.167 120.500 0.039 0.000 2.766 88 R HA 0.588 4.891 4.340 -0.061 0.000 0.270 88 R C -0.760 175.620 176.300 0.133 0.000 1.035 88 R CA -1.096 55.088 56.100 0.140 0.000 0.911 88 R CB 0.595 30.946 30.300 0.086 0.000 1.243 88 R HN -0.088 nan 8.270 nan 0.000 0.460 89 N N 0.333 119.133 118.700 0.167 0.000 2.524 89 N HA 0.436 5.139 4.740 -0.061 0.000 0.283 89 N C -0.292 175.273 175.510 0.093 0.000 1.142 89 N CA -0.457 52.685 53.050 0.154 0.000 0.984 89 N CB 1.938 40.512 38.487 0.145 0.000 1.155 89 N HN 0.510 nan 8.380 nan 0.000 0.467 90 V N -2.580 117.382 119.914 0.079 0.000 3.130 90 V HA 0.966 5.049 4.120 -0.061 0.000 0.310 90 V C -0.728 175.374 176.094 0.014 0.000 1.158 90 V CA -1.220 61.105 62.300 0.041 0.000 1.029 90 V CB 1.492 33.333 31.823 0.029 0.000 1.057 90 V HN 0.709 nan 8.190 nan 0.000 0.436 91 A N 2.870 125.690 122.820 -0.000 0.000 2.337 91 A HA 0.939 5.223 4.320 -0.061 0.000 0.329 91 A C -0.684 176.894 177.584 -0.010 0.000 1.146 91 A CA -0.766 51.268 52.037 -0.005 0.000 0.800 91 A CB 0.994 19.995 19.000 0.002 0.000 1.220 91 A HN 0.959 nan 8.150 nan 0.000 0.472 92 I N 1.776 122.357 120.570 0.019 0.000 2.447 92 I HA 0.347 4.481 4.170 -0.061 0.000 0.287 92 I C -0.162 176.074 176.117 0.198 0.000 1.023 92 I CA -0.508 60.843 61.300 0.084 0.000 1.083 92 I CB 1.966 40.037 38.000 0.118 0.000 1.245 92 I HN 0.733 nan 8.210 nan 0.000 0.434 93 K N 6.503 126.971 120.400 0.113 0.000 2.185 93 K HA 0.359 4.643 4.320 -0.061 0.000 0.269 93 K C -0.512 176.028 176.600 -0.099 0.000 0.987 93 K CA -0.730 55.605 56.287 0.079 0.000 0.865 93 K CB 1.482 33.982 32.500 0.001 0.000 1.090 93 K HN 0.445 nan 8.250 nan 0.000 0.450 94 K N 6.074 126.328 120.400 -0.244 0.000 2.284 94 K HA 0.186 4.469 4.320 -0.061 0.000 0.287 94 K C -0.742 175.539 176.600 -0.531 0.000 1.081 94 K CA -0.439 55.387 56.287 -0.768 0.000 0.910 94 K CB 0.357 32.279 32.500 -0.964 0.000 1.088 94 K HN 0.583 nan 8.250 nan 0.000 0.478 95 L N 4.105 124.998 121.223 -0.550 0.000 2.278 95 L HA 0.209 4.512 4.340 -0.061 0.000 0.287 95 L C -0.106 176.465 176.870 -0.498 0.000 1.072 95 L CA -0.603 53.984 54.840 -0.422 0.000 0.819 95 L CB 1.228 43.099 42.059 -0.314 0.000 1.176 95 L HN 0.600 nan 8.230 nan 0.000 0.435 96 S N 3.769 119.192 115.700 -0.461 0.000 2.465 96 S HA 0.337 4.770 4.470 -0.061 0.000 0.279 96 S C 0.296 174.560 174.600 -0.561 0.000 1.201 96 S CA -0.856 57.067 58.200 -0.462 0.000 1.053 96 S CB 0.803 63.786 63.200 -0.362 0.000 0.953 96 S HN 0.645 nan 8.310 nan 0.000 0.488 97 R N 0.905 120.991 120.500 -0.690 0.000 3.158 97 R HA -0.126 4.177 4.340 -0.061 0.000 0.244 97 R C -2.040 173.526 176.300 -1.222 0.000 0.900 97 R CA 0.293 55.695 56.100 -1.164 0.000 0.618 97 R CB -1.581 28.236 30.300 -0.806 0.000 1.061 97 R HN 0.548 nan 8.270 nan 0.000 0.471 98 P HA -0.180 nan 4.420 nan 0.000 0.225 98 P C 0.753 177.797 177.300 -0.426 0.000 1.148 98 P CA 1.264 64.047 63.100 -0.528 0.000 0.779 98 P CB -0.120 31.435 31.700 -0.242 0.000 0.780 99 F N 0.235 120.146 119.950 -0.065 0.000 2.773 99 F HA 0.199 4.690 4.527 -0.061 0.000 0.304 99 F C 2.161 177.972 175.800 0.019 0.000 1.129 99 F CA -0.567 57.446 58.000 0.022 0.000 1.378 99 F CB -1.774 37.316 39.000 0.151 0.000 1.095 99 F HN -0.034 nan 8.300 nan 0.000 0.565 100 Q N 2.130 121.823 119.800 -0.179 0.000 2.224 100 Q HA -0.081 4.222 4.340 -0.061 0.000 0.203 100 Q C -0.293 175.736 176.000 0.048 0.000 0.970 100 Q CA 1.183 56.956 55.803 -0.049 0.000 0.865 100 Q CB -0.524 28.088 28.738 -0.210 0.000 0.922 100 Q HN 0.644 nan 8.270 nan 0.000 0.445 101 N N -1.858 116.866 118.700 0.040 0.000 2.494 101 N HA 0.067 4.770 4.740 -0.061 0.000 0.270 101 N C -0.091 175.411 175.510 -0.015 0.000 1.285 101 N CA -0.785 52.298 53.050 0.055 0.000 0.812 101 N CB 0.954 39.470 38.487 0.048 0.000 1.557 101 N HN -0.206 nan 8.380 nan 0.000 0.487 102 Q N -0.077 119.741 119.800 0.030 0.000 2.197 102 Q HA -0.136 4.167 4.340 -0.061 0.000 0.207 102 Q C 0.764 176.671 176.000 -0.154 0.000 0.984 102 Q CA 2.389 58.187 55.803 -0.010 0.000 0.869 102 Q CB -0.458 28.384 28.738 0.173 0.000 0.906 102 Q HN 0.839 nan 8.270 nan 0.000 0.426 103 T N -0.718 113.764 114.554 -0.120 0.000 2.701 103 T HA -0.140 4.173 4.350 -0.061 0.000 0.263 103 T C 1.565 176.125 174.700 -0.233 0.000 1.040 103 T CA 1.532 63.526 62.100 -0.178 0.000 1.147 103 T CB -0.447 68.300 68.868 -0.202 0.000 0.865 103 T HN 0.470 nan 8.240 nan 0.000 0.426 104 H N 0.543 119.505 119.070 -0.181 0.000 2.456 104 H HA 0.180 4.699 4.556 -0.061 0.000 0.296 104 H C 2.341 177.505 175.328 -0.273 0.000 1.079 104 H CA 1.051 56.982 56.048 -0.194 0.000 1.322 104 H CB -0.062 29.583 29.762 -0.194 0.000 1.388 104 H HN 0.387 nan 8.280 nan 0.000 0.538 105 A N 0.614 123.237 122.820 -0.329 0.000 1.878 105 A HA -0.091 4.192 4.320 -0.061 0.000 0.213 105 A C 2.092 179.121 177.584 -0.926 0.000 1.192 105 A CA 1.065 52.707 52.037 -0.659 0.000 0.619 105 A CB -0.277 18.089 19.000 -1.058 0.000 0.837 105 A HN 0.269 nan 8.150 nan 0.000 0.446 106 K N -0.435 119.392 120.400 -0.956 0.000 2.074 106 K HA -0.196 4.088 4.320 -0.061 0.000 0.209 106 K C 2.379 178.897 176.600 -0.135 0.000 1.048 106 K CA 1.682 57.682 56.287 -0.480 0.000 0.926 106 K CB -0.171 32.249 32.500 -0.134 0.000 0.713 106 K HN 0.391 nan 8.250 nan 0.000 0.444 107 R N -0.153 120.268 120.500 -0.132 0.000 2.073 107 R HA -0.054 4.249 4.340 -0.061 0.000 0.229 107 R C 2.177 178.473 176.300 -0.007 0.000 1.120 107 R CA 1.156 57.230 56.100 -0.043 0.000 0.967 107 R CB -0.218 30.050 30.300 -0.054 0.000 0.862 107 R HN 0.255 nan 8.270 nan 0.000 0.436 108 A N 0.364 123.169 122.820 -0.024 0.000 1.858 108 A HA -0.234 4.049 4.320 -0.061 0.000 0.216 108 A C 2.008 179.641 177.584 0.082 0.000 1.190 108 A CA 1.375 53.427 52.037 0.025 0.000 0.617 108 A CB -0.996 18.015 19.000 0.019 0.000 0.827 108 A HN 0.530 nan 8.150 nan 0.000 0.443 109 Y N 0.697 120.982 120.300 -0.025 0.000 2.053 109 Y HA -0.302 4.212 4.550 -0.061 0.000 0.277 109 Y C 2.573 178.514 175.900 0.069 0.000 1.159 109 Y CA 2.463 60.609 58.100 0.078 0.000 1.125 109 Y CB -0.628 37.950 38.460 0.196 0.000 0.969 109 Y HN 0.379 nan 8.280 nan 0.000 0.492 110 R N 0.398 120.939 120.500 0.069 0.000 2.096 110 R HA -0.211 4.093 4.340 -0.061 0.000 0.240 110 R C 2.081 178.311 176.300 -0.117 0.000 1.139 110 R CA 2.305 58.377 56.100 -0.046 0.000 0.952 110 R CB -0.398 29.933 30.300 0.052 0.000 0.854 110 R HN 0.517 nan 8.270 nan 0.000 0.436 111 E N 0.317 120.511 120.200 -0.010 0.000 2.152 111 E HA -0.142 4.171 4.350 -0.061 0.000 0.192 111 E C 2.163 178.779 176.600 0.027 0.000 0.983 111 E CA 0.973 57.431 56.400 0.097 0.000 0.818 111 E CB -0.025 29.815 29.700 0.234 0.000 0.758 111 E HN 0.430 nan 8.360 nan 0.000 0.467 112 L N 0.679 121.877 121.223 -0.042 0.000 2.093 112 L HA -0.151 4.152 4.340 -0.061 0.000 0.208 112 L C 2.446 179.220 176.870 -0.160 0.000 1.085 112 L CA 0.674 55.476 54.840 -0.064 0.000 0.755 112 L CB -0.219 41.815 42.059 -0.042 0.000 0.904 112 L HN 0.028 nan 8.230 nan 0.000 0.435 113 V N -0.100 119.630 119.914 -0.307 0.000 2.427 113 V HA -0.258 3.825 4.120 -0.061 0.000 0.248 113 V C 2.287 178.221 176.094 -0.266 0.000 1.051 113 V CA 1.396 63.505 62.300 -0.318 0.000 1.048 113 V CB -0.237 31.318 31.823 -0.446 0.000 0.666 113 V HN 0.353 nan 8.190 nan 0.000 0.456 114 L N -1.444 119.565 121.223 -0.356 0.000 2.217 114 L HA -0.138 4.166 4.340 -0.061 0.000 0.211 114 L C 2.400 178.956 176.870 -0.523 0.000 1.107 114 L CA 1.296 55.794 54.840 -0.569 0.000 0.783 114 L CB -0.305 41.125 42.059 -1.048 0.000 0.919 114 L HN 0.328 nan 8.230 nan 0.000 0.442 115 M N -0.058 119.399 119.600 -0.239 0.000 2.132 115 M HA -0.211 4.232 4.480 -0.061 0.000 0.263 115 M C 2.376 178.679 176.300 0.005 0.000 1.065 115 M CA 1.649 56.974 55.300 0.042 0.000 1.122 115 M CB -0.182 32.530 32.600 0.187 0.000 1.365 115 M HN 0.113 nan 8.290 nan 0.000 0.411 116 K N 0.250 120.625 120.400 -0.042 0.000 2.015 116 K HA -0.239 4.044 4.320 -0.061 0.000 0.216 116 K C 1.749 178.338 176.600 -0.019 0.000 1.052 116 K CA 2.209 58.481 56.287 -0.025 0.000 0.937 116 K CB -1.066 31.405 32.500 -0.048 0.000 0.719 116 K HN 0.405 nan 8.250 nan 0.000 0.446 117 C N 1.252 120.517 119.300 -0.059 0.000 3.354 117 C HA -0.137 4.286 4.460 -0.061 0.000 0.287 117 C C 1.602 176.597 174.990 0.009 0.000 1.170 117 C CA 0.323 59.312 59.018 -0.048 0.000 1.816 117 C CB -1.016 26.657 27.740 -0.112 0.000 1.857 117 C HN 0.526 nan 8.230 nan 0.000 0.395 118 V N 2.543 122.465 119.914 0.012 0.000 3.025 118 V HA -0.106 3.977 4.120 -0.061 0.000 0.254 118 V C -0.010 176.227 176.094 0.239 0.000 1.718 118 V CA 1.784 64.178 62.300 0.156 0.000 1.602 118 V CB -0.307 31.613 31.823 0.163 0.000 0.914 118 V HN 0.925 nan 8.190 nan 0.000 0.528 119 N N 2.507 121.436 118.700 0.381 0.000 3.193 119 N HA 0.378 5.081 4.740 -0.061 0.000 0.234 119 N C -1.276 174.272 175.510 0.063 0.000 1.267 119 N CA -0.465 52.698 53.050 0.189 0.000 0.875 119 N CB 0.652 39.215 38.487 0.128 0.000 1.592 119 N HN 0.885 nan 8.380 nan 0.000 0.648 120 H N 0.907 119.886 119.070 -0.151 0.000 3.094 120 H HA 0.297 4.815 4.556 -0.062 0.000 0.346 120 H C 0.110 175.336 175.328 -0.170 0.000 1.238 120 H CA -0.654 55.188 56.048 -0.343 0.000 1.209 120 H CB 1.299 30.596 29.762 -0.776 0.000 1.911 120 H HN 0.375 nan 8.280 nan 0.000 0.540 121 K N 1.869 121.991 120.400 -0.464 0.000 2.362 121 K HA -0.023 4.260 4.320 -0.061 0.000 0.200 121 K C 0.053 176.627 176.600 -0.042 0.000 1.046 121 K CA 1.619 57.790 56.287 -0.193 0.000 0.952 121 K CB 0.021 32.391 32.500 -0.217 0.000 0.753 121 K HN 0.489 nan 8.250 nan 0.000 0.466 122 N N 0.383 119.185 118.700 0.169 0.000 2.322 122 N HA 0.119 4.822 4.740 -0.061 0.000 0.194 122 N C -0.703 174.832 175.510 0.042 0.000 1.126 122 N CA -0.013 53.096 53.050 0.097 0.000 0.845 122 N CB 0.369 38.885 38.487 0.048 0.000 0.976 122 N HN 0.080 nan 8.380 nan 0.000 0.475 123 I N 0.945 121.565 120.570 0.083 0.000 2.608 123 I HA 0.286 4.419 4.170 -0.061 0.000 0.295 123 I C 0.067 176.212 176.117 0.047 0.000 1.049 123 I CA -1.281 60.053 61.300 0.058 0.000 1.063 123 I CB 1.873 39.975 38.000 0.170 0.000 1.248 123 I HN -0.010 nan 8.210 nan 0.000 0.424 124 I N 4.981 125.545 120.570 -0.010 0.000 2.752 124 I HA 0.039 4.173 4.170 -0.061 0.000 0.287 124 I C 0.141 176.305 176.117 0.079 0.000 1.188 124 I CA 0.600 61.902 61.300 0.003 0.000 1.427 124 I CB 0.648 38.612 38.000 -0.059 0.000 1.365 124 I HN 0.771 nan 8.210 nan 0.000 0.585 125 S N 7.566 123.304 115.700 0.064 0.000 2.521 125 S HA 0.563 4.996 4.470 -0.061 0.000 0.295 125 S C -0.646 173.995 174.600 0.068 0.000 1.098 125 S CA -1.029 57.220 58.200 0.081 0.000 0.999 125 S CB 1.702 64.942 63.200 0.067 0.000 1.034 125 S HN 0.562 nan 8.310 nan 0.000 0.483 126 L N 2.963 124.233 121.223 0.079 0.000 2.349 126 L HA 0.330 4.634 4.340 -0.061 0.000 0.275 126 L C 0.832 177.750 176.870 0.079 0.000 1.115 126 L CA -0.608 54.276 54.840 0.074 0.000 0.820 126 L CB 0.666 42.772 42.059 0.078 0.000 1.135 126 L HN 0.759 nan 8.230 nan 0.000 0.445 127 L N 2.051 123.326 121.223 0.088 0.000 2.375 127 L HA 0.147 4.450 4.340 -0.061 0.000 0.215 127 L C 0.384 177.338 176.870 0.141 0.000 1.108 127 L CA 0.521 55.424 54.840 0.104 0.000 0.830 127 L CB -0.114 42.011 42.059 0.110 0.000 0.959 127 L HN 0.649 nan 8.230 nan 0.000 0.457 128 N N -1.274 117.525 118.700 0.164 0.000 2.815 128 N HA 0.364 5.067 4.740 -0.061 0.000 0.253 128 N C -1.761 173.879 175.510 0.216 0.000 1.202 128 N CA -0.212 52.980 53.050 0.236 0.000 0.925 128 N CB 2.487 41.201 38.487 0.378 0.000 1.622 128 N HN -0.336 nan 8.380 nan 0.000 0.497 129 V N 2.935 122.988 119.914 0.232 0.000 2.623 129 V HA 0.734 4.817 4.120 -0.061 0.000 0.304 129 V C -0.973 175.294 176.094 0.288 0.000 1.054 129 V CA -0.668 61.725 62.300 0.155 0.000 0.882 129 V CB 1.116 32.993 31.823 0.091 0.000 1.002 129 V HN 0.598 nan 8.190 nan 0.000 0.424 130 F N 1.339 121.429 119.950 0.234 0.000 2.686 130 F HA 0.898 5.388 4.527 -0.061 0.000 0.311 130 F C -0.672 175.332 175.800 0.339 0.000 1.128 130 F CA -0.827 57.335 58.000 0.270 0.000 0.946 130 F CB 2.044 41.244 39.000 0.333 0.000 1.336 130 F HN 0.426 nan 8.300 nan 0.000 0.457 131 T N 0.808 115.676 114.554 0.523 0.000 2.893 131 T HA 0.572 4.885 4.350 -0.061 0.000 0.293 131 T C -2.503 172.345 174.700 0.247 0.000 1.027 131 T CA -2.012 60.354 62.100 0.443 0.000 0.988 131 T CB 1.917 71.086 68.868 0.502 0.000 1.043 131 T HN 0.519 nan 8.240 nan 0.000 0.461 132 P HA 0.170 nan 4.420 nan 0.000 0.245 132 P C -0.137 176.948 177.300 -0.359 0.000 1.206 132 P CA 0.232 62.769 63.100 -0.939 0.000 0.781 132 P CB 0.194 31.363 31.700 -0.886 0.000 0.994 133 Q N 0.191 119.990 119.800 -0.001 0.000 2.259 133 Q HA 0.217 4.521 4.340 -0.061 0.000 0.246 133 Q C 1.306 177.402 176.000 0.160 0.000 0.920 133 Q CA 0.158 56.017 55.803 0.093 0.000 0.895 133 Q CB 0.858 29.703 28.738 0.178 0.000 1.220 133 Q HN 0.081 nan 8.270 nan 0.000 0.439 134 K N -0.363 120.111 120.400 0.123 0.000 2.354 134 K HA 0.132 4.416 4.320 -0.061 0.000 0.194 134 K C 0.292 176.980 176.600 0.147 0.000 1.045 134 K CA 0.441 56.811 56.287 0.139 0.000 1.026 134 K CB 0.592 33.153 32.500 0.102 0.000 0.866 134 K HN 0.720 nan 8.250 nan 0.000 0.530 135 T N -1.959 112.646 114.554 0.084 0.000 2.901 135 T HA 0.265 4.578 4.350 -0.061 0.000 0.293 135 T C 0.692 175.227 174.700 -0.275 0.000 1.084 135 T CA -0.939 61.150 62.100 -0.019 0.000 1.008 135 T CB 1.746 70.594 68.868 -0.033 0.000 1.170 135 T HN -0.067 nan 8.240 nan 0.000 0.509 136 L N 1.024 121.895 121.223 -0.587 0.000 2.081 136 L HA -0.036 4.267 4.340 -0.061 0.000 0.212 136 L C 2.282 178.934 176.870 -0.364 0.000 1.080 136 L CA 1.985 56.295 54.840 -0.883 0.000 0.754 136 L CB -0.906 40.761 42.059 -0.653 0.000 0.893 136 L HN 0.770 nan 8.230 nan 0.000 0.433 137 E N -0.223 119.854 120.200 -0.205 0.000 2.158 137 E HA -0.147 4.166 4.350 -0.061 0.000 0.191 137 E C 2.001 178.556 176.600 -0.075 0.000 0.982 137 E CA 1.163 57.490 56.400 -0.121 0.000 0.823 137 E CB -0.294 29.358 29.700 -0.080 0.000 0.766 137 E HN 0.694 nan 8.360 nan 0.000 0.468 138 E N 0.315 120.483 120.200 -0.053 0.000 2.299 138 E HA -0.029 4.284 4.350 -0.061 0.000 0.193 138 E C 0.192 176.827 176.600 0.058 0.000 0.998 138 E CA -0.370 56.031 56.400 0.002 0.000 0.851 138 E CB -0.144 29.567 29.700 0.020 0.000 0.795 138 E HN 0.058 nan 8.360 nan 0.000 0.492 139 F N 2.709 122.573 119.950 -0.143 0.000 2.569 139 F HA -0.128 4.362 4.527 -0.061 0.000 0.395 139 F C 1.060 176.933 175.800 0.122 0.000 1.028 139 F CA 0.679 58.651 58.000 -0.047 0.000 1.158 139 F CB 0.429 39.305 39.000 -0.206 0.000 1.023 139 F HN -0.106 nan 8.300 nan 0.000 0.547 140 Q N 2.922 122.608 119.800 -0.190 0.000 2.581 140 Q HA 0.142 4.445 4.340 -0.061 0.000 0.222 140 Q C -0.533 175.143 176.000 -0.539 0.000 0.904 140 Q CA 0.261 55.909 55.803 -0.258 0.000 0.923 140 Q CB 0.610 29.271 28.738 -0.129 0.000 1.117 140 Q HN 0.553 nan 8.270 nan 0.000 0.618 141 D N 0.718 120.881 120.400 -0.395 0.000 2.481 141 D HA 0.420 5.024 4.640 -0.061 0.000 0.244 141 D C -0.891 175.321 176.300 -0.147 0.000 1.057 141 D CA -0.412 53.373 54.000 -0.358 0.000 0.848 141 D CB 3.015 43.628 40.800 -0.312 0.000 1.388 141 D HN -0.186 nan 8.370 nan 0.000 0.475 142 V N 1.929 121.686 119.914 -0.262 0.000 2.555 142 V HA 0.353 4.436 4.120 -0.061 0.000 0.302 142 V C -0.985 174.792 176.094 -0.529 0.000 1.038 142 V CA -0.729 61.495 62.300 -0.128 0.000 0.887 142 V CB 1.097 32.926 31.823 0.011 0.000 0.991 142 V HN 0.401 nan 8.190 nan 0.000 0.434 143 Y N 4.334 124.341 120.300 -0.489 0.000 2.352 143 Y HA 0.680 5.193 4.550 -0.061 0.000 0.339 143 Y C -0.048 175.572 175.900 -0.468 0.000 0.992 143 Y CA -0.715 57.010 58.100 -0.626 0.000 1.100 143 Y CB 1.704 39.420 38.460 -1.240 0.000 1.192 143 Y HN 0.417 nan 8.280 nan 0.000 0.458 144 L N 4.413 125.555 121.223 -0.136 0.000 2.313 144 L HA 0.695 4.998 4.340 -0.061 0.000 0.283 144 L C -0.970 175.896 176.870 -0.006 0.000 1.013 144 L CA -1.078 53.732 54.840 -0.049 0.000 0.816 144 L CB 1.472 43.511 42.059 -0.033 0.000 1.236 144 L HN 0.291 nan 8.230 nan 0.000 0.419 145 V N 4.451 124.384 119.914 0.032 0.000 2.459 145 V HA 0.583 4.666 4.120 -0.061 0.000 0.295 145 V C 0.107 176.224 176.094 0.039 0.000 1.029 145 V CA -0.454 61.858 62.300 0.020 0.000 0.874 145 V CB 1.610 33.458 31.823 0.041 0.000 0.985 145 V HN 0.870 nan 8.190 nan 0.000 0.438 146 M N 1.581 121.193 119.600 0.021 0.000 2.704 146 M HA 0.713 5.157 4.480 -0.061 0.000 0.284 146 M C -0.362 175.954 176.300 0.027 0.000 1.275 146 M CA -0.829 54.489 55.300 0.030 0.000 0.811 146 M CB 1.915 34.526 32.600 0.019 0.000 1.741 146 M HN 0.562 nan 8.290 nan 0.000 0.458 147 E N 1.148 121.366 120.200 0.029 0.000 2.413 147 E HA 0.188 4.502 4.350 -0.061 0.000 0.263 147 E C -1.400 175.214 176.600 0.023 0.000 1.015 147 E CA -0.582 55.836 56.400 0.031 0.000 0.916 147 E CB 0.870 30.586 29.700 0.026 0.000 0.947 147 E HN 0.626 nan 8.360 nan 0.000 0.440 148 L N 5.430 126.671 121.223 0.030 0.000 2.319 148 L HA 0.197 4.500 4.340 -0.061 0.000 0.280 148 L C -0.395 176.486 176.870 0.018 0.000 1.099 148 L CA 0.219 55.073 54.840 0.024 0.000 0.828 148 L CB 0.765 42.846 42.059 0.037 0.000 1.150 148 L HN 0.676 nan 8.230 nan 0.000 0.442 149 M N 2.750 122.354 119.600 0.007 0.000 2.705 149 M HA 0.291 4.734 4.480 -0.061 0.000 0.272 149 M C 0.478 176.780 176.300 0.003 0.000 1.172 149 M CA -0.534 54.767 55.300 0.003 0.000 0.901 149 M CB 0.664 33.259 32.600 -0.009 0.000 1.516 149 M HN 0.479 nan 8.290 nan 0.000 0.530 150 D N 0.060 120.460 120.400 0.000 0.000 2.277 150 D HA 0.353 4.956 4.640 -0.061 0.000 0.209 150 D C 0.045 176.344 176.300 -0.003 0.000 0.970 150 D CA 0.668 54.669 54.000 0.002 0.000 0.874 150 D CB 0.616 41.419 40.800 0.004 0.000 0.982 150 D HN 0.560 nan 8.370 nan 0.000 0.504 151 A N 0.440 123.255 122.820 -0.008 0.000 2.597 151 A HA 0.459 4.742 4.320 -0.061 0.000 0.292 151 A C -0.998 176.574 177.584 -0.019 0.000 1.057 151 A CA -0.860 51.170 52.037 -0.011 0.000 0.674 151 A CB 1.189 20.185 19.000 -0.007 0.000 1.278 151 A HN 0.087 nan 8.150 nan 0.000 0.416 152 N N -0.356 118.332 118.700 -0.020 0.000 2.491 152 N HA 0.468 5.171 4.740 -0.061 0.000 0.279 152 N C 0.239 175.729 175.510 -0.033 0.000 1.236 152 N CA -0.633 52.398 53.050 -0.032 0.000 0.982 152 N CB 0.461 38.929 38.487 -0.033 0.000 1.194 152 N HN 0.517 nan 8.380 nan 0.000 0.582 153 L N -0.087 121.106 121.223 -0.049 0.000 2.418 153 L HA 0.202 4.505 4.340 -0.061 0.000 0.218 153 L C 1.729 178.581 176.870 -0.029 0.000 1.125 153 L CA 0.733 55.543 54.840 -0.050 0.000 0.835 153 L CB -0.486 41.522 42.059 -0.084 0.000 0.953 153 L HN 0.734 nan 8.230 nan 0.000 0.454 154 C N -0.655 118.632 119.300 -0.022 0.000 2.413 154 C HA -0.208 4.215 4.460 -0.061 0.000 0.277 154 C C 2.641 177.642 174.990 0.019 0.000 1.265 154 C CA 1.015 60.038 59.018 0.009 0.000 1.752 154 C CB -0.934 26.817 27.740 0.017 0.000 1.998 154 C HN 0.599 nan 8.230 nan 0.000 0.489 155 Q N -0.060 119.745 119.800 0.008 0.000 2.096 155 Q HA -0.082 4.221 4.340 -0.061 0.000 0.197 155 Q C 2.340 178.349 176.000 0.015 0.000 0.964 155 Q CA 1.168 56.977 55.803 0.010 0.000 0.838 155 Q CB -0.268 28.471 28.738 0.002 0.000 0.906 155 Q HN 0.546 nan 8.270 nan 0.000 0.444 156 V N 1.350 121.270 119.914 0.011 0.000 2.392 156 V HA -0.276 3.807 4.120 -0.061 0.000 0.249 156 V C 2.138 178.260 176.094 0.048 0.000 1.059 156 V CA 1.564 63.876 62.300 0.020 0.000 1.051 156 V CB -0.510 31.315 31.823 0.003 0.000 0.658 156 V HN 0.358 nan 8.190 nan 0.000 0.455 157 I N -0.245 120.355 120.570 0.052 0.000 2.194 157 I HA -0.359 3.774 4.170 -0.061 0.000 0.246 157 I C 2.659 178.900 176.117 0.207 0.000 1.093 157 I CA 1.760 63.117 61.300 0.096 0.000 1.355 157 I CB -0.303 37.735 38.000 0.063 0.000 1.046 157 I HN 0.401 nan 8.210 nan 0.000 0.413 158 Q N -0.095 119.772 119.800 0.111 0.000 2.291 158 Q HA -0.055 4.249 4.340 -0.061 0.000 0.205 158 Q C 0.637 176.614 176.000 -0.038 0.000 0.970 158 Q CA 0.672 56.502 55.803 0.046 0.000 0.876 158 Q CB -0.054 28.687 28.738 0.005 0.000 0.935 158 Q HN 0.511 nan 8.270 nan 0.000 0.455 159 M N 0.756 120.369 119.600 0.023 0.000 2.247 159 M HA 0.127 4.570 4.480 -0.061 0.000 0.326 159 M C -0.129 176.198 176.300 0.045 0.000 1.134 159 M CA -0.035 55.260 55.300 -0.007 0.000 1.136 159 M CB 0.750 33.362 32.600 0.019 0.000 1.454 159 M HN -0.078 nan 8.290 nan 0.000 0.467 160 E N 2.033 122.229 120.200 -0.007 0.000 2.290 160 E HA 0.346 4.659 4.350 -0.061 0.000 0.277 160 E C -1.224 175.414 176.600 0.064 0.000 1.035 160 E CA -0.003 56.435 56.400 0.062 0.000 0.873 160 E CB 0.716 30.423 29.700 0.013 0.000 1.029 160 E HN 0.431 nan 8.360 nan 0.000 0.419 161 L N 3.761 125.029 121.223 0.076 0.000 2.362 161 L HA 0.278 4.581 4.340 -0.061 0.000 0.271 161 L C 0.263 177.155 176.870 0.037 0.000 1.002 161 L CA -1.066 53.811 54.840 0.061 0.000 0.818 161 L CB 1.641 43.743 42.059 0.072 0.000 1.298 161 L HN 0.588 nan 8.230 nan 0.000 0.420 162 D N 0.135 120.568 120.400 0.055 0.000 2.398 162 D HA 0.017 4.621 4.640 -0.061 0.000 0.247 162 D C 0.550 176.920 176.300 0.116 0.000 1.227 162 D CA -0.404 53.630 54.000 0.057 0.000 0.980 162 D CB 0.982 41.851 40.800 0.115 0.000 1.106 162 D HN 0.498 nan 8.370 nan 0.000 0.493 163 H N -0.202 119.017 119.070 0.248 0.000 2.462 163 H HA -0.077 4.447 4.556 -0.053 0.000 0.292 163 H C 1.834 177.300 175.328 0.231 0.000 1.049 163 H CA 1.537 57.756 56.048 0.285 0.000 1.334 163 H CB 0.250 30.191 29.762 0.298 0.000 1.404 163 H HN 0.648 nan 8.280 nan 0.000 0.544 164 E N 0.874 121.299 120.200 0.375 0.000 2.106 164 E HA -0.109 4.204 4.350 -0.061 0.000 0.192 164 E C 2.156 178.966 176.600 0.350 0.000 0.984 164 E CA 0.688 57.340 56.400 0.421 0.000 0.806 164 E CB -0.097 29.823 29.700 0.367 0.000 0.750 164 E HN 0.255 nan 8.360 nan 0.000 0.458 165 R N 0.042 120.677 120.500 0.224 0.000 2.093 165 R HA 0.066 4.370 4.340 -0.061 0.000 0.224 165 R C 2.433 178.813 176.300 0.132 0.000 1.101 165 R CA 1.334 57.524 56.100 0.149 0.000 0.979 165 R CB -0.265 30.100 30.300 0.109 0.000 0.877 165 R HN 0.267 nan 8.270 nan 0.000 0.441 166 M N 0.940 120.644 119.600 0.172 0.000 2.059 166 M HA -0.182 4.262 4.480 -0.061 0.000 0.259 166 M C 2.183 178.599 176.300 0.192 0.000 1.072 166 M CA 2.335 57.746 55.300 0.185 0.000 1.117 166 M CB -0.103 32.654 32.600 0.262 0.000 1.320 166 M HN 0.092 nan 8.290 nan 0.000 0.408 167 S N -0.467 115.334 115.700 0.168 0.000 2.387 167 S HA -0.254 4.179 4.470 -0.061 0.000 0.230 167 S C 1.906 176.556 174.600 0.084 0.000 1.035 167 S CA 1.560 59.775 58.200 0.025 0.000 1.014 167 S CB -1.349 61.633 63.200 -0.363 0.000 0.836 167 S HN 0.723 nan 8.310 nan 0.000 0.466 168 Y N 2.550 122.692 120.300 -0.263 0.000 2.220 168 Y HA 0.125 4.637 4.550 -0.064 0.000 0.291 168 Y C 2.024 177.746 175.900 -0.296 0.000 1.129 168 Y CA 0.767 58.405 58.100 -0.769 0.000 1.161 168 Y CB -0.576 37.129 38.460 -1.260 0.000 0.997 168 Y HN 0.202 nan 8.280 nan 0.000 0.522 169 L N -0.668 120.396 121.223 -0.264 0.000 2.012 169 L HA -0.287 4.016 4.340 -0.061 0.000 0.210 169 L C 2.457 179.218 176.870 -0.182 0.000 1.073 169 L CA 1.545 56.237 54.840 -0.247 0.000 0.748 169 L CB -0.795 41.202 42.059 -0.103 0.000 0.891 169 L HN 0.252 nan 8.230 nan 0.000 0.431 170 L N -1.755 119.436 121.223 -0.054 0.000 2.056 170 L HA -0.244 4.059 4.340 -0.061 0.000 0.207 170 L C 2.643 179.512 176.870 -0.001 0.000 1.078 170 L CA 1.079 55.922 54.840 0.004 0.000 0.749 170 L CB -0.628 41.505 42.059 0.123 0.000 0.901 170 L HN 0.202 nan 8.230 nan 0.000 0.433 171 Y N 1.085 121.329 120.300 -0.094 0.000 2.128 171 Y HA -0.336 4.178 4.550 -0.060 0.000 0.284 171 Y C 2.595 178.407 175.900 -0.147 0.000 1.154 171 Y CA 1.845 59.910 58.100 -0.059 0.000 1.149 171 Y CB -0.303 38.137 38.460 -0.033 0.000 0.976 171 Y HN 0.201 nan 8.280 nan 0.000 0.505 172 Q N -0.558 118.976 119.800 -0.444 0.000 2.083 172 Q HA -0.167 4.136 4.340 -0.061 0.000 0.198 172 Q C 2.395 178.190 176.000 -0.343 0.000 0.969 172 Q CA 1.781 57.292 55.803 -0.486 0.000 0.838 172 Q CB -0.201 28.256 28.738 -0.469 0.000 0.900 172 Q HN 0.543 nan 8.270 nan 0.000 0.436 173 M N 0.289 119.732 119.600 -0.262 0.000 2.106 173 M HA -0.235 4.208 4.480 -0.061 0.000 0.259 173 M C 2.059 178.234 176.300 -0.209 0.000 1.068 173 M CA 1.557 56.735 55.300 -0.205 0.000 1.100 173 M CB -0.313 32.194 32.600 -0.154 0.000 1.351 173 M HN 0.233 nan 8.290 nan 0.000 0.404 174 L N -1.060 120.039 121.223 -0.206 0.000 2.093 174 L HA -0.213 4.091 4.340 -0.061 0.000 0.208 174 L C 2.579 179.298 176.870 -0.252 0.000 1.085 174 L CA 0.866 55.600 54.840 -0.175 0.000 0.755 174 L CB -0.623 41.387 42.059 -0.082 0.000 0.904 174 L HN 0.439 nan 8.230 nan 0.000 0.435 175 C N -0.092 118.978 119.300 -0.383 0.000 2.429 175 C HA -0.106 4.318 4.460 -0.061 0.000 0.277 175 C C 2.873 177.603 174.990 -0.434 0.000 1.262 175 C CA 0.916 59.710 59.018 -0.374 0.000 1.733 175 C CB -1.614 25.906 27.740 -0.367 0.000 2.010 175 C HN 0.699 nan 8.230 nan 0.000 0.483 176 G N 0.371 108.948 108.800 -0.371 0.000 2.403 176 G HA2 -0.099 3.824 3.960 -0.061 0.000 0.216 176 G HA3 -0.099 3.824 3.960 -0.061 0.000 0.216 176 G C 1.464 176.202 174.900 -0.269 0.000 1.154 176 G CA 0.569 45.448 45.100 -0.369 0.000 0.784 176 G HN 0.533 nan 8.290 nan 0.000 0.538 177 I N 0.574 120.982 120.570 -0.271 0.000 2.163 177 I HA -0.187 3.946 4.170 -0.061 0.000 0.243 177 I C 2.644 178.417 176.117 -0.574 0.000 1.085 177 I CA 1.611 62.682 61.300 -0.382 0.000 1.347 177 I CB -0.179 37.634 38.000 -0.311 0.000 1.044 177 I HN 0.145 nan 8.210 nan 0.000 0.408 178 K N 0.434 120.625 120.400 -0.348 0.000 2.020 178 K HA -0.328 3.955 4.320 -0.061 0.000 0.212 178 K C 2.309 178.840 176.600 -0.113 0.000 1.050 178 K CA 2.108 58.288 56.287 -0.179 0.000 0.929 178 K CB -0.297 32.151 32.500 -0.085 0.000 0.714 178 K HN 0.277 nan 8.250 nan 0.000 0.443 179 H N 0.454 119.362 119.070 -0.270 0.000 2.289 179 H HA -0.144 4.375 4.556 -0.062 0.000 0.294 179 H C 1.847 177.119 175.328 -0.093 0.000 1.095 179 H CA 2.430 58.347 56.048 -0.217 0.000 1.256 179 H CB -0.307 29.183 29.762 -0.453 0.000 1.359 179 H HN 0.184 nan 8.280 nan 0.000 0.487 180 L N -0.908 120.253 121.223 -0.103 0.000 2.012 180 L HA -0.245 4.058 4.340 -0.061 0.000 0.210 180 L C 2.468 179.366 176.870 0.047 0.000 1.073 180 L CA 1.931 56.754 54.840 -0.029 0.000 0.748 180 L CB -0.733 41.381 42.059 0.092 0.000 0.891 180 L HN 0.529 nan 8.230 nan 0.000 0.431 181 H N -0.842 118.226 119.070 -0.004 0.000 2.387 181 H HA -0.139 4.379 4.556 -0.062 0.000 0.299 181 H C 2.600 177.918 175.328 -0.017 0.000 1.090 181 H CA 1.067 57.124 56.048 0.015 0.000 1.332 181 H CB 0.079 29.864 29.762 0.039 0.000 1.386 181 H HN 0.422 nan 8.280 nan 0.000 0.516 182 S N 0.908 116.649 115.700 0.069 0.000 2.400 182 S HA -0.141 4.292 4.470 -0.061 0.000 0.232 182 S C 2.013 176.583 174.600 -0.051 0.000 1.025 182 S CA 0.930 59.129 58.200 -0.002 0.000 0.993 182 S CB -0.114 63.074 63.200 -0.019 0.000 0.808 182 S HN 0.416 nan 8.310 nan 0.000 0.478 183 A N -0.109 122.649 122.820 -0.103 0.000 2.423 183 A HA 0.636 4.919 4.320 -0.061 0.000 0.246 183 A C 1.502 179.061 177.584 -0.043 0.000 1.278 183 A CA 0.328 52.302 52.037 -0.105 0.000 0.903 183 A CB -0.907 17.979 19.000 -0.190 0.000 0.997 183 A HN 1.582 nan 8.150 nan 0.000 0.510 184 G N -0.597 108.206 108.800 0.006 0.000 2.143 184 G HA2 -0.217 3.706 3.960 -0.061 0.000 0.249 184 G HA3 -0.217 3.706 3.960 -0.061 0.000 0.249 184 G C -0.010 174.923 174.900 0.054 0.000 0.981 184 G CA 0.337 45.452 45.100 0.026 0.000 0.665 184 G HN 0.488 nan 8.290 nan 0.000 0.528 185 I N 1.358 121.981 120.570 0.088 0.000 2.330 185 I HA 0.450 4.583 4.170 -0.061 0.000 0.289 185 I C 0.455 176.717 176.117 0.241 0.000 1.001 185 I CA -0.827 60.547 61.300 0.123 0.000 1.193 185 I CB 1.246 39.308 38.000 0.103 0.000 1.345 185 I HN -0.019 nan 8.210 nan 0.000 0.461 186 I N 5.856 126.550 120.570 0.207 0.000 2.330 186 I HA 0.161 4.294 4.170 -0.061 0.000 0.289 186 I C 1.218 177.454 176.117 0.198 0.000 1.001 186 I CA -0.511 60.928 61.300 0.232 0.000 1.193 186 I CB 1.172 39.283 38.000 0.185 0.000 1.345 186 I HN 0.706 nan 8.210 nan 0.000 0.461 187 H N 7.554 126.718 119.070 0.157 0.000 2.261 187 H HA -0.029 4.491 4.556 -0.061 0.000 0.301 187 H C 1.082 176.427 175.328 0.028 0.000 1.067 187 H CA 2.072 58.180 56.048 0.101 0.000 1.297 187 H CB 0.436 30.249 29.762 0.086 0.000 1.377 187 H HN 0.617 nan 8.280 nan 0.000 0.492 188 R N -0.809 119.838 120.500 0.246 0.000 3.840 188 R HA -0.164 4.140 4.340 -0.061 0.000 0.464 188 R C -0.521 175.887 176.300 0.180 0.000 0.986 188 R CA 1.140 57.287 56.100 0.079 0.000 1.305 188 R CB -1.356 28.836 30.300 -0.181 0.000 1.950 188 R HN 0.344 nan 8.270 nan 0.000 0.526 189 D N 0.412 121.068 120.400 0.426 0.000 2.992 189 D HA 0.252 4.855 4.640 -0.061 0.000 0.372 189 D C -0.640 175.819 176.300 0.265 0.000 1.374 189 D CA -0.175 54.011 54.000 0.310 0.000 0.769 189 D CB 0.296 41.225 40.800 0.215 0.000 1.215 189 D HN 0.088 nan 8.370 nan 0.000 0.473 190 L N 1.682 122.875 121.223 -0.050 0.000 2.380 190 L HA 0.311 4.614 4.340 -0.061 0.000 0.273 190 L C 0.577 177.340 176.870 -0.178 0.000 1.138 190 L CA 0.317 54.939 54.840 -0.363 0.000 0.832 190 L CB 0.593 42.422 42.059 -0.384 0.000 1.124 190 L HN 0.107 nan 8.230 nan 0.000 0.454 191 K N 2.520 122.763 120.400 -0.262 0.000 2.556 191 K HA 0.448 4.732 4.320 -0.061 0.000 0.274 191 K C -2.755 173.603 176.600 -0.404 0.000 0.966 191 K CA -1.589 54.420 56.287 -0.464 0.000 0.865 191 K CB 1.907 34.279 32.500 -0.214 0.000 1.444 191 K HN -0.020 nan 8.250 nan 0.000 0.433 192 P HA -0.167 nan 4.420 nan 0.000 0.220 192 P C 1.164 178.371 177.300 -0.155 0.000 1.148 192 P CA 1.340 64.275 63.100 -0.274 0.000 0.803 192 P CB 0.093 31.649 31.700 -0.241 0.000 0.782 193 S N -0.881 114.748 115.700 -0.118 0.000 2.402 193 S HA -0.091 4.342 4.470 -0.061 0.000 0.229 193 S C 1.561 176.123 174.600 -0.064 0.000 1.021 193 S CA 0.944 59.109 58.200 -0.058 0.000 0.974 193 S CB -1.155 62.033 63.200 -0.021 0.000 0.800 193 S HN 0.085 nan 8.310 nan 0.000 0.484 194 N N 1.243 119.894 118.700 -0.083 0.000 2.313 194 N HA 0.364 5.067 4.740 -0.061 0.000 0.207 194 N C -0.583 174.865 175.510 -0.104 0.000 1.141 194 N CA 0.199 53.201 53.050 -0.079 0.000 0.830 194 N CB 0.146 38.601 38.487 -0.054 0.000 1.008 194 N HN 0.530 nan 8.380 nan 0.000 0.481 195 I N 0.758 121.260 120.570 -0.112 0.000 2.466 195 I HA 0.305 4.439 4.170 -0.061 0.000 0.289 195 I C -0.181 175.882 176.117 -0.090 0.000 1.026 195 I CA -1.100 60.130 61.300 -0.116 0.000 1.078 195 I CB 2.068 39.982 38.000 -0.143 0.000 1.249 195 I HN -0.276 nan 8.210 nan 0.000 0.429 196 V N 4.426 124.292 119.914 -0.080 0.000 3.046 196 V HA 0.878 4.961 4.120 -0.061 0.000 0.316 196 V C -0.347 175.712 176.094 -0.059 0.000 1.104 196 V CA -0.785 61.479 62.300 -0.060 0.000 1.006 196 V CB 1.867 33.662 31.823 -0.046 0.000 1.058 196 V HN 0.550 nan 8.190 nan 0.000 0.440 197 V N -0.763 119.125 119.914 -0.043 0.000 2.962 197 V HA 0.732 4.816 4.120 -0.061 0.000 0.313 197 V C -0.531 175.551 176.094 -0.019 0.000 1.099 197 V CA -0.870 61.406 62.300 -0.039 0.000 0.971 197 V CB 1.758 33.560 31.823 -0.036 0.000 1.028 197 V HN 1.025 nan 8.190 nan 0.000 0.430 198 K N 1.200 121.593 120.400 -0.012 0.000 2.168 198 K HA 0.554 4.837 4.320 -0.061 0.000 0.239 198 K C 1.150 177.756 176.600 0.010 0.000 0.999 198 K CA -0.236 56.053 56.287 0.003 0.000 0.900 198 K CB 1.702 34.208 32.500 0.009 0.000 1.111 198 K HN 0.759 nan 8.250 nan 0.000 0.452 199 S N 1.405 117.113 115.700 0.014 0.000 2.399 199 S HA -0.154 4.280 4.470 -0.061 0.000 0.231 199 S C 1.053 175.667 174.600 0.023 0.000 1.022 199 S CA 1.775 59.984 58.200 0.016 0.000 0.983 199 S CB -0.306 62.903 63.200 0.014 0.000 0.803 199 S HN 0.745 nan 8.310 nan 0.000 0.480 200 D N -0.019 120.397 120.400 0.027 0.000 2.371 200 D HA 0.015 4.619 4.640 -0.061 0.000 0.234 200 D C 0.800 177.139 176.300 0.065 0.000 1.049 200 D CA 0.221 54.242 54.000 0.035 0.000 0.907 200 D CB -0.909 39.911 40.800 0.034 0.000 0.891 200 D HN 0.332 nan 8.370 nan 0.000 0.531 201 C N 0.161 119.498 119.300 0.062 0.000 4.552 201 C HA -0.176 4.248 4.460 -0.061 0.000 0.268 201 C C 0.673 175.709 174.990 0.076 0.000 1.288 201 C CA 0.920 59.989 59.018 0.085 0.000 1.776 201 C CB -2.910 24.917 27.740 0.146 0.000 1.415 201 C HN 0.683 nan 8.230 nan 0.000 0.729 202 T N -0.284 114.303 114.554 0.055 0.000 2.897 202 T HA 0.536 4.849 4.350 -0.061 0.000 0.294 202 T C -0.486 174.170 174.700 -0.073 0.000 1.004 202 T CA -0.235 61.864 62.100 -0.001 0.000 1.106 202 T CB 2.009 70.898 68.868 0.035 0.000 0.949 202 T HN 1.001 nan 8.240 nan 0.000 0.520 203 L N 1.474 122.616 121.223 -0.135 0.000 2.381 203 L HA 0.755 5.059 4.340 -0.061 0.000 0.268 203 L C -0.945 175.858 176.870 -0.111 0.000 0.997 203 L CA -0.834 53.924 54.840 -0.136 0.000 0.818 203 L CB 1.804 43.739 42.059 -0.205 0.000 1.310 203 L HN 0.774 nan 8.230 nan 0.000 0.416 204 K N 4.876 125.221 120.400 -0.092 0.000 2.469 204 K HA 0.546 4.829 4.320 -0.061 0.000 0.254 204 K C -1.458 175.082 176.600 -0.100 0.000 0.939 204 K CA -0.629 55.609 56.287 -0.082 0.000 0.812 204 K CB 2.674 35.141 32.500 -0.055 0.000 1.301 204 K HN 0.456 nan 8.250 nan 0.000 0.433 205 I N 3.245 123.749 120.570 -0.110 0.000 2.353 205 I HA 0.138 4.271 4.170 -0.061 0.000 0.293 205 I C 0.796 176.817 176.117 -0.161 0.000 0.992 205 I CA -0.297 60.921 61.300 -0.137 0.000 1.268 205 I CB 0.852 38.764 38.000 -0.146 0.000 1.387 205 I HN 0.473 nan 8.210 nan 0.000 0.478 206 L N 4.672 125.795 121.223 -0.166 0.000 2.693 206 L HA 0.213 4.516 4.340 -0.061 0.000 0.235 206 L C 0.072 176.758 176.870 -0.305 0.000 1.127 206 L CA 0.069 54.791 54.840 -0.196 0.000 0.914 206 L CB -0.290 41.699 42.059 -0.116 0.000 1.193 206 L HN 0.698 nan 8.230 nan 0.000 0.502 207 D N -1.719 118.485 120.400 -0.327 0.000 2.614 207 D HA 0.204 4.808 4.640 -0.061 0.000 0.264 207 D C -0.221 175.710 176.300 -0.614 0.000 1.092 207 D CA -0.546 53.209 54.000 -0.409 0.000 1.071 207 D CB 1.258 41.987 40.800 -0.118 0.000 1.443 207 D HN -0.109 nan 8.370 nan 0.000 0.528 208 F N -0.616 119.236 119.950 -0.164 0.000 2.729 208 F HA 0.475 4.965 4.527 -0.062 0.000 0.315 208 F C 1.548 176.947 175.800 -0.670 0.000 1.102 208 F CA 0.289 58.106 58.000 -0.305 0.000 1.204 208 F CB 1.000 39.925 39.000 -0.124 0.000 1.052 208 F HN 0.792 nan 8.300 nan 0.000 0.551 209 G N 1.342 109.671 108.800 -0.786 0.000 2.553 209 G HA2 -0.258 3.665 3.960 -0.061 0.000 0.242 209 G HA3 -0.258 3.665 3.960 -0.061 0.000 0.242 209 G C -0.359 174.421 174.900 -0.199 0.000 1.277 209 G CA -0.709 43.990 45.100 -0.667 0.000 0.910 209 G HN 0.108 nan 8.290 nan 0.000 0.576 210 L N 0.840 122.000 121.223 -0.105 0.000 2.464 210 L HA 0.554 4.857 4.340 -0.061 0.000 0.264 210 L C 1.511 178.377 176.870 -0.007 0.000 1.199 210 L CA -0.103 54.715 54.840 -0.037 0.000 0.818 210 L CB 0.571 42.612 42.059 -0.029 0.000 1.102 210 L HN 1.142 nan 8.230 nan 0.000 0.473 211 A N 2.573 125.405 122.820 0.020 0.000 2.710 211 A HA 0.434 4.717 4.320 -0.061 0.000 0.253 211 A C 0.325 177.954 177.584 0.076 0.000 1.658 211 A CA -0.379 51.688 52.037 0.051 0.000 0.851 211 A CB 0.246 19.284 19.000 0.064 0.000 1.658 211 A HN 0.746 nan 8.150 nan 0.000 0.585 212 R N -0.135 120.418 120.500 0.089 0.000 3.171 212 R HA 0.395 4.699 4.340 -0.061 0.000 0.241 212 R C -0.565 175.781 176.300 0.077 0.000 1.421 212 R CA 0.222 56.382 56.100 0.101 0.000 1.444 212 R CB 0.159 30.520 30.300 0.101 0.000 1.247 212 R HN 0.733 nan 8.270 nan 0.000 0.636 225 V N 3.616 123.477 119.914 -0.089 0.000 2.583 225 V HA 0.553 4.637 4.120 -0.061 0.000 0.287 225 V C 0.873 176.875 176.094 -0.153 0.000 1.051 225 V CA 0.813 63.056 62.300 -0.096 0.000 1.010 225 V CB 1.915 33.682 31.823 -0.093 0.000 0.988 225 V HN 1.146 nan 8.190 nan 0.000 0.478 226 T N 6.340 120.813 114.554 -0.135 0.000 2.728 226 T HA 0.370 4.683 4.350 -0.061 0.000 0.296 226 T C 0.750 175.313 174.700 -0.229 0.000 0.940 226 T CA -0.326 61.608 62.100 -0.277 0.000 1.013 226 T CB 0.252 69.067 68.868 -0.089 0.000 0.912 226 T HN 0.790 nan 8.240 nan 0.000 0.484 227 R N 2.956 123.195 120.500 -0.435 0.000 2.397 227 R HA 0.139 4.442 4.340 -0.061 0.000 0.241 227 R C 0.808 177.130 176.300 0.036 0.000 0.914 227 R CA 0.030 56.060 56.100 -0.116 0.000 1.071 227 R CB 0.173 30.403 30.300 -0.117 0.000 1.116 227 R HN 0.650 nan 8.270 nan 0.000 0.524 228 Y N -0.684 119.674 120.300 0.096 0.000 2.384 228 Y HA -0.180 4.333 4.550 -0.062 0.000 0.289 228 Y C 0.964 176.792 175.900 -0.120 0.000 1.152 228 Y CA 0.657 58.709 58.100 -0.080 0.000 1.258 228 Y CB -0.439 37.782 38.460 -0.399 0.000 0.979 228 Y HN 0.091 nan 8.280 nan 0.000 0.549 229 Y N -0.745 119.800 120.300 0.409 0.000 2.507 229 Y HA 0.270 4.783 4.550 -0.062 0.000 0.254 229 Y C 0.605 176.772 175.900 0.444 0.000 1.171 229 Y CA -0.948 57.391 58.100 0.398 0.000 1.238 229 Y CB 0.045 38.649 38.460 0.240 0.000 1.148 229 Y HN -0.192 nan 8.280 nan 0.000 0.525 230 R N 1.134 121.902 120.500 0.447 0.000 2.390 230 R HA 0.553 4.857 4.340 -0.061 0.000 0.291 230 R C 0.294 176.657 176.300 0.105 0.000 1.070 230 R CA -0.377 55.893 56.100 0.283 0.000 1.014 230 R CB 0.774 31.200 30.300 0.210 0.000 1.007 230 R HN 0.150 nan 8.270 nan 0.000 0.466 231 A N 4.652 127.429 122.820 -0.071 0.000 2.425 231 A HA 0.164 4.447 4.320 -0.061 0.000 0.242 231 A C -1.500 175.756 177.584 -0.546 0.000 1.077 231 A CA -1.236 50.452 52.037 -0.582 0.000 0.781 231 A CB 0.015 18.871 19.000 -0.240 0.000 1.020 231 A HN 0.531 nan 8.150 nan 0.000 0.494 232 P HA -0.262 nan 4.420 nan 0.000 0.217 232 P C 1.366 178.529 177.300 -0.229 0.000 1.151 232 P CA 1.876 64.757 63.100 -0.366 0.000 0.849 232 P CB 0.081 31.622 31.700 -0.265 0.000 0.787 233 E N -0.453 119.648 120.200 -0.165 0.000 2.153 233 E HA -0.114 4.200 4.350 -0.061 0.000 0.194 233 E C 1.862 178.395 176.600 -0.110 0.000 0.988 233 E CA 1.346 57.697 56.400 -0.080 0.000 0.811 233 E CB -1.400 28.320 29.700 0.032 0.000 0.746 233 E HN 0.120 nan 8.360 nan 0.000 0.466 234 V N 1.887 121.704 119.914 -0.161 0.000 2.323 234 V HA -0.194 3.889 4.120 -0.061 0.000 0.244 234 V C 2.655 178.554 176.094 -0.325 0.000 1.041 234 V CA 1.471 63.666 62.300 -0.175 0.000 1.025 234 V CB -0.467 31.280 31.823 -0.127 0.000 0.656 234 V HN 0.168 nan 8.190 nan 0.000 0.451 235 I N -0.177 120.107 120.570 -0.475 0.000 2.264 235 I HA -0.227 3.906 4.170 -0.061 0.000 0.248 235 I C 1.769 177.513 176.117 -0.622 0.000 1.111 235 I CA 1.709 62.476 61.300 -0.888 0.000 1.382 235 I CB -0.137 37.506 38.000 -0.595 0.000 1.060 235 I HN 0.265 nan 8.210 nan 0.000 0.418 236 L N 0.167 121.149 121.223 -0.402 0.000 2.700 236 L HA 0.331 4.634 4.340 -0.061 0.000 0.234 236 L C 1.254 177.994 176.870 -0.217 0.000 1.156 236 L CA 0.124 54.768 54.840 -0.328 0.000 0.946 236 L CB -0.012 41.815 42.059 -0.386 0.000 1.216 236 L HN 0.383 nan 8.230 nan 0.000 0.493 237 G N 0.546 109.247 108.800 -0.166 0.000 2.221 237 G HA2 -0.328 3.595 3.960 -0.061 0.000 0.265 237 G HA3 -0.328 3.595 3.960 -0.061 0.000 0.265 237 G C 0.745 175.601 174.900 -0.074 0.000 1.041 237 G CA 0.563 45.608 45.100 -0.092 0.000 0.807 237 G HN 0.370 nan 8.290 nan 0.000 0.502 238 M N -0.086 119.472 119.600 -0.070 0.000 2.447 238 M HA 0.287 4.730 4.480 -0.061 0.000 0.264 238 M C 1.529 177.800 176.300 -0.048 0.000 1.095 238 M CA 1.333 56.583 55.300 -0.083 0.000 1.125 238 M CB 0.098 32.634 32.600 -0.108 0.000 1.389 238 M HN 1.466 nan 8.290 nan 0.000 0.459 239 G N 1.087 109.894 108.800 0.012 0.000 2.777 239 G HA2 -0.172 3.752 3.960 -0.061 0.000 0.686 239 G HA3 -0.172 3.752 3.960 -0.061 0.000 0.686 239 G C -1.232 173.696 174.900 0.045 0.000 1.177 239 G CA -0.505 44.566 45.100 -0.048 0.000 0.775 239 G HN 0.530 nan 8.290 nan 0.000 0.613 240 Y N -1.211 119.072 120.300 -0.028 0.000 2.670 240 Y HA 0.859 5.372 4.550 -0.062 0.000 0.334 240 Y C -0.151 175.739 175.900 -0.018 0.000 1.185 240 Y CA -0.776 57.315 58.100 -0.016 0.000 1.053 240 Y CB 0.974 39.428 38.460 -0.010 0.000 1.298 240 Y HN 1.007 nan 8.280 nan 0.000 0.459 241 K N -0.520 119.996 120.400 0.193 0.000 2.047 241 K HA 0.581 4.864 4.320 -0.061 0.000 0.244 241 K C -0.277 176.394 176.600 0.119 0.000 1.048 241 K CA -0.706 55.634 56.287 0.088 0.000 0.871 241 K CB 1.277 33.789 32.500 0.021 0.000 1.445 241 K HN 0.494 nan 8.250 nan 0.000 0.514 242 E N 0.940 121.110 120.200 -0.050 0.000 2.110 242 E HA -0.190 4.123 4.350 -0.061 0.000 0.193 242 E C 1.370 177.951 176.600 -0.031 0.000 0.988 242 E CA 1.887 58.111 56.400 -0.293 0.000 0.804 242 E CB -0.337 29.125 29.700 -0.396 0.000 0.745 242 E HN 0.659 nan 8.360 nan 0.000 0.458 243 N N 0.552 119.299 118.700 0.079 0.000 2.571 243 N HA -0.092 4.612 4.740 -0.061 0.000 0.189 243 N C 1.518 177.136 175.510 0.180 0.000 1.154 243 N CA 0.363 53.504 53.050 0.151 0.000 0.907 243 N CB -0.290 38.281 38.487 0.140 0.000 0.977 243 N HN 0.083 nan 8.380 nan 0.000 0.449 244 V N 1.165 121.176 119.914 0.162 0.000 2.317 244 V HA -0.276 3.808 4.120 -0.061 0.000 0.251 244 V C 1.208 177.423 176.094 0.202 0.000 1.065 244 V CA 2.359 64.749 62.300 0.151 0.000 1.049 244 V CB -0.401 31.457 31.823 0.057 0.000 0.651 244 V HN 0.274 nan 8.190 nan 0.000 0.450 245 D N -0.596 119.930 120.400 0.211 0.000 2.317 245 D HA -0.030 4.574 4.640 -0.061 0.000 0.211 245 D C 2.036 178.456 176.300 0.200 0.000 0.966 245 D CA 0.574 54.701 54.000 0.211 0.000 0.876 245 D CB -0.030 40.909 40.800 0.231 0.000 0.927 245 D HN 0.376 nan 8.370 nan 0.000 0.519 246 I N 0.785 121.483 120.570 0.214 0.000 2.361 246 I HA -0.216 3.917 4.170 -0.061 0.000 0.251 246 I C 2.259 178.496 176.117 0.201 0.000 1.133 246 I CA 0.745 62.148 61.300 0.172 0.000 1.413 246 I CB -0.914 37.184 38.000 0.164 0.000 1.073 246 I HN 0.295 nan 8.210 nan 0.000 0.424 247 W N 1.849 123.210 121.300 0.103 0.000 2.381 247 W HA -0.189 4.435 4.660 -0.060 0.000 0.301 247 W C 2.374 178.992 176.519 0.164 0.000 1.205 247 W CA 1.596 59.015 57.345 0.123 0.000 1.285 247 W CB -0.303 29.224 29.460 0.111 0.000 1.133 247 W HN 0.083 nan 8.180 nan 0.000 0.521 248 S N 1.056 116.966 115.700 0.350 0.000 2.368 248 S HA -0.174 4.260 4.470 -0.061 0.000 0.224 248 S C 1.884 176.553 174.600 0.115 0.000 1.029 248 S CA 1.624 59.988 58.200 0.274 0.000 0.988 248 S CB -0.769 62.572 63.200 0.236 0.000 0.838 248 S HN 0.125 nan 8.310 nan 0.000 0.462 249 V N 1.892 121.842 119.914 0.060 0.000 2.392 249 V HA -0.174 3.909 4.120 -0.061 0.000 0.249 249 V C 2.577 178.656 176.094 -0.026 0.000 1.059 249 V CA 1.940 64.241 62.300 0.002 0.000 1.051 249 V CB -1.505 30.319 31.823 0.002 0.000 0.658 249 V HN 0.600 nan 8.190 nan 0.000 0.455 250 G N -1.365 107.395 108.800 -0.066 0.000 2.403 250 G HA2 -0.215 3.708 3.960 -0.061 0.000 0.216 250 G HA3 -0.215 3.708 3.960 -0.061 0.000 0.216 250 G C 1.680 176.499 174.900 -0.136 0.000 1.154 250 G CA 1.129 46.145 45.100 -0.142 0.000 0.784 250 G HN 0.547 nan 8.290 nan 0.000 0.538 251 C N 0.354 119.592 119.300 -0.103 0.000 2.425 251 C HA 0.091 4.514 4.460 -0.061 0.000 0.277 251 C C 2.790 177.865 174.990 0.142 0.000 1.280 251 C CA 0.280 59.319 59.018 0.034 0.000 1.744 251 C CB -0.905 26.976 27.740 0.234 0.000 1.989 251 C HN 0.457 nan 8.230 nan 0.000 0.491 252 I N 0.219 120.878 120.570 0.148 0.000 2.193 252 I HA -0.240 3.893 4.170 -0.061 0.000 0.240 252 I C 2.685 178.804 176.117 0.003 0.000 1.084 252 I CA 1.557 62.905 61.300 0.080 0.000 1.365 252 I CB -0.484 37.496 38.000 -0.032 0.000 1.064 252 I HN 0.312 nan 8.210 nan 0.000 0.410 253 M N 0.782 120.360 119.600 -0.036 0.000 2.106 253 M HA -0.190 4.253 4.480 -0.061 0.000 0.259 253 M C 2.129 178.352 176.300 -0.128 0.000 1.068 253 M CA 2.366 57.621 55.300 -0.075 0.000 1.100 253 M CB -0.458 32.077 32.600 -0.107 0.000 1.351 253 M HN 0.311 nan 8.290 nan 0.000 0.404 254 G N -0.481 108.236 108.800 -0.138 0.000 2.408 254 G HA2 -0.245 3.678 3.960 -0.061 0.000 0.217 254 G HA3 -0.245 3.678 3.960 -0.061 0.000 0.217 254 G C 1.268 176.177 174.900 0.016 0.000 1.150 254 G CA 0.934 45.984 45.100 -0.083 0.000 0.776 254 G HN 0.694 nan 8.290 nan 0.000 0.542 255 E N -0.045 120.137 120.200 -0.030 0.000 2.150 255 E HA -0.070 4.243 4.350 -0.061 0.000 0.193 255 E C 2.366 178.874 176.600 -0.153 0.000 0.985 255 E CA 0.492 56.858 56.400 -0.058 0.000 0.814 255 E CB -0.234 29.481 29.700 0.024 0.000 0.752 255 E HN 0.453 nan 8.360 nan 0.000 0.466 256 M N 0.322 119.835 119.600 -0.145 0.000 2.213 256 M HA -0.144 4.299 4.480 -0.061 0.000 0.263 256 M C 2.125 178.135 176.300 -0.484 0.000 1.062 256 M CA 1.031 56.199 55.300 -0.220 0.000 1.105 256 M CB 0.097 32.642 32.600 -0.090 0.000 1.385 256 M HN 0.069 nan 8.290 nan 0.000 0.417 257 V N -0.304 119.382 119.914 -0.381 0.000 2.300 257 V HA -0.166 3.918 4.120 -0.061 0.000 0.241 257 V C 2.268 178.072 176.094 -0.483 0.000 1.034 257 V CA 1.707 63.742 62.300 -0.442 0.000 1.021 257 V CB -0.666 30.969 31.823 -0.314 0.000 0.662 257 V HN 0.445 nan 8.190 nan 0.000 0.458 258 R N -1.455 118.885 120.500 -0.267 0.000 2.240 258 R HA -0.076 4.227 4.340 -0.061 0.000 0.203 258 R C 0.953 177.183 176.300 -0.117 0.000 1.011 258 R CA 0.549 56.545 56.100 -0.173 0.000 1.007 258 R CB -0.069 30.146 30.300 -0.142 0.000 0.911 258 R HN 0.695 nan 8.270 nan 0.000 0.468 259 H N -1.158 117.873 119.070 -0.064 0.000 3.179 259 H HA -0.167 4.352 4.556 -0.061 0.000 0.250 259 H C -0.776 174.516 175.328 -0.060 0.000 1.142 259 H CA 1.419 57.435 56.048 -0.054 0.000 1.165 259 H CB -1.255 28.475 29.762 -0.054 0.000 1.253 259 H HN 0.320 nan 8.280 nan 0.000 0.325 260 K N 0.264 120.648 120.400 -0.027 0.000 2.426 260 K HA 0.474 4.758 4.320 -0.061 0.000 0.251 260 K C 0.278 176.796 176.600 -0.137 0.000 0.941 260 K CA -1.031 55.211 56.287 -0.075 0.000 0.808 260 K CB 2.418 34.856 32.500 -0.103 0.000 1.265 260 K HN -0.096 nan 8.250 nan 0.000 0.432 261 I N 3.326 123.795 120.570 -0.169 0.000 2.752 261 I HA -0.173 3.960 4.170 -0.061 0.000 0.289 261 I C 1.647 177.545 176.117 -0.365 0.000 1.197 261 I CA 0.323 61.467 61.300 -0.261 0.000 1.432 261 I CB 0.261 38.017 38.000 -0.406 0.000 1.359 261 I HN 0.504 nan 8.210 nan 0.000 0.571 262 L N 6.026 126.965 121.223 -0.474 0.000 2.109 262 L HA -0.042 4.261 4.340 -0.061 0.000 0.207 262 L C 0.283 176.612 176.870 -0.901 0.000 1.086 262 L CA 1.283 55.624 54.840 -0.831 0.000 0.760 262 L CB -0.225 41.070 42.059 -1.273 0.000 0.910 262 L HN 0.496 nan 8.230 nan 0.000 0.437 263 F N -0.006 119.860 119.950 -0.140 0.000 2.584 263 F HA 0.385 4.875 4.527 -0.063 0.000 0.328 263 F C -2.318 173.442 175.800 -0.068 0.000 1.407 263 F CA -2.883 55.089 58.000 -0.047 0.000 1.145 263 F CB -0.102 38.963 39.000 0.109 0.000 1.440 263 F HN -0.161 nan 8.300 nan 0.000 0.580 264 P HA 0.660 nan 4.420 nan 0.000 0.277 264 P C 0.139 177.485 177.300 0.076 0.000 1.271 264 P CA -0.180 62.739 63.100 -0.302 0.000 0.795 264 P CB 1.916 33.325 31.700 -0.485 0.000 1.101 265 G N -0.835 108.090 108.800 0.209 0.000 2.347 265 G HA2 0.084 4.007 3.960 -0.061 0.000 0.303 265 G HA3 0.084 4.007 3.960 -0.061 0.000 0.303 265 G C 0.171 175.215 174.900 0.241 0.000 1.481 265 G CA -0.696 44.528 45.100 0.206 0.000 0.914 265 G HN 0.293 nan 8.290 nan 0.000 0.638 266 R N -0.336 120.250 120.500 0.143 0.000 2.090 266 R HA 0.138 4.441 4.340 -0.061 0.000 0.228 266 R C 0.618 176.947 176.300 0.048 0.000 1.110 266 R CA 2.047 58.202 56.100 0.093 0.000 0.973 266 R CB -0.036 30.301 30.300 0.061 0.000 0.869 266 R HN 0.754 nan 8.270 nan 0.000 0.440 267 D N -3.619 116.821 120.400 0.066 0.000 2.664 267 D HA 0.023 4.626 4.640 -0.061 0.000 0.292 267 D C 0.052 176.434 176.300 0.137 0.000 1.214 267 D CA -0.763 53.239 54.000 0.004 0.000 0.932 267 D CB -0.172 40.637 40.800 0.016 0.000 1.420 267 D HN -0.278 nan 8.370 nan 0.000 0.471 268 Y N 0.205 120.560 120.300 0.092 0.000 2.224 268 Y HA -0.069 4.444 4.550 -0.061 0.000 0.289 268 Y C 2.250 178.281 175.900 0.218 0.000 1.146 268 Y CA 0.440 58.620 58.100 0.133 0.000 1.182 268 Y CB -0.551 37.948 38.460 0.064 0.000 0.983 268 Y HN 0.322 nan 8.280 nan 0.000 0.524 269 I N -0.046 120.728 120.570 0.339 0.000 2.087 269 I HA -0.386 3.748 4.170 -0.061 0.000 0.240 269 I C 2.302 178.637 176.117 0.363 0.000 1.054 269 I CA 2.121 63.633 61.300 0.353 0.000 1.311 269 I CB -1.017 37.108 38.000 0.210 0.000 1.024 269 I HN 0.219 nan 8.210 nan 0.000 0.402 270 D N 0.339 120.898 120.400 0.265 0.000 2.084 270 D HA -0.214 4.389 4.640 -0.061 0.000 0.194 270 D C 2.219 178.659 176.300 0.233 0.000 0.990 270 D CA 1.346 55.472 54.000 0.211 0.000 0.826 270 D CB -0.083 40.819 40.800 0.170 0.000 0.971 270 D HN 0.358 nan 8.370 nan 0.000 0.453 271 Q N -0.474 119.508 119.800 0.302 0.000 2.061 271 Q HA -0.171 4.132 4.340 -0.061 0.000 0.204 271 Q C 2.214 178.396 176.000 0.302 0.000 0.984 271 Q CA 1.284 57.288 55.803 0.334 0.000 0.846 271 Q CB -0.348 28.650 28.738 0.433 0.000 0.902 271 Q HN 0.507 nan 8.270 nan 0.000 0.421 272 W N 0.986 122.371 121.300 0.142 0.000 2.342 272 W HA -0.226 4.397 4.660 -0.061 0.000 0.297 272 W C 1.256 177.805 176.519 0.050 0.000 1.213 272 W CA 1.271 58.658 57.345 0.070 0.000 1.251 272 W CB -0.100 29.436 29.460 0.127 0.000 1.136 272 W HN 0.274 nan 8.180 nan 0.000 0.526 273 N N 0.576 119.300 118.700 0.040 0.000 2.216 273 N HA -0.134 4.569 4.740 -0.061 0.000 0.183 273 N C 1.620 177.024 175.510 -0.177 0.000 1.017 273 N CA 1.326 54.318 53.050 -0.097 0.000 0.861 273 N CB -0.569 37.955 38.487 0.062 0.000 0.986 273 N HN 0.249 nan 8.380 nan 0.000 0.428 274 K N 0.590 120.960 120.400 -0.049 0.000 2.209 274 K HA -0.016 4.267 4.320 -0.061 0.000 0.204 274 K C 1.875 178.486 176.600 0.019 0.000 1.048 274 K CA 0.630 56.911 56.287 -0.010 0.000 0.940 274 K CB -0.045 32.518 32.500 0.104 0.000 0.729 274 K HN 0.026 nan 8.250 nan 0.000 0.451 275 V N 2.143 121.971 119.914 -0.143 0.000 2.346 275 V HA -0.191 3.892 4.120 -0.061 0.000 0.244 275 V C 2.247 178.078 176.094 -0.437 0.000 1.037 275 V CA 1.579 63.663 62.300 -0.361 0.000 1.029 275 V CB -0.437 30.993 31.823 -0.655 0.000 0.663 275 V HN 0.310 nan 8.190 nan 0.000 0.454 276 I N 0.372 120.533 120.570 -0.682 0.000 2.617 276 I HA -0.094 4.040 4.170 -0.061 0.000 0.256 276 I C 2.162 178.089 176.117 -0.318 0.000 1.167 276 I CA 1.622 62.593 61.300 -0.548 0.000 1.469 276 I CB -0.612 37.005 38.000 -0.638 0.000 1.098 276 I HN 0.501 nan 8.210 nan 0.000 0.436 277 E N 1.048 120.950 120.200 -0.496 0.000 2.489 277 E HA -0.054 4.259 4.350 -0.061 0.000 0.193 277 E C 1.708 178.034 176.600 -0.456 0.000 1.057 277 E CA 0.168 56.059 56.400 -0.848 0.000 0.866 277 E CB 0.024 28.814 29.700 -1.517 0.000 0.916 277 E HN 0.663 nan 8.360 nan 0.000 0.500 278 Q N -0.044 119.607 119.800 -0.248 0.000 2.442 278 Q HA 0.251 4.554 4.340 -0.061 0.000 0.228 278 Q C 1.783 177.701 176.000 -0.137 0.000 0.902 278 Q CA 0.278 55.979 55.803 -0.169 0.000 0.933 278 Q CB 0.599 29.287 28.738 -0.082 0.000 1.071 278 Q HN 0.309 nan 8.270 nan 0.000 0.562 279 L N -0.596 120.578 121.223 -0.082 0.000 2.664 279 L HA 0.340 4.643 4.340 -0.061 0.000 0.233 279 L C 0.456 177.315 176.870 -0.018 0.000 1.113 279 L CA 0.082 54.908 54.840 -0.024 0.000 0.896 279 L CB 0.770 42.864 42.059 0.058 0.000 1.163 279 L HN 0.225 nan 8.230 nan 0.000 0.497 280 G N 0.650 109.423 108.800 -0.045 0.000 2.722 280 G HA2 -0.204 3.719 3.960 -0.061 0.000 0.686 280 G HA3 -0.204 3.719 3.960 -0.061 0.000 0.686 280 G C -0.142 174.732 174.900 -0.043 0.000 1.282 280 G CA -0.650 44.451 45.100 0.002 0.000 0.817 280 G HN -0.030 nan 8.290 nan 0.000 0.605 281 T N 4.626 119.185 114.554 0.009 0.000 2.939 281 T HA 0.374 4.688 4.350 -0.061 0.000 0.312 281 T C -0.746 173.963 174.700 0.016 0.000 1.064 281 T CA 0.861 62.973 62.100 0.021 0.000 1.136 281 T CB 0.877 69.780 68.868 0.059 0.000 1.035 281 T HN 0.711 nan 8.240 nan 0.000 0.538 282 P HA 0.572 nan 4.420 nan 0.000 0.332 282 P C -0.654 176.712 177.300 0.110 0.000 1.298 282 P CA -0.569 62.533 63.100 0.004 0.000 0.755 282 P CB 0.644 32.234 31.700 -0.182 0.000 1.465 283 C N -6.554 112.835 119.300 0.149 0.000 3.340 283 C HA 0.524 4.947 4.460 -0.061 0.000 0.333 283 C C -1.792 173.313 174.990 0.193 0.000 1.464 283 C CA -1.891 57.220 59.018 0.155 0.000 1.337 283 C CB 0.397 28.195 27.740 0.096 0.000 1.740 283 C HN 0.322 nan 8.230 nan 0.000 0.450 284 P HA -0.303 nan 4.420 nan 0.000 0.228 284 P C 1.216 178.569 177.300 0.088 0.000 0.798 284 P CA 2.653 65.805 63.100 0.088 0.000 1.070 284 P CB -0.089 31.650 31.700 0.065 0.000 0.714 285 E N -2.671 117.589 120.200 0.100 0.000 2.153 285 E HA -0.182 4.131 4.350 -0.061 0.000 0.194 285 E C 1.867 178.533 176.600 0.110 0.000 0.988 285 E CA 0.735 57.187 56.400 0.087 0.000 0.811 285 E CB -0.518 29.233 29.700 0.085 0.000 0.746 285 E HN 0.211 nan 8.360 nan 0.000 0.466 286 F N 1.145 121.106 119.950 0.019 0.000 2.031 286 F HA -0.258 4.233 4.527 -0.060 0.000 0.295 286 F C 2.042 177.842 175.800 -0.000 0.000 1.133 286 F CA 1.391 59.401 58.000 0.016 0.000 1.188 286 F CB -0.247 38.775 39.000 0.038 0.000 0.974 286 F HN -0.044 nan 8.300 nan 0.000 0.473 287 M N 1.129 120.693 119.600 -0.060 0.000 2.108 287 M HA -0.263 4.180 4.480 -0.061 0.000 0.257 287 M C 1.747 177.927 176.300 -0.199 0.000 1.071 287 M CA 2.011 57.208 55.300 -0.173 0.000 1.093 287 M CB -1.786 30.808 32.600 -0.010 0.000 1.345 287 M HN 0.279 nan 8.290 nan 0.000 0.403 288 K N -0.035 120.295 120.400 -0.118 0.000 2.551 288 K HA -0.011 4.273 4.320 -0.061 0.000 0.192 288 K C 1.082 177.607 176.600 -0.125 0.000 1.027 288 K CA 0.597 56.825 56.287 -0.099 0.000 1.059 288 K CB -0.226 32.244 32.500 -0.049 0.000 0.831 288 K HN 0.355 nan 8.250 nan 0.000 0.508 289 K N 0.795 121.075 120.400 -0.200 0.000 2.358 289 K HA 0.220 4.504 4.320 -0.061 0.000 0.200 289 K C -0.091 176.355 176.600 -0.256 0.000 1.030 289 K CA -0.171 55.996 56.287 -0.199 0.000 1.097 289 K CB 0.369 32.756 32.500 -0.188 0.000 0.862 289 K HN 0.081 nan 8.250 nan 0.000 0.534 290 L N 1.845 122.891 121.223 -0.295 0.000 2.399 290 L HA 0.170 4.473 4.340 -0.061 0.000 0.266 290 L C 0.504 177.276 176.870 -0.164 0.000 1.114 290 L CA -0.774 53.906 54.840 -0.268 0.000 0.804 290 L CB 0.849 42.729 42.059 -0.299 0.000 1.146 290 L HN 0.058 nan 8.230 nan 0.000 0.451 291 Q N 2.938 122.658 119.800 -0.134 0.000 2.327 291 Q HA 0.142 4.445 4.340 -0.061 0.000 0.254 291 Q C -1.535 174.419 176.000 -0.077 0.000 0.952 291 Q CA -1.723 54.025 55.803 -0.092 0.000 0.884 291 Q CB 1.117 29.809 28.738 -0.077 0.000 1.224 291 Q HN 0.335 nan 8.270 nan 0.000 0.422 292 P HA -0.213 nan 4.420 nan 0.000 0.217 292 P C 1.208 178.491 177.300 -0.028 0.000 1.148 292 P CA 1.768 64.843 63.100 -0.042 0.000 0.834 292 P CB 0.183 31.864 31.700 -0.032 0.000 0.783 293 T N -2.028 112.510 114.554 -0.027 0.000 2.937 293 T HA -0.008 4.305 4.350 -0.061 0.000 0.260 293 T C 1.808 176.514 174.700 0.009 0.000 1.051 293 T CA 0.924 63.018 62.100 -0.010 0.000 1.141 293 T CB -0.790 68.065 68.868 -0.021 0.000 0.879 293 T HN -0.159 nan 8.240 nan 0.000 0.459 294 V N 1.593 121.496 119.914 -0.017 0.000 2.323 294 V HA 0.020 4.104 4.120 -0.061 0.000 0.244 294 V C 2.837 178.920 176.094 -0.019 0.000 1.041 294 V CA 1.965 64.267 62.300 0.003 0.000 1.025 294 V CB -0.805 30.969 31.823 -0.082 0.000 0.656 294 V HN 0.461 nan 8.190 nan 0.000 0.451 295 R N 1.105 121.564 120.500 -0.068 0.000 2.096 295 R HA -0.297 4.006 4.340 -0.061 0.000 0.240 295 R C 2.222 178.506 176.300 -0.027 0.000 1.139 295 R CA 2.547 58.603 56.100 -0.073 0.000 0.952 295 R CB -0.526 29.727 30.300 -0.078 0.000 0.854 295 R HN 0.709 nan 8.270 nan 0.000 0.436 296 N N -0.285 118.416 118.700 0.002 0.000 2.025 296 N HA -0.299 4.404 4.740 -0.061 0.000 0.194 296 N C 1.858 177.408 175.510 0.067 0.000 1.044 296 N CA 2.049 55.116 53.050 0.029 0.000 0.851 296 N CB -0.694 37.810 38.487 0.029 0.000 1.036 296 N HN 0.412 nan 8.380 nan 0.000 0.422 297 Y N 0.571 120.854 120.300 -0.029 0.000 2.151 297 Y HA -0.171 4.342 4.550 -0.061 0.000 0.284 297 Y C 2.029 177.935 175.900 0.010 0.000 1.166 297 Y CA 1.924 60.016 58.100 -0.014 0.000 1.163 297 Y CB -0.656 37.779 38.460 -0.041 0.000 0.974 297 Y HN 0.043 nan 8.280 nan 0.000 0.511 298 V N 1.211 120.941 119.914 -0.307 0.000 2.307 298 V HA -0.244 3.839 4.120 -0.061 0.000 0.245 298 V C 2.351 178.399 176.094 -0.076 0.000 1.045 298 V CA 2.256 64.368 62.300 -0.313 0.000 1.024 298 V CB -0.630 31.057 31.823 -0.227 0.000 0.651 298 V HN 0.427 nan 8.190 nan 0.000 0.449 299 E N 0.692 120.873 120.200 -0.032 0.000 2.204 299 E HA -0.148 4.165 4.350 -0.061 0.000 0.195 299 E C 1.066 177.673 176.600 0.010 0.000 0.990 299 E CA 0.957 57.364 56.400 0.011 0.000 0.821 299 E CB -0.269 29.438 29.700 0.011 0.000 0.750 299 E HN 0.623 nan 8.360 nan 0.000 0.477 300 N N 1.184 119.884 118.700 -0.001 0.000 2.279 300 N HA 0.038 4.742 4.740 -0.061 0.000 0.226 300 N C 0.078 175.595 175.510 0.012 0.000 1.126 300 N CA -0.034 53.025 53.050 0.015 0.000 0.846 300 N CB 0.377 38.886 38.487 0.037 0.000 1.050 300 N HN -0.093 nan 8.380 nan 0.000 0.502 301 R N 2.222 122.714 120.500 -0.013 0.000 2.490 301 R HA 0.263 4.566 4.340 -0.061 0.000 0.280 301 R C -2.193 174.130 176.300 0.038 0.000 1.077 301 R CA -1.558 54.549 56.100 0.012 0.000 1.065 301 R CB 0.095 30.410 30.300 0.025 0.000 1.003 301 R HN 0.034 nan 8.270 nan 0.000 0.470 302 P HA 0.033 nan 4.420 nan 0.000 0.266 302 P C -0.984 176.290 177.300 -0.045 0.000 1.215 302 P CA 0.310 63.409 63.100 -0.001 0.000 0.763 302 P CB 0.389 32.109 31.700 0.033 0.000 0.806 303 K N 3.008 123.314 120.400 -0.156 0.000 2.154 303 K HA 0.350 4.634 4.320 -0.061 0.000 0.264 303 K C -0.457 175.870 176.600 -0.454 0.000 1.008 303 K CA -0.224 55.968 56.287 -0.159 0.000 0.937 303 K CB 0.613 33.057 32.500 -0.094 0.000 1.002 303 K HN 0.404 nan 8.250 nan 0.000 0.469 304 Y N -0.830 119.443 120.300 -0.045 0.000 2.477 304 Y HA 0.247 4.760 4.550 -0.061 0.000 0.347 304 Y C 0.703 176.578 175.900 -0.041 0.000 0.981 304 Y CA -0.705 57.364 58.100 -0.051 0.000 1.033 304 Y CB 2.018 40.432 38.460 -0.077 0.000 1.245 304 Y HN 0.724 nan 8.280 nan 0.000 0.455 305 A N 2.444 125.327 122.820 0.105 0.000 1.929 305 A HA 0.385 4.669 4.320 -0.061 0.000 0.216 305 A C 1.261 178.885 177.584 0.067 0.000 1.176 305 A CA 1.088 53.161 52.037 0.061 0.000 0.628 305 A CB -1.044 17.979 19.000 0.039 0.000 0.816 305 A HN 1.531 nan 8.150 nan 0.000 0.444 306 G N -1.412 107.442 108.800 0.090 0.000 2.757 306 G HA2 -0.091 3.832 3.960 -0.061 0.000 0.686 306 G HA3 -0.091 3.832 3.960 -0.061 0.000 0.686 306 G C -0.404 174.489 174.900 -0.012 0.000 1.452 306 G CA -0.246 44.867 45.100 0.022 0.000 0.922 306 G HN 0.874 nan 8.290 nan 0.000 0.588 307 L N 1.477 122.654 121.223 -0.077 0.000 2.349 307 L HA 0.515 4.818 4.340 -0.061 0.000 0.275 307 L C 1.699 178.501 176.870 -0.114 0.000 1.115 307 L CA -0.451 54.329 54.840 -0.100 0.000 0.820 307 L CB 0.780 42.744 42.059 -0.159 0.000 1.135 307 L HN 0.970 nan 8.230 nan 0.000 0.445 308 T N -1.861 112.678 114.554 -0.025 0.000 2.855 308 T HA 0.022 4.336 4.350 -0.061 0.000 0.322 308 T C 0.905 175.612 174.700 0.011 0.000 1.088 308 T CA 0.025 62.167 62.100 0.070 0.000 1.104 308 T CB 0.412 69.335 68.868 0.092 0.000 0.996 308 T HN 0.348 nan 8.240 nan 0.000 0.549 309 F N 1.692 121.697 119.950 0.092 0.000 2.259 309 F HA 0.185 4.678 4.527 -0.056 0.000 0.298 309 F C -0.523 175.386 175.800 0.183 0.000 1.088 309 F CA 0.063 58.165 58.000 0.171 0.000 1.358 309 F CB -1.718 37.374 39.000 0.155 0.000 1.040 309 F HN 0.490 nan 8.300 nan 0.000 0.505 310 P HA -0.209 nan 4.420 nan 0.000 0.216 310 P C 1.325 178.676 177.300 0.085 0.000 1.153 310 P CA 1.941 65.135 63.100 0.156 0.000 0.858 310 P CB -0.017 31.747 31.700 0.108 0.000 0.789 311 K N -0.747 119.661 120.400 0.014 0.000 2.007 311 K HA -0.022 4.261 4.320 -0.061 0.000 0.206 311 K C 2.163 178.664 176.600 -0.164 0.000 1.047 311 K CA 1.040 57.290 56.287 -0.061 0.000 0.937 311 K CB -0.903 31.554 32.500 -0.072 0.000 0.718 311 K HN 0.136 nan 8.250 nan 0.000 0.438 312 L N -0.108 120.958 121.223 -0.262 0.000 2.089 312 L HA -0.179 4.124 4.340 -0.061 0.000 0.213 312 L C 0.550 176.936 176.870 -0.806 0.000 1.079 312 L CA 1.348 55.846 54.840 -0.570 0.000 0.758 312 L CB -0.065 41.555 42.059 -0.732 0.000 0.891 312 L HN 0.093 nan 8.230 nan 0.000 0.433 313 F N -1.529 118.399 119.950 -0.036 0.000 2.646 313 F HA 0.354 4.846 4.527 -0.058 0.000 0.336 313 F C -2.259 173.634 175.800 0.155 0.000 1.437 313 F CA -2.144 55.884 58.000 0.046 0.000 1.142 313 F CB 0.177 39.275 39.000 0.163 0.000 1.530 313 F HN -0.225 nan 8.300 nan 0.000 0.591 314 P HA 0.078 nan 4.420 nan 0.000 0.271 314 P C 0.263 177.723 177.300 0.267 0.000 1.233 314 P CA 0.113 63.309 63.100 0.161 0.000 0.789 314 P CB 0.976 32.707 31.700 0.052 0.000 0.951 315 D N -0.588 119.963 120.400 0.252 0.000 2.144 315 D HA -0.167 4.436 4.640 -0.061 0.000 0.199 315 D C 1.708 178.173 176.300 0.274 0.000 0.984 315 D CA 1.649 55.845 54.000 0.328 0.000 0.834 315 D CB -0.886 40.023 40.800 0.181 0.000 0.955 315 D HN 0.308 nan 8.370 nan 0.000 0.465 316 S N 0.797 116.583 115.700 0.143 0.000 2.423 316 S HA -0.197 4.236 4.470 -0.061 0.000 0.238 316 S C 1.900 176.528 174.600 0.048 0.000 1.028 316 S CA 0.771 59.022 58.200 0.084 0.000 1.000 316 S CB -0.784 62.440 63.200 0.041 0.000 0.797 316 S HN 0.323 nan 8.310 nan 0.000 0.487 317 L N -0.838 120.376 121.223 -0.014 0.000 2.376 317 L HA 0.241 4.544 4.340 -0.061 0.000 0.219 317 L C 0.196 176.910 176.870 -0.260 0.000 1.133 317 L CA 0.312 55.033 54.840 -0.198 0.000 0.816 317 L CB -0.395 41.415 42.059 -0.415 0.000 0.933 317 L HN 0.211 nan 8.230 nan 0.000 0.449 318 F N -0.410 119.581 119.950 0.067 0.000 2.470 318 F HA 0.426 4.921 4.527 -0.053 0.000 0.329 318 F C -1.897 173.941 175.800 0.063 0.000 1.072 318 F CA -2.941 55.098 58.000 0.066 0.000 0.989 318 F CB 0.099 39.175 39.000 0.125 0.000 1.193 318 F HN -0.360 nan 8.300 nan 0.000 0.481 319 P HA 0.192 nan 4.420 nan 0.000 0.263 319 P C -0.550 176.924 177.300 0.290 0.000 1.195 319 P CA 0.313 63.534 63.100 0.202 0.000 0.762 319 P CB 0.635 32.407 31.700 0.119 0.000 0.799 320 A N 2.781 125.722 122.820 0.202 0.000 2.504 320 A HA 0.102 4.386 4.320 -0.061 0.000 0.263 320 A C 1.034 178.687 177.584 0.115 0.000 0.885 320 A CA -0.295 51.838 52.037 0.160 0.000 1.086 320 A CB -0.045 19.049 19.000 0.156 0.000 1.203 320 A HN 0.481 nan 8.150 nan 0.000 0.496 321 D N 0.642 121.111 120.400 0.116 0.000 2.240 321 D HA 0.004 4.608 4.640 -0.061 0.000 0.206 321 D C 1.096 177.444 176.300 0.080 0.000 0.963 321 D CA 1.342 55.395 54.000 0.087 0.000 0.863 321 D CB -0.433 40.415 40.800 0.080 0.000 0.973 321 D HN 0.431 nan 8.370 nan 0.000 0.501 322 S N -0.537 115.223 115.700 0.100 0.000 2.718 322 S HA 0.300 4.733 4.470 -0.061 0.000 0.300 322 S C 0.916 175.571 174.600 0.091 0.000 1.117 322 S CA -0.768 57.489 58.200 0.095 0.000 1.002 322 S CB 2.601 65.872 63.200 0.119 0.000 1.092 322 S HN -0.141 nan 8.310 nan 0.000 0.542 323 E N 0.725 120.971 120.200 0.077 0.000 2.077 323 E HA -0.194 4.119 4.350 -0.061 0.000 0.193 323 E C 1.747 178.382 176.600 0.059 0.000 0.989 323 E CA 1.783 58.216 56.400 0.054 0.000 0.800 323 E CB -0.735 28.990 29.700 0.041 0.000 0.746 323 E HN 0.957 nan 8.360 nan 0.000 0.452 324 H N 1.495 120.569 119.070 0.007 0.000 2.321 324 H HA -0.122 4.399 4.556 -0.059 0.000 0.295 324 H C 1.813 177.147 175.328 0.011 0.000 1.102 324 H CA 2.223 58.272 56.048 0.001 0.000 1.266 324 H CB 0.123 29.892 29.762 0.011 0.000 1.363 324 H HN 0.007 nan 8.280 nan 0.000 0.492 325 N N 0.186 118.969 118.700 0.138 0.000 2.216 325 N HA -0.086 4.617 4.740 -0.061 0.000 0.183 325 N C 1.695 177.225 175.510 0.034 0.000 1.017 325 N CA 1.003 54.142 53.050 0.149 0.000 0.861 325 N CB -0.109 38.551 38.487 0.289 0.000 0.986 325 N HN 0.450 nan 8.380 nan 0.000 0.428 326 K N 0.319 120.726 120.400 0.013 0.000 2.057 326 K HA -0.093 4.190 4.320 -0.061 0.000 0.207 326 K C 1.839 178.374 176.600 -0.108 0.000 1.049 326 K CA 0.688 56.960 56.287 -0.025 0.000 0.931 326 K CB -0.202 32.295 32.500 -0.004 0.000 0.714 326 K HN 0.016 nan 8.250 nan 0.000 0.440 327 L N 1.883 123.028 121.223 -0.131 0.000 1.976 327 L HA -0.185 4.118 4.340 -0.061 0.000 0.209 327 L C 1.840 178.562 176.870 -0.247 0.000 1.071 327 L CA 1.878 56.617 54.840 -0.168 0.000 0.746 327 L CB -0.415 41.553 42.059 -0.152 0.000 0.890 327 L HN -0.018 nan 8.230 nan 0.000 0.432 328 K N -0.028 120.143 120.400 -0.382 0.000 2.089 328 K HA -0.193 4.090 4.320 -0.061 0.000 0.210 328 K C 2.035 178.311 176.600 -0.541 0.000 1.048 328 K CA 1.660 57.633 56.287 -0.524 0.000 0.926 328 K CB -0.915 30.985 32.500 -1.001 0.000 0.714 328 K HN 0.521 nan 8.250 nan 0.000 0.448 329 A N 1.260 123.806 122.820 -0.456 0.000 1.969 329 A HA -0.142 4.142 4.320 -0.061 0.000 0.218 329 A C 2.348 179.558 177.584 -0.624 0.000 1.169 329 A CA 2.088 53.761 52.037 -0.607 0.000 0.635 329 A CB -0.448 18.229 19.000 -0.539 0.000 0.810 329 A HN 0.464 nan 8.150 nan 0.000 0.445 330 S N -0.485 115.001 115.700 -0.357 0.000 2.377 330 S HA -0.192 4.241 4.470 -0.061 0.000 0.223 330 S C 1.921 176.390 174.600 -0.219 0.000 1.030 330 S CA 1.131 59.178 58.200 -0.255 0.000 0.970 330 S CB -0.574 62.537 63.200 -0.148 0.000 0.830 330 S HN 0.646 nan 8.310 nan 0.000 0.473 331 Q N 1.110 120.803 119.800 -0.178 0.000 2.181 331 Q HA -0.031 4.272 4.340 -0.061 0.000 0.205 331 Q C 2.519 178.362 176.000 -0.261 0.000 0.980 331 Q CA 1.537 57.308 55.803 -0.054 0.000 0.862 331 Q CB -0.534 28.264 28.738 0.100 0.000 0.905 331 Q HN 0.816 nan 8.270 nan 0.000 0.429 332 A N 0.984 123.459 122.820 -0.576 0.000 1.897 332 A HA -0.143 4.140 4.320 -0.061 0.000 0.215 332 A C 2.022 179.302 177.584 -0.507 0.000 1.181 332 A CA 1.072 52.571 52.037 -0.897 0.000 0.620 332 A CB -0.353 18.184 19.000 -0.771 0.000 0.821 332 A HN 0.179 nan 8.150 nan 0.000 0.443 333 R N -0.356 119.915 120.500 -0.381 0.000 2.075 333 R HA -0.175 4.128 4.340 -0.061 0.000 0.232 333 R C 1.869 178.040 176.300 -0.215 0.000 1.126 333 R CA 1.747 57.721 56.100 -0.210 0.000 0.963 333 R CB -0.387 29.843 30.300 -0.116 0.000 0.858 333 R HN 0.560 nan 8.270 nan 0.000 0.435 334 D N 0.131 120.427 120.400 -0.174 0.000 2.133 334 D HA -0.225 4.379 4.640 -0.061 0.000 0.192 334 D C 1.811 177.985 176.300 -0.210 0.000 1.001 334 D CA 1.256 55.194 54.000 -0.105 0.000 0.844 334 D CB -0.050 40.798 40.800 0.080 0.000 0.944 334 D HN 0.143 nan 8.370 nan 0.000 0.447 335 L N 0.223 121.208 121.223 -0.397 0.000 1.994 335 L HA -0.052 4.252 4.340 -0.061 0.000 0.208 335 L C 2.239 178.878 176.870 -0.385 0.000 1.071 335 L CA 1.487 55.995 54.840 -0.552 0.000 0.745 335 L CB -0.862 40.764 42.059 -0.721 0.000 0.892 335 L HN 0.232 nan 8.230 nan 0.000 0.431 336 L N -0.496 120.490 121.223 -0.395 0.000 2.043 336 L HA -0.286 4.017 4.340 -0.061 0.000 0.212 336 L C 2.687 179.243 176.870 -0.524 0.000 1.075 336 L CA 1.826 56.437 54.840 -0.382 0.000 0.752 336 L CB -0.686 41.113 42.059 -0.434 0.000 0.891 336 L HN 0.585 nan 8.230 nan 0.000 0.432 337 S N -0.930 114.297 115.700 -0.787 0.000 2.442 337 S HA -0.182 4.251 4.470 -0.061 0.000 0.236 337 S C 1.761 175.966 174.600 -0.658 0.000 1.007 337 S CA 0.985 58.367 58.200 -1.363 0.000 0.965 337 S CB -0.169 62.463 63.200 -0.947 0.000 0.773 337 S HN 0.442 nan 8.310 nan 0.000 0.504 338 K N -0.398 119.785 120.400 -0.361 0.000 2.354 338 K HA 0.372 4.655 4.320 -0.061 0.000 0.194 338 K C 1.848 178.396 176.600 -0.086 0.000 1.045 338 K CA 0.216 56.406 56.287 -0.162 0.000 1.026 338 K CB 0.039 32.488 32.500 -0.085 0.000 0.866 338 K HN 0.381 nan 8.250 nan 0.000 0.530 339 M N 0.270 119.796 119.600 -0.124 0.000 2.556 339 M HA 0.108 4.551 4.480 -0.061 0.000 0.264 339 M C 0.509 176.805 176.300 -0.007 0.000 1.163 339 M CA 0.729 56.003 55.300 -0.043 0.000 1.186 339 M CB 0.428 32.976 32.600 -0.087 0.000 1.321 339 M HN -0.019 nan 8.290 nan 0.000 0.485 340 L N 2.038 123.222 121.223 -0.064 0.000 2.466 340 L HA 0.253 4.556 4.340 -0.061 0.000 0.248 340 L C -0.977 176.044 176.870 0.252 0.000 1.240 340 L CA -0.509 54.301 54.840 -0.049 0.000 1.180 340 L CB -0.275 41.819 42.059 0.058 0.000 1.413 340 L HN -0.071 nan 8.230 nan 0.000 0.406 341 V N 1.815 121.955 119.914 0.378 0.000 2.483 341 V HA 0.261 4.344 4.120 -0.061 0.000 0.297 341 V C 1.083 177.393 176.094 0.360 0.000 1.027 341 V CA -0.435 62.048 62.300 0.304 0.000 0.855 341 V CB 2.338 34.252 31.823 0.152 0.000 0.995 341 V HN 0.428 nan 8.190 nan 0.000 0.424 342 I N 1.382 122.048 120.570 0.159 0.000 2.202 342 I HA -0.064 4.069 4.170 -0.061 0.000 0.242 342 I C 1.110 177.064 176.117 -0.271 0.000 1.091 342 I CA 1.239 62.446 61.300 -0.155 0.000 1.368 342 I CB 0.085 37.873 38.000 -0.354 0.000 1.058 342 I HN 0.651 nan 8.210 nan 0.000 0.410 343 D N 2.103 122.363 120.400 -0.234 0.000 2.317 343 D HA 0.066 4.670 4.640 -0.061 0.000 0.252 343 D C -1.649 174.713 176.300 0.103 0.000 1.174 343 D CA -2.539 51.425 54.000 -0.059 0.000 0.866 343 D CB 1.337 42.142 40.800 0.008 0.000 1.127 343 D HN -0.010 nan 8.370 nan 0.000 0.467 344 P HA -0.028 nan 4.420 nan 0.000 0.233 344 P C 0.919 178.294 177.300 0.125 0.000 1.167 344 P CA 0.429 63.617 63.100 0.147 0.000 0.770 344 P CB 0.206 31.995 31.700 0.148 0.000 0.837 345 A N 1.286 124.182 122.820 0.127 0.000 1.933 345 A HA -0.144 4.139 4.320 -0.061 0.000 0.218 345 A C 1.958 179.593 177.584 0.085 0.000 1.175 345 A CA 1.467 53.564 52.037 0.099 0.000 0.628 345 A CB -0.798 18.264 19.000 0.103 0.000 0.814 345 A HN 0.230 nan 8.150 nan 0.000 0.444 346 K N -0.967 119.485 120.400 0.086 0.000 2.372 346 K HA 0.147 4.430 4.320 -0.061 0.000 0.200 346 K C 0.625 177.269 176.600 0.073 0.000 1.022 346 K CA -0.308 56.020 56.287 0.070 0.000 1.125 346 K CB 0.459 32.995 32.500 0.059 0.000 0.855 346 K HN 0.328 nan 8.250 nan 0.000 0.524 347 R N 2.059 122.616 120.500 0.095 0.000 2.410 347 R HA 0.253 4.556 4.340 -0.061 0.000 0.288 347 R C -0.183 176.175 176.300 0.097 0.000 1.051 347 R CA -0.354 55.812 56.100 0.110 0.000 1.021 347 R CB 0.629 31.026 30.300 0.162 0.000 1.032 347 R HN 0.092 nan 8.270 nan 0.000 0.481 348 I N 2.877 123.497 120.570 0.083 0.000 2.892 348 I HA -0.035 4.098 4.170 -0.061 0.000 0.287 348 I C 0.262 176.441 176.117 0.102 0.000 1.205 348 I CA 0.377 61.726 61.300 0.083 0.000 1.409 348 I CB 0.888 38.930 38.000 0.071 0.000 1.367 348 I HN 0.861 nan 8.210 nan 0.000 0.597 349 S N 4.906 120.668 115.700 0.104 0.000 2.713 349 S HA 0.280 4.714 4.470 -0.061 0.000 0.277 349 S C 0.947 175.626 174.600 0.132 0.000 1.168 349 S CA -0.726 57.544 58.200 0.118 0.000 0.994 349 S CB 1.585 64.849 63.200 0.106 0.000 1.054 349 S HN 0.523 nan 8.310 nan 0.000 0.555 350 V N 1.378 121.385 119.914 0.155 0.000 2.261 350 V HA -0.164 3.920 4.120 -0.061 0.000 0.246 350 V C 2.269 178.448 176.094 0.143 0.000 1.047 350 V CA 2.289 64.678 62.300 0.147 0.000 1.015 350 V CB -1.090 30.836 31.823 0.172 0.000 0.642 350 V HN 0.853 nan 8.190 nan 0.000 0.446 351 D N 0.369 120.857 120.400 0.147 0.000 2.126 351 D HA -0.208 4.395 4.640 -0.061 0.000 0.190 351 D C 1.867 178.258 176.300 0.152 0.000 1.001 351 D CA 1.829 55.923 54.000 0.155 0.000 0.841 351 D CB -0.493 40.388 40.800 0.134 0.000 0.949 351 D HN 0.434 nan 8.370 nan 0.000 0.446 352 D N 0.410 120.886 120.400 0.127 0.000 2.178 352 D HA -0.052 4.552 4.640 -0.061 0.000 0.202 352 D C 2.021 178.416 176.300 0.159 0.000 0.974 352 D CA 0.989 55.062 54.000 0.121 0.000 0.841 352 D CB -0.275 40.584 40.800 0.098 0.000 0.953 352 D HN 0.165 nan 8.370 nan 0.000 0.478 353 A N 0.780 123.696 122.820 0.160 0.000 1.902 353 A HA -0.109 4.175 4.320 -0.061 0.000 0.217 353 A C 2.283 180.012 177.584 0.241 0.000 1.181 353 A CA 0.764 52.908 52.037 0.178 0.000 0.623 353 A CB -0.802 18.273 19.000 0.126 0.000 0.818 353 A HN 0.214 nan 8.150 nan 0.000 0.443 354 L N -0.754 120.616 121.223 0.245 0.000 2.353 354 L HA -0.166 4.137 4.340 -0.061 0.000 0.220 354 L C 2.142 179.238 176.870 0.376 0.000 1.133 354 L CA 0.776 55.829 54.840 0.355 0.000 0.798 354 L CB -0.143 42.137 42.059 0.369 0.000 0.922 354 L HN 0.359 nan 8.230 nan 0.000 0.445 355 Q N -1.988 117.952 119.800 0.233 0.000 2.319 355 Q HA 0.093 4.396 4.340 -0.061 0.000 0.209 355 Q C 0.447 176.507 176.000 0.101 0.000 0.884 355 Q CA 0.117 55.977 55.803 0.096 0.000 0.938 355 Q CB 0.076 28.831 28.738 0.027 0.000 1.098 355 Q HN 0.375 nan 8.270 nan 0.000 0.517 356 H N 1.870 121.002 119.070 0.103 0.000 2.897 356 H HA 0.013 4.551 4.556 -0.031 0.000 0.347 356 H C -1.694 173.694 175.328 0.100 0.000 1.068 356 H CA -1.206 54.897 56.048 0.092 0.000 1.426 356 H CB 1.388 31.216 29.762 0.109 0.000 1.410 356 H HN -0.144 nan 8.280 nan 0.000 0.597 357 P HA -0.168 nan 4.420 nan 0.000 0.218 357 P C 1.161 178.577 177.300 0.193 0.000 1.149 357 P CA 1.051 64.145 63.100 -0.010 0.000 0.817 357 P CB -0.141 31.471 31.700 -0.147 0.000 0.785 358 Y N 0.099 120.594 120.300 0.326 0.000 2.207 358 Y HA -0.193 4.314 4.550 -0.072 0.000 0.287 358 Y C 1.953 177.994 175.900 0.235 0.000 1.156 358 Y CA 1.448 59.678 58.100 0.216 0.000 1.182 358 Y CB -0.527 38.027 38.460 0.157 0.000 0.979 358 Y HN -0.133 nan 8.280 nan 0.000 0.521 359 I N 0.030 120.800 120.570 0.333 0.000 2.731 359 I HA -0.137 3.996 4.170 -0.061 0.000 0.260 359 I C 1.603 177.899 176.117 0.298 0.000 1.138 359 I CA 1.180 62.682 61.300 0.336 0.000 1.461 359 I CB -1.455 36.789 38.000 0.408 0.000 1.128 359 I HN 0.366 nan 8.210 nan 0.000 0.438 360 N N 1.969 120.795 118.700 0.209 0.000 2.571 360 N HA -0.113 4.590 4.740 -0.061 0.000 0.189 360 N C 1.488 177.003 175.510 0.009 0.000 1.154 360 N CA 0.917 54.075 53.050 0.179 0.000 0.907 360 N CB -0.886 37.650 38.487 0.081 0.000 0.977 360 N HN 0.299 nan 8.380 nan 0.000 0.449 361 V N -3.671 116.134 119.914 -0.182 0.000 2.594 361 V HA -0.029 4.054 4.120 -0.061 0.000 0.253 361 V C 1.387 177.123 176.094 -0.597 0.000 1.069 361 V CA 0.914 62.950 62.300 -0.441 0.000 1.082 361 V CB -1.114 30.334 31.823 -0.625 0.000 0.680 361 V HN 0.358 nan 8.190 nan 0.000 0.469 362 W N -1.460 119.676 121.300 -0.274 0.000 3.003 362 W HA 0.325 4.955 4.660 -0.052 0.000 0.257 362 W C 1.154 177.343 176.519 -0.550 0.000 1.308 362 W CA -0.635 56.384 57.345 -0.543 0.000 1.529 362 W CB -0.344 28.494 29.460 -1.038 0.000 1.115 362 W HN 0.218 nan 8.180 nan 0.000 0.659 363 Y N 3.055 123.240 120.300 -0.192 0.000 2.904 363 Y HA -0.096 4.425 4.550 -0.050 0.000 0.336 363 Y C 0.193 176.158 175.900 0.108 0.000 1.263 363 Y CA 1.023 59.163 58.100 0.067 0.000 1.547 363 Y CB 0.277 38.800 38.460 0.105 0.000 1.272 363 Y HN -0.164 nan 8.280 nan 0.000 0.596 364 D N 7.302 127.579 120.400 -0.205 0.000 2.591 364 D HA 0.185 4.788 4.640 -0.061 0.000 0.222 364 D C -2.052 174.138 176.300 -0.184 0.000 1.360 364 D CA -1.142 52.836 54.000 -0.036 0.000 0.967 364 D CB 1.897 42.758 40.800 0.103 0.000 1.456 364 D HN 0.300 nan 8.370 nan 0.000 0.588 365 P HA 0.051 nan 4.420 nan 0.000 0.216 365 P C -0.110 177.192 177.300 0.003 0.000 1.153 365 P CA 1.421 64.531 63.100 0.017 0.000 0.858 365 P CB 0.284 32.069 31.700 0.141 0.000 0.789 384 E N 2.463 122.492 120.200 -0.284 0.000 2.229 384 E HA 0.253 4.566 4.350 -0.061 0.000 0.283 384 E C -0.568 175.714 176.600 -0.530 0.000 1.030 384 E CA -0.131 56.151 56.400 -0.197 0.000 0.836 384 E CB 1.046 30.695 29.700 -0.085 0.000 1.068 384 E HN 0.324 nan 8.360 nan 0.000 0.401 385 H N 0.562 119.548 119.070 -0.140 0.000 2.731 385 H HA 0.219 4.738 4.556 -0.061 0.000 0.368 385 H C 0.428 175.668 175.328 -0.146 0.000 1.168 385 H CA -0.633 55.147 56.048 -0.448 0.000 1.181 385 H CB 1.819 30.785 29.762 -1.328 0.000 1.743 385 H HN 0.502 nan 8.280 nan 0.000 0.547 386 T N -1.332 113.218 114.554 -0.007 0.000 2.813 386 T HA 0.176 4.489 4.350 -0.061 0.000 0.297 386 T C 1.914 176.725 174.700 0.184 0.000 1.036 386 T CA -0.610 61.539 62.100 0.082 0.000 1.044 386 T CB 0.456 69.341 68.868 0.028 0.000 0.993 386 T HN 0.489 nan 8.240 nan 0.000 0.535 387 I N 0.398 121.110 120.570 0.236 0.000 2.091 387 I HA -0.220 3.913 4.170 -0.061 0.000 0.239 387 I C 2.869 179.097 176.117 0.185 0.000 1.061 387 I CA 2.115 63.593 61.300 0.297 0.000 1.317 387 I CB -0.719 37.422 38.000 0.234 0.000 1.031 387 I HN 0.880 nan 8.210 nan 0.000 0.401 388 E N 1.043 121.278 120.200 0.058 0.000 2.108 388 E HA -0.309 4.004 4.350 -0.061 0.000 0.203 388 E C 2.073 178.635 176.600 -0.064 0.000 1.022 388 E CA 2.062 58.440 56.400 -0.036 0.000 0.823 388 E CB -0.030 29.647 29.700 -0.038 0.000 0.744 388 E HN 0.513 nan 8.360 nan 0.000 0.456 389 E N -0.824 119.328 120.200 -0.079 0.000 2.106 389 E HA -0.178 4.135 4.350 -0.061 0.000 0.192 389 E C 1.802 178.235 176.600 -0.277 0.000 0.984 389 E CA 1.057 57.326 56.400 -0.218 0.000 0.806 389 E CB -0.194 29.341 29.700 -0.274 0.000 0.750 389 E HN 0.470 nan 8.360 nan 0.000 0.458 390 W N 1.519 122.780 121.300 -0.065 0.000 2.381 390 W HA -0.135 4.489 4.660 -0.061 0.000 0.301 390 W C 2.513 179.057 176.519 0.042 0.000 1.205 390 W CA 0.668 57.993 57.345 -0.032 0.000 1.285 390 W CB 0.089 29.620 29.460 0.120 0.000 1.133 390 W HN -0.011 nan 8.180 nan 0.000 0.521 391 K N 0.972 121.516 120.400 0.239 0.000 2.032 391 K HA -0.264 4.019 4.320 -0.061 0.000 0.209 391 K C 1.896 178.546 176.600 0.084 0.000 1.048 391 K CA 1.887 58.164 56.287 -0.017 0.000 0.927 391 K CB -0.368 31.731 32.500 -0.668 0.000 0.712 391 K HN 0.098 nan 8.250 nan 0.000 0.441 392 E N 0.398 120.589 120.200 -0.015 0.000 2.110 392 E HA -0.173 4.140 4.350 -0.061 0.000 0.193 392 E C 2.121 178.744 176.600 0.039 0.000 0.988 392 E CA 0.948 57.345 56.400 -0.005 0.000 0.804 392 E CB 0.023 29.683 29.700 -0.066 0.000 0.745 392 E HN 0.326 nan 8.360 nan 0.000 0.458 393 L N 0.273 121.486 121.223 -0.017 0.000 2.056 393 L HA -0.182 4.121 4.340 -0.061 0.000 0.207 393 L C 2.395 179.389 176.870 0.207 0.000 1.078 393 L CA 0.872 55.682 54.840 -0.050 0.000 0.749 393 L CB -0.205 41.601 42.059 -0.422 0.000 0.901 393 L HN 0.202 nan 8.230 nan 0.000 0.433 394 I N -1.810 118.950 120.570 0.317 0.000 2.233 394 I HA -0.311 3.822 4.170 -0.061 0.000 0.243 394 I C 2.462 178.709 176.117 0.216 0.000 1.093 394 I CA 1.025 62.581 61.300 0.427 0.000 1.380 394 I CB -0.320 38.029 38.000 0.582 0.000 1.067 394 I HN 0.131 nan 8.210 nan 0.000 0.413 395 Y N 2.080 122.302 120.300 -0.130 0.000 2.139 395 Y HA -0.352 4.162 4.550 -0.061 0.000 0.282 395 Y C 2.417 178.158 175.900 -0.265 0.000 1.179 395 Y CA 1.782 59.524 58.100 -0.597 0.000 1.161 395 Y CB -0.278 37.790 38.460 -0.653 0.000 0.970 395 Y HN 0.017 nan 8.280 nan 0.000 0.511 396 K N -0.523 119.807 120.400 -0.117 0.000 2.025 396 K HA -0.169 4.115 4.320 -0.061 0.000 0.207 396 K C 2.067 178.613 176.600 -0.089 0.000 1.049 396 K CA 1.297 57.507 56.287 -0.129 0.000 0.933 396 K CB -0.163 32.339 32.500 0.004 0.000 0.714 396 K HN 0.143 nan 8.250 nan 0.000 0.438 397 E N 0.694 120.915 120.200 0.035 0.000 2.049 397 E HA -0.191 4.122 4.350 -0.061 0.000 0.198 397 E C 2.070 178.651 176.600 -0.031 0.000 1.007 397 E CA 1.178 57.598 56.400 0.033 0.000 0.809 397 E CB -0.507 29.254 29.700 0.103 0.000 0.749 397 E HN 0.037 nan 8.360 nan 0.000 0.450 398 V N 1.052 120.929 119.914 -0.062 0.000 2.231 398 V HA -0.310 3.774 4.120 -0.061 0.000 0.248 398 V C 2.373 178.381 176.094 -0.143 0.000 1.054 398 V CA 2.168 64.416 62.300 -0.086 0.000 1.015 398 V CB -0.522 31.232 31.823 -0.115 0.000 0.638 398 V HN 0.281 nan 8.190 nan 0.000 0.444 399 M N -1.141 118.269 119.600 -0.316 0.000 2.419 399 M HA 0.037 4.480 4.480 -0.061 0.000 0.264 399 M C 1.341 177.557 176.300 -0.140 0.000 1.082 399 M CA 0.985 56.118 55.300 -0.277 0.000 1.119 399 M CB -1.557 30.740 32.600 -0.504 0.000 1.398 399 M HN 0.634 nan 8.290 nan 0.000 0.453 400 N N -1.336 117.295 118.700 -0.115 0.000 2.976 400 N HA -0.130 4.574 4.740 -0.061 0.000 0.206 400 N C 0.183 175.666 175.510 -0.047 0.000 0.910 400 N CA 0.626 53.643 53.050 -0.055 0.000 1.030 400 N CB -0.853 37.617 38.487 -0.030 0.000 1.019 400 N HN 0.498 nan 8.380 nan 0.000 0.577 401 S N 0.000 115.657 115.700 -0.072 0.000 2.498 401 S HA 0.000 4.433 4.470 -0.061 0.000 0.327 401 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 401 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517