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 3q09_1_Q DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.665 176.600 0.108 0.000 0.988 8 K CA 0.000 56.326 56.287 0.064 0.000 0.838 8 K CB 0.000 32.526 32.500 0.043 0.000 1.064 9 I N 2.334 122.958 120.570 0.090 0.000 2.534 9 I HA 0.247 4.418 4.170 0.001 0.000 0.286 9 I C -1.134 175.010 176.117 0.046 0.000 1.094 9 I CA -0.454 60.904 61.300 0.096 0.000 1.055 9 I CB 2.098 40.135 38.000 0.062 0.000 1.225 9 I HN 0.456 nan 8.210 nan 0.000 0.435 10 E N 5.215 125.444 120.200 0.048 0.000 2.222 10 E HA 0.355 4.706 4.350 0.001 0.000 0.267 10 E C 0.344 176.947 176.600 0.005 0.000 0.884 10 E CA -0.716 55.697 56.400 0.022 0.000 0.764 10 E CB 3.047 32.765 29.700 0.029 0.000 1.169 10 E HN 0.506 nan 8.360 nan 0.000 0.413 11 R N 2.614 123.108 120.500 -0.010 0.000 2.097 11 R HA -0.182 4.158 4.340 0.001 0.000 0.236 11 R C 1.918 178.213 176.300 -0.008 0.000 1.135 11 R CA 2.320 58.407 56.100 -0.021 0.000 0.934 11 R CB -0.685 29.602 30.300 -0.021 0.000 0.846 11 R HN 0.755 nan 8.270 nan 0.000 0.431 12 G N -1.290 107.513 108.800 0.004 0.000 2.517 12 G HA2 -0.274 3.687 3.960 0.001 0.000 0.222 12 G HA3 -0.274 3.687 3.960 0.001 0.000 0.222 12 G C 1.173 176.085 174.900 0.019 0.000 1.109 12 G CA 1.512 46.619 45.100 0.012 0.000 0.746 12 G HN 0.432 nan 8.290 nan 0.000 0.576 13 T N -0.238 114.332 114.554 0.027 0.000 3.045 13 T HA 0.170 4.521 4.350 0.001 0.000 0.239 13 T C 2.218 176.949 174.700 0.052 0.000 1.008 13 T CA 0.166 62.296 62.100 0.050 0.000 1.143 13 T CB 0.053 68.967 68.868 0.076 0.000 0.894 13 T HN 0.168 nan 8.240 nan 0.000 0.451 14 I N 1.178 121.756 120.570 0.014 0.000 2.493 14 I HA 0.033 4.203 4.170 0.001 0.000 0.254 14 I C 1.198 177.274 176.117 -0.067 0.000 1.160 14 I CA 1.040 62.293 61.300 -0.078 0.000 1.445 14 I CB 0.092 37.949 38.000 -0.238 0.000 1.086 14 I HN 0.190 nan 8.210 nan 0.000 0.433 15 L N -0.340 120.861 121.223 -0.037 0.000 2.627 15 L HA 0.002 4.343 4.340 0.001 0.000 0.233 15 L C 1.384 178.243 176.870 -0.019 0.000 1.144 15 L CA 0.369 55.193 54.840 -0.028 0.000 0.892 15 L CB -0.384 41.663 42.059 -0.020 0.000 1.039 15 L HN 0.124 nan 8.230 nan 0.000 0.442 16 T N -1.944 112.608 114.554 -0.003 0.000 3.016 16 T HA 0.165 4.515 4.350 0.001 0.000 0.271 16 T C 0.522 175.232 174.700 0.017 0.000 0.968 16 T CA 0.007 62.112 62.100 0.009 0.000 0.891 16 T CB 0.622 69.502 68.868 0.021 0.000 1.149 16 T HN 0.175 nan 8.240 nan 0.000 0.524 17 Q N 2.044 121.859 119.800 0.025 0.000 2.345 17 Q HA 0.406 4.746 4.340 0.001 0.000 0.268 17 Q C -2.645 173.374 176.000 0.032 0.000 1.054 17 Q CA -2.374 53.457 55.803 0.047 0.000 0.835 17 Q CB 2.389 31.194 28.738 0.112 0.000 1.339 17 Q HN 0.151 nan 8.270 nan 0.000 0.447 18 P HA 0.017 nan 4.420 nan 0.000 0.272 18 P C 0.318 177.615 177.300 -0.005 0.000 1.240 18 P CA 0.519 63.618 63.100 -0.001 0.000 0.791 18 P CB 0.575 32.268 31.700 -0.012 0.000 0.978 19 G N -0.509 108.250 108.800 -0.069 0.000 2.159 19 G HA2 -0.186 3.775 3.960 0.001 0.000 0.256 19 G HA3 -0.186 3.775 3.960 0.001 0.000 0.256 19 G C -0.106 174.633 174.900 -0.269 0.000 0.977 19 G CA -0.014 44.992 45.100 -0.158 0.000 0.652 19 G HN 0.537 nan 8.290 nan 0.000 0.531 20 V N 1.416 121.229 119.914 -0.168 0.000 2.432 20 V HA 0.601 4.721 4.120 0.001 0.000 0.275 20 V C 0.387 176.392 176.094 -0.148 0.000 1.043 20 V CA -0.683 61.525 62.300 -0.153 0.000 0.925 20 V CB 0.872 32.656 31.823 -0.065 0.000 0.985 20 V HN 0.197 nan 8.190 nan 0.000 0.466 21 F N 3.050 123.035 119.950 0.058 0.000 2.438 21 F HA 0.589 5.117 4.527 0.001 0.000 0.356 21 F C 1.040 176.793 175.800 -0.079 0.000 1.099 21 F CA -0.210 57.806 58.000 0.026 0.000 1.185 21 F CB 0.964 39.966 39.000 0.003 0.000 1.115 21 F HN 0.535 nan 8.300 nan 0.000 0.526 22 G N 1.970 110.754 108.800 -0.027 0.000 2.388 22 G HA2 0.584 4.544 3.960 0.001 0.000 0.330 22 G HA3 0.584 4.544 3.960 0.001 0.000 0.330 22 G C -1.638 173.120 174.900 -0.237 0.000 1.142 22 G CA -0.644 44.194 45.100 -0.435 0.000 0.908 22 G HN 0.476 nan 8.290 nan 0.000 0.473 23 V N 2.450 122.179 119.914 -0.309 0.000 2.419 23 V HA 0.338 4.459 4.120 0.001 0.000 0.287 23 V C -1.059 174.931 176.094 -0.173 0.000 1.017 23 V CA -0.628 61.597 62.300 -0.125 0.000 0.844 23 V CB 0.752 32.537 31.823 -0.062 0.000 1.011 23 V HN 0.620 nan 8.190 nan 0.000 0.429 24 F N 2.558 122.506 119.950 -0.003 0.000 2.410 24 F HA 0.627 5.155 4.527 0.001 0.000 0.349 24 F C 0.754 176.609 175.800 0.091 0.000 1.117 24 F CA -0.284 57.771 58.000 0.091 0.000 1.104 24 F CB 1.895 40.908 39.000 0.022 0.000 1.122 24 F HN 0.346 nan 8.300 nan 0.000 0.483 25 T N 3.923 118.681 114.554 0.341 0.000 2.890 25 T HA 0.470 4.820 4.350 0.001 0.000 0.295 25 T C -0.349 174.513 174.700 0.269 0.000 0.993 25 T CA -0.783 61.440 62.100 0.204 0.000 0.979 25 T CB 1.094 70.121 68.868 0.264 0.000 0.967 25 T HN 0.189 nan 8.240 nan 0.000 0.441 26 M N 3.106 122.711 119.600 0.009 0.000 2.277 26 M HA 0.616 5.097 4.480 0.001 0.000 0.350 26 M C -0.929 175.238 176.300 -0.221 0.000 1.180 26 M CA -0.775 54.543 55.300 0.030 0.000 1.103 26 M CB 0.141 32.714 32.600 -0.045 0.000 1.577 26 M HN 0.525 nan 8.290 nan 0.000 0.459 27 F N 1.307 121.098 119.950 -0.266 0.000 2.547 27 F HA 0.483 5.010 4.527 0.001 0.000 0.316 27 F C -0.019 175.607 175.800 -0.290 0.000 1.121 27 F CA -0.860 56.918 58.000 -0.371 0.000 0.911 27 F CB 1.636 40.070 39.000 -0.944 0.000 1.179 27 F HN 0.352 nan 8.300 nan 0.000 0.443 28 K N 4.584 125.074 120.400 0.150 0.000 2.240 28 K HA 0.512 4.833 4.320 0.001 0.000 0.271 28 K C -0.936 175.761 176.600 0.163 0.000 1.018 28 K CA -0.546 55.782 56.287 0.068 0.000 0.874 28 K CB 0.914 33.296 32.500 -0.197 0.000 1.098 28 K HN 0.689 nan 8.250 nan 0.000 0.458 29 L N 5.464 126.759 121.223 0.119 0.000 2.433 29 L HA 0.179 4.520 4.340 0.001 0.000 0.275 29 L C 0.833 177.786 176.870 0.139 0.000 1.128 29 L CA -0.040 54.843 54.840 0.071 0.000 0.875 29 L CB 0.311 42.329 42.059 -0.068 0.000 1.171 29 L HN 0.535 nan 8.230 nan 0.000 0.463 30 R N 4.421 125.030 120.500 0.181 0.000 2.643 30 R HA 0.035 4.375 4.340 0.001 0.000 0.270 30 R C -1.341 175.093 176.300 0.223 0.000 1.061 30 R CA -1.340 54.877 56.100 0.196 0.000 1.107 30 R CB 0.403 30.816 30.300 0.189 0.000 0.999 30 R HN 0.370 nan 8.270 nan 0.000 0.460 31 P HA -0.235 nan 4.420 nan 0.000 0.216 31 P C 0.286 177.683 177.300 0.161 0.000 1.167 31 P CA 1.526 64.715 63.100 0.149 0.000 0.914 31 P CB -0.002 31.762 31.700 0.107 0.000 0.793 32 D N -1.677 118.811 120.400 0.146 0.000 2.370 32 D HA -0.161 4.480 4.640 0.001 0.000 0.256 32 D C 1.217 177.618 176.300 0.169 0.000 1.197 32 D CA 0.092 54.164 54.000 0.121 0.000 0.922 32 D CB -1.282 39.572 40.800 0.090 0.000 0.911 32 D HN 0.448 nan 8.370 nan 0.000 0.517 33 W N 1.492 122.820 121.300 0.048 0.000 2.942 33 W HA 0.082 4.742 4.660 0.001 0.000 0.263 33 W C 0.202 176.740 176.519 0.032 0.000 1.296 33 W CA -0.122 57.251 57.345 0.046 0.000 1.504 33 W CB 0.079 29.582 29.460 0.072 0.000 1.096 33 W HN -0.104 nan 8.180 nan 0.000 0.639 34 N N 1.118 119.785 118.700 -0.056 0.000 2.398 34 N HA -0.016 4.725 4.740 0.001 0.000 0.188 34 N C 0.789 176.215 175.510 -0.141 0.000 1.122 34 N CA 0.551 53.515 53.050 -0.144 0.000 0.866 34 N CB 0.096 38.578 38.487 -0.008 0.000 0.970 34 N HN 0.301 nan 8.380 nan 0.000 0.462 35 K N 0.213 120.543 120.400 -0.117 0.000 2.402 35 K HA 0.226 4.547 4.320 0.001 0.000 0.204 35 K C -0.188 176.346 176.600 -0.109 0.000 1.056 35 K CA -0.054 56.182 56.287 -0.085 0.000 1.069 35 K CB 1.538 34.021 32.500 -0.029 0.000 0.888 35 K HN -0.138 nan 8.250 nan 0.000 0.546 36 V N 4.218 124.021 119.914 -0.185 0.000 2.455 36 V HA 0.110 4.230 4.120 0.001 0.000 0.273 36 V C -2.285 173.678 176.094 -0.218 0.000 1.045 36 V CA -1.828 60.358 62.300 -0.190 0.000 0.976 36 V CB 0.678 32.366 31.823 -0.225 0.000 0.993 36 V HN 0.068 nan 8.190 nan 0.000 0.475 37 P HA -0.041 nan 4.420 nan 0.000 0.260 37 P C -0.113 177.102 177.300 -0.141 0.000 1.185 37 P CA 0.161 63.190 63.100 -0.119 0.000 0.763 37 P CB 0.350 32.002 31.700 -0.080 0.000 0.776 38 V N 3.566 123.397 119.914 -0.138 0.000 2.519 38 V HA 0.157 4.278 4.120 0.001 0.000 0.258 38 V C 0.896 176.936 176.094 -0.091 0.000 0.989 38 V CA 2.000 64.223 62.300 -0.128 0.000 1.170 38 V CB -1.417 30.342 31.823 -0.106 0.000 1.066 38 V HN 0.860 nan 8.190 nan 0.000 0.469 39 A N 4.325 127.091 122.820 -0.091 0.000 3.542 39 A HA 0.006 4.327 4.320 0.001 0.000 0.182 39 A C 1.547 179.095 177.584 -0.060 0.000 1.305 39 A CA 0.512 52.511 52.037 -0.063 0.000 1.229 39 A CB -0.777 18.191 19.000 -0.053 0.000 0.907 39 A HN 0.588 nan 8.150 nan 0.000 0.426 40 E N 0.218 120.375 120.200 -0.072 0.000 2.153 40 E HA -0.129 4.221 4.350 0.001 0.000 0.194 40 E C 2.037 178.591 176.600 -0.077 0.000 0.988 40 E CA 1.334 57.696 56.400 -0.063 0.000 0.811 40 E CB -0.036 29.623 29.700 -0.067 0.000 0.746 40 E HN 0.514 nan 8.360 nan 0.000 0.466 41 R N -0.181 120.224 120.500 -0.158 0.000 2.119 41 R HA -0.014 4.326 4.340 0.001 0.000 0.222 41 R C 2.035 178.296 176.300 -0.066 0.000 1.088 41 R CA 0.766 56.737 56.100 -0.216 0.000 0.984 41 R CB 0.231 30.258 30.300 -0.455 0.000 0.884 41 R HN -0.093 nan 8.270 nan 0.000 0.447 42 K N -0.776 119.586 120.400 -0.063 0.000 2.228 42 K HA 0.039 4.360 4.320 0.001 0.000 0.202 42 K C 1.635 178.231 176.600 -0.008 0.000 1.051 42 K CA 1.124 57.393 56.287 -0.029 0.000 0.960 42 K CB -0.051 32.425 32.500 -0.038 0.000 0.743 42 K HN 0.243 nan 8.250 nan 0.000 0.458 43 G N 0.229 109.024 108.800 -0.009 0.000 3.088 43 G HA2 0.077 4.037 3.960 0.001 0.000 0.212 43 G HA3 0.077 4.037 3.960 0.001 0.000 0.212 43 G C 1.375 176.288 174.900 0.021 0.000 1.173 43 G CA 0.572 45.674 45.100 0.002 0.000 0.779 43 G HN 0.259 nan 8.290 nan 0.000 0.540 44 A N 0.865 123.714 122.820 0.048 0.000 1.968 44 A HA 0.391 4.712 4.320 0.001 0.000 0.217 44 A C 2.663 180.279 177.584 0.054 0.000 1.169 44 A CA 1.747 53.831 52.037 0.078 0.000 0.638 44 A CB -0.352 18.770 19.000 0.202 0.000 0.812 44 A HN 0.544 nan 8.150 nan 0.000 0.446 45 A N -0.300 122.546 122.820 0.043 0.000 1.929 45 A HA -0.058 4.263 4.320 0.001 0.000 0.216 45 A C 1.940 179.539 177.584 0.025 0.000 1.176 45 A CA 1.904 53.955 52.037 0.023 0.000 0.628 45 A CB -0.342 18.662 19.000 0.006 0.000 0.816 45 A HN 0.482 nan 8.150 nan 0.000 0.444 46 E N 0.289 120.501 120.200 0.021 0.000 2.106 46 E HA -0.169 4.182 4.350 0.001 0.000 0.192 46 E C 1.884 178.502 176.600 0.030 0.000 0.984 46 E CA 1.486 57.898 56.400 0.021 0.000 0.806 46 E CB -0.266 29.441 29.700 0.012 0.000 0.750 46 E HN 0.686 nan 8.360 nan 0.000 0.458 47 E N -0.560 119.658 120.200 0.029 0.000 2.085 47 E HA -0.164 4.186 4.350 0.001 0.000 0.194 47 E C 1.872 178.506 176.600 0.057 0.000 0.994 47 E CA 1.462 57.879 56.400 0.028 0.000 0.801 47 E CB 0.101 29.806 29.700 0.009 0.000 0.743 47 E HN 0.192 nan 8.360 nan 0.000 0.453 48 V N 1.066 121.030 119.914 0.082 0.000 2.548 48 V HA -0.199 3.922 4.120 0.001 0.000 0.249 48 V C 2.391 178.579 176.094 0.157 0.000 1.055 48 V CA 1.756 64.150 62.300 0.156 0.000 1.065 48 V CB -0.401 31.538 31.823 0.193 0.000 0.681 48 V HN 0.222 nan 8.190 nan 0.000 0.462 49 K N 0.142 120.600 120.400 0.097 0.000 2.097 49 K HA -0.162 4.159 4.320 0.001 0.000 0.205 49 K C 2.293 178.944 176.600 0.085 0.000 1.050 49 K CA 1.248 57.583 56.287 0.080 0.000 0.938 49 K CB -0.070 32.456 32.500 0.043 0.000 0.718 49 K HN 0.316 nan 8.250 nan 0.000 0.442 50 K N 0.492 120.936 120.400 0.073 0.000 2.057 50 K HA -0.161 4.160 4.320 0.001 0.000 0.207 50 K C 2.096 178.750 176.600 0.090 0.000 1.049 50 K CA 1.131 57.455 56.287 0.061 0.000 0.931 50 K CB -0.105 32.419 32.500 0.040 0.000 0.714 50 K HN 0.098 nan 8.250 nan 0.000 0.440 51 L N 0.988 122.294 121.223 0.139 0.000 2.156 51 L HA -0.057 4.284 4.340 0.001 0.000 0.208 51 L C 1.776 178.891 176.870 0.407 0.000 1.095 51 L CA 1.370 56.347 54.840 0.229 0.000 0.770 51 L CB -0.023 42.156 42.059 0.199 0.000 0.914 51 L HN 0.110 nan 8.230 nan 0.000 0.439 52 I N -0.975 119.797 120.570 0.337 0.000 2.584 52 I HA -0.150 4.020 4.170 0.001 0.000 0.255 52 I C 2.127 178.331 176.117 0.145 0.000 1.145 52 I CA 0.734 62.201 61.300 0.279 0.000 1.462 52 I CB -0.149 37.967 38.000 0.194 0.000 1.102 52 I HN 0.278 nan 8.210 nan 0.000 0.433 53 E N 0.720 120.984 120.200 0.107 0.000 2.216 53 E HA -0.196 4.155 4.350 0.001 0.000 0.192 53 E C 2.043 178.663 176.600 0.034 0.000 0.988 53 E CA 0.530 56.963 56.400 0.054 0.000 0.834 53 E CB 0.112 29.834 29.700 0.036 0.000 0.772 53 E HN 0.308 nan 8.360 nan 0.000 0.479 54 K N 0.580 121.000 120.400 0.033 0.000 2.103 54 K HA -0.113 4.208 4.320 0.001 0.000 0.204 54 K C 0.455 176.937 176.600 -0.196 0.000 1.052 54 K CA 1.060 57.296 56.287 -0.085 0.000 0.945 54 K CB 0.050 32.475 32.500 -0.125 0.000 0.722 54 K HN 0.184 nan 8.250 nan 0.000 0.443 55 H N 0.316 119.439 119.070 0.088 0.000 2.655 55 H HA 0.175 4.731 4.556 0.001 0.000 0.309 55 H C 0.725 176.045 175.328 -0.013 0.000 1.180 55 H CA -0.215 55.862 56.048 0.048 0.000 1.087 55 H CB 0.678 30.482 29.762 0.071 0.000 1.494 55 H HN 0.095 nan 8.280 nan 0.000 0.515 56 K N 0.325 120.759 120.400 0.056 0.000 2.074 56 K HA -0.156 4.164 4.320 0.001 0.000 0.209 56 K C 0.395 177.012 176.600 0.029 0.000 1.048 56 K CA 1.550 57.853 56.287 0.028 0.000 0.926 56 K CB 0.219 32.728 32.500 0.016 0.000 0.713 56 K HN 0.495 nan 8.250 nan 0.000 0.444 57 D N -0.958 119.470 120.400 0.046 0.000 2.433 57 D HA 0.040 4.680 4.640 0.001 0.000 0.211 57 D C 0.898 177.247 176.300 0.083 0.000 1.114 57 D CA 0.082 54.116 54.000 0.057 0.000 0.837 57 D CB 0.352 41.182 40.800 0.050 0.000 0.984 57 D HN 0.140 nan 8.370 nan 0.000 0.505 58 N N 0.462 119.224 118.700 0.104 0.000 2.420 58 N HA 0.003 4.744 4.740 0.001 0.000 0.185 58 N C 1.046 176.572 175.510 0.025 0.000 1.033 58 N CA 0.675 53.797 53.050 0.120 0.000 0.879 58 N CB 0.910 39.551 38.487 0.256 0.000 1.071 58 N HN 0.121 nan 8.380 nan 0.000 0.437 59 V N -1.638 118.240 119.914 -0.060 0.000 3.156 59 V HA 0.662 4.783 4.120 0.001 0.000 0.311 59 V C -0.898 175.063 176.094 -0.220 0.000 1.208 59 V CA -1.188 60.992 62.300 -0.200 0.000 1.063 59 V CB 2.143 33.729 31.823 -0.395 0.000 1.098 59 V HN -0.038 nan 8.190 nan 0.000 0.452 60 L N 1.335 122.404 121.223 -0.257 0.000 2.333 60 L HA 0.815 5.156 4.340 0.001 0.000 0.280 60 L C -0.773 175.929 176.870 -0.279 0.000 1.004 60 L CA -0.218 54.487 54.840 -0.225 0.000 0.820 60 L CB 1.645 43.600 42.059 -0.174 0.000 1.247 60 L HN 0.667 nan 8.230 nan 0.000 0.416 61 V N 3.809 123.568 119.914 -0.257 0.000 2.483 61 V HA 0.558 4.678 4.120 0.001 0.000 0.295 61 V C -0.734 175.272 176.094 -0.147 0.000 1.035 61 V CA -0.692 61.480 62.300 -0.213 0.000 0.896 61 V CB 1.638 33.344 31.823 -0.195 0.000 0.986 61 V HN 0.688 nan 8.190 nan 0.000 0.447 62 D N 3.654 123.961 120.400 -0.156 0.000 2.649 62 D HA 0.532 5.172 4.640 0.001 0.000 0.249 62 D C -1.251 174.687 176.300 -0.603 0.000 1.112 62 D CA -0.390 53.406 54.000 -0.341 0.000 0.850 62 D CB 3.050 43.711 40.800 -0.233 0.000 1.399 62 D HN 0.258 nan 8.370 nan 0.000 0.503 63 L N 2.980 123.693 121.223 -0.850 0.000 2.362 63 L HA 0.474 4.815 4.340 0.001 0.000 0.275 63 L C -1.685 174.563 176.870 -1.038 0.000 0.998 63 L CA -0.632 53.643 54.840 -0.940 0.000 0.820 63 L CB 1.105 42.738 42.059 -0.709 0.000 1.270 63 L HN 0.287 nan 8.230 nan 0.000 0.415 64 Y N 4.066 124.067 120.300 -0.499 0.000 2.545 64 Y HA 0.648 5.198 4.550 0.001 0.000 0.348 64 Y C -0.785 174.968 175.900 -0.245 0.000 1.002 64 Y CA -1.064 56.780 58.100 -0.427 0.000 1.039 64 Y CB 1.869 39.871 38.460 -0.763 0.000 1.271 64 Y HN 0.457 nan 8.280 nan 0.000 0.467 65 L N 1.905 123.190 121.223 0.104 0.000 2.298 65 L HA 0.497 4.837 4.340 0.001 0.000 0.284 65 L C 0.551 177.533 176.870 0.186 0.000 1.013 65 L CA 0.089 55.018 54.840 0.147 0.000 0.824 65 L CB 1.092 43.242 42.059 0.151 0.000 1.221 65 L HN 0.874 nan 8.230 nan 0.000 0.418 66 T N 0.466 115.152 114.554 0.221 0.000 3.010 66 T HA 0.212 4.563 4.350 0.001 0.000 0.257 66 T C 0.936 175.725 174.700 0.148 0.000 1.020 66 T CA -0.305 61.923 62.100 0.213 0.000 0.938 66 T CB -0.166 68.873 68.868 0.285 0.000 1.049 66 T HN 0.484 nan 8.240 nan 0.000 0.522 67 R N 1.177 121.763 120.500 0.144 0.000 2.538 67 R HA 0.370 4.710 4.340 0.001 0.000 0.282 67 R C 1.532 177.884 176.300 0.087 0.000 1.009 67 R CA 1.593 57.758 56.100 0.109 0.000 1.063 67 R CB -0.438 29.932 30.300 0.117 0.000 0.945 67 R HN 0.475 nan 8.270 nan 0.000 0.414 68 G N 3.080 111.918 108.800 0.064 0.000 2.199 68 G HA2 -0.274 3.687 3.960 0.001 0.000 0.254 68 G HA3 -0.274 3.687 3.960 0.001 0.000 0.254 68 G C 0.413 175.341 174.900 0.046 0.000 0.982 68 G CA 0.381 45.513 45.100 0.053 0.000 0.632 68 G HN 0.569 nan 8.290 nan 0.000 0.529 69 L N -0.716 120.538 121.223 0.052 0.000 2.878 69 L HA 0.420 4.760 4.340 0.001 0.000 0.253 69 L C 0.104 176.987 176.870 0.022 0.000 1.135 69 L CA 0.099 54.963 54.840 0.040 0.000 0.943 69 L CB 0.537 42.633 42.059 0.062 0.000 1.307 69 L HN 0.032 nan 8.230 nan 0.000 0.545 70 E N -0.423 119.789 120.200 0.020 0.000 2.275 70 E HA 0.266 4.617 4.350 0.001 0.000 0.270 70 E C 0.214 176.789 176.600 -0.041 0.000 0.882 70 E CA -0.130 56.265 56.400 -0.008 0.000 0.758 70 E CB 2.117 31.820 29.700 0.005 0.000 1.195 70 E HN -0.109 nan 8.360 nan 0.000 0.419 71 T N 1.154 115.671 114.554 -0.062 0.000 2.684 71 T HA -0.149 4.202 4.350 0.001 0.000 0.267 71 T C 0.924 175.510 174.700 -0.190 0.000 1.036 71 T CA 1.382 63.425 62.100 -0.094 0.000 1.148 71 T CB -0.077 68.746 68.868 -0.074 0.000 0.863 71 T HN 0.344 nan 8.240 nan 0.000 0.436 72 N N 1.498 120.077 118.700 -0.202 0.000 2.376 72 N HA 0.293 5.034 4.740 0.001 0.000 0.249 72 N C -0.708 174.625 175.510 -0.296 0.000 1.140 72 N CA -0.362 52.473 53.050 -0.360 0.000 0.870 72 N CB 0.422 38.812 38.487 -0.162 0.000 1.124 72 N HN 0.408 nan 8.380 nan 0.000 0.505 73 S N -2.280 113.299 115.700 -0.202 0.000 2.633 73 S HA 0.269 4.740 4.470 0.001 0.000 0.271 73 S C -0.867 173.733 174.600 0.000 0.000 1.112 73 S CA -0.871 57.273 58.200 -0.093 0.000 0.828 73 S CB 1.555 64.757 63.200 0.003 0.000 1.086 73 S HN -0.134 nan 8.310 nan 0.000 0.461 74 D N -0.275 120.164 120.400 0.065 0.000 2.531 74 D HA 0.330 4.970 4.640 0.001 0.000 0.263 74 D C 0.211 176.711 176.300 0.333 0.000 1.057 74 D CA 0.976 55.090 54.000 0.188 0.000 0.909 74 D CB 0.515 41.450 40.800 0.226 0.000 1.236 74 D HN 0.553 nan 8.370 nan 0.000 0.494 75 F N 0.301 120.347 119.950 0.159 0.000 2.692 75 F HA 0.689 5.216 4.527 0.001 0.000 0.320 75 F C -1.366 174.629 175.800 0.326 0.000 1.123 75 F CA -1.848 56.226 58.000 0.122 0.000 0.961 75 F CB 1.004 39.974 39.000 -0.049 0.000 1.383 75 F HN -0.202 nan 8.300 nan 0.000 0.483 76 F N -0.844 119.234 119.950 0.213 0.000 2.654 76 F HA 0.780 5.307 4.527 0.001 0.000 0.308 76 F C -2.246 173.649 175.800 0.158 0.000 1.108 76 F CA -1.873 56.248 58.000 0.203 0.000 0.957 76 F CB 1.170 40.302 39.000 0.220 0.000 1.309 76 F HN 0.454 nan 8.300 nan 0.000 0.446 77 F N 2.026 122.223 119.950 0.411 0.000 2.379 77 F HA 0.617 5.144 4.527 0.001 0.000 0.332 77 F C 0.331 176.258 175.800 0.212 0.000 1.096 77 F CA -0.516 57.598 58.000 0.189 0.000 1.105 77 F CB 1.622 40.660 39.000 0.065 0.000 1.189 77 F HN 0.614 nan 8.300 nan 0.000 0.515 78 R N 4.131 124.744 120.500 0.189 0.000 2.388 78 R HA 0.486 4.827 4.340 0.001 0.000 0.314 78 R C -1.651 174.503 176.300 -0.243 0.000 0.959 78 R CA -0.569 55.372 56.100 -0.264 0.000 0.851 78 R CB 0.555 30.663 30.300 -0.319 0.000 1.168 78 R HN 0.491 nan 8.270 nan 0.000 0.472 79 I N 3.117 123.500 120.570 -0.313 0.000 2.437 79 I HA 0.352 4.522 4.170 0.001 0.000 0.298 79 I C -0.441 175.503 176.117 -0.289 0.000 0.984 79 I CA -1.068 60.073 61.300 -0.265 0.000 1.214 79 I CB 1.618 39.499 38.000 -0.198 0.000 1.365 79 I HN 0.635 nan 8.210 nan 0.000 0.469 80 N N 3.539 122.094 118.700 -0.241 0.000 2.346 80 N HA 0.754 5.495 4.740 0.001 0.000 0.289 80 N C -1.056 174.341 175.510 -0.189 0.000 1.027 80 N CA -0.419 52.519 53.050 -0.186 0.000 0.864 80 N CB 2.384 40.780 38.487 -0.151 0.000 1.370 80 N HN 0.784 nan 8.380 nan 0.000 0.481 81 A N 1.017 123.768 122.820 -0.115 0.000 2.498 81 A HA 0.426 4.746 4.320 0.001 0.000 0.298 81 A C -0.670 176.906 177.584 -0.014 0.000 1.075 81 A CA -0.526 51.457 52.037 -0.089 0.000 0.714 81 A CB 0.514 19.516 19.000 0.002 0.000 1.299 81 A HN 0.707 nan 8.150 nan 0.000 0.407 82 Y N 0.213 120.585 120.300 0.120 0.000 2.352 82 Y HA 0.019 4.570 4.550 0.001 0.000 0.292 82 Y C 0.598 176.678 175.900 0.299 0.000 1.136 82 Y CA 1.511 59.690 58.100 0.130 0.000 1.227 82 Y CB 0.338 38.840 38.460 0.071 0.000 0.991 82 Y HN 0.610 nan 8.280 nan 0.000 0.545 83 D N -1.064 119.585 120.400 0.416 0.000 2.502 83 D HA 0.166 4.807 4.640 0.001 0.000 0.249 83 D C 0.512 176.876 176.300 0.107 0.000 1.092 83 D CA -0.377 53.811 54.000 0.313 0.000 0.839 83 D CB 1.833 42.742 40.800 0.182 0.000 1.264 83 D HN -0.031 nan 8.370 nan 0.000 0.511 84 L N 4.194 125.251 121.223 -0.278 0.000 2.141 84 L HA 0.050 4.391 4.340 0.001 0.000 0.209 84 L C 1.932 178.669 176.870 -0.221 0.000 1.094 84 L CA 2.055 56.589 54.840 -0.511 0.000 0.763 84 L CB -0.429 41.019 42.059 -1.018 0.000 0.908 84 L HN 0.527 nan 8.230 nan 0.000 0.437 85 A N -0.207 122.526 122.820 -0.145 0.000 1.892 85 A HA -0.287 4.034 4.320 0.001 0.000 0.218 85 A C 2.328 179.896 177.584 -0.027 0.000 1.188 85 A CA 2.254 54.250 52.037 -0.068 0.000 0.631 85 A CB -0.562 18.418 19.000 -0.034 0.000 0.822 85 A HN 0.514 nan 8.150 nan 0.000 0.447 86 K N -0.334 120.067 120.400 0.002 0.000 2.147 86 K HA -0.006 4.315 4.320 0.001 0.000 0.205 86 K C 2.228 178.820 176.600 -0.013 0.000 1.049 86 K CA 1.001 57.302 56.287 0.023 0.000 0.936 86 K CB -0.309 32.227 32.500 0.060 0.000 0.722 86 K HN 0.468 nan 8.250 nan 0.000 0.446 87 A N 1.356 124.158 122.820 -0.031 0.000 1.902 87 A HA -0.256 4.064 4.320 0.001 0.000 0.217 87 A C 2.180 179.759 177.584 -0.008 0.000 1.181 87 A CA 1.478 53.492 52.037 -0.039 0.000 0.623 87 A CB -0.532 18.435 19.000 -0.055 0.000 0.818 87 A HN 0.352 nan 8.150 nan 0.000 0.443 88 Q N -0.647 119.134 119.800 -0.032 0.000 2.014 88 Q HA -0.203 4.138 4.340 0.001 0.000 0.207 88 Q C 2.120 178.113 176.000 -0.011 0.000 0.993 88 Q CA 2.623 58.412 55.803 -0.023 0.000 0.850 88 Q CB -0.475 28.239 28.738 -0.041 0.000 0.916 88 Q HN 0.600 nan 8.270 nan 0.000 0.417 89 T N 0.955 115.504 114.554 -0.008 0.000 2.592 89 T HA -0.254 4.096 4.350 0.001 0.000 0.267 89 T C 1.337 176.009 174.700 -0.047 0.000 1.060 89 T CA 1.785 63.886 62.100 0.000 0.000 1.167 89 T CB -0.728 68.167 68.868 0.045 0.000 0.863 89 T HN 0.410 nan 8.240 nan 0.000 0.431 90 F N 1.471 121.241 119.950 -0.301 0.000 2.065 90 F HA -0.189 4.339 4.527 0.001 0.000 0.298 90 F C 2.260 177.933 175.800 -0.212 0.000 1.112 90 F CA 1.455 59.195 58.000 -0.434 0.000 1.212 90 F CB -0.369 38.300 39.000 -0.551 0.000 0.975 90 F HN -0.019 nan 8.300 nan 0.000 0.476 91 M N 0.270 119.812 119.600 -0.098 0.000 2.073 91 M HA -0.242 4.239 4.480 0.001 0.000 0.258 91 M C 2.364 178.601 176.300 -0.105 0.000 1.070 91 M CA 1.679 56.902 55.300 -0.127 0.000 1.103 91 M CB -1.552 31.065 32.600 0.029 0.000 1.321 91 M HN 0.176 nan 8.290 nan 0.000 0.405 92 R N -0.102 120.357 120.500 -0.069 0.000 2.159 92 R HA -0.147 4.193 4.340 0.001 0.000 0.237 92 R C 1.913 178.160 176.300 -0.087 0.000 1.131 92 R CA 1.361 57.435 56.100 -0.044 0.000 0.982 92 R CB 0.022 30.307 30.300 -0.025 0.000 0.868 92 R HN 0.497 nan 8.270 nan 0.000 0.453 93 E N -1.123 118.980 120.200 -0.162 0.000 2.230 93 E HA -0.122 4.229 4.350 0.001 0.000 0.192 93 E C 1.343 177.797 176.600 -0.245 0.000 0.987 93 E CA 0.386 56.690 56.400 -0.159 0.000 0.841 93 E CB 0.032 29.692 29.700 -0.066 0.000 0.783 93 E HN 0.263 nan 8.360 nan 0.000 0.481 94 F N 1.988 121.614 119.950 -0.541 0.000 2.113 94 F HA -0.096 4.432 4.527 0.001 0.000 0.297 94 F C 1.969 177.595 175.800 -0.291 0.000 1.103 94 F CA 1.383 59.067 58.000 -0.528 0.000 1.248 94 F CB 0.092 38.597 39.000 -0.825 0.000 0.999 94 F HN -0.227 nan 8.300 nan 0.000 0.475 95 R N -0.535 119.827 120.500 -0.229 0.000 2.293 95 R HA -0.065 4.276 4.340 0.001 0.000 0.219 95 R C 1.772 177.960 176.300 -0.186 0.000 1.091 95 R CA 1.012 57.008 56.100 -0.173 0.000 1.004 95 R CB -0.519 29.830 30.300 0.082 0.000 0.865 95 R HN 0.192 nan 8.270 nan 0.000 0.469 96 S N -0.239 115.346 115.700 -0.192 0.000 2.557 96 S HA 0.058 4.528 4.470 0.001 0.000 0.223 96 S C 0.373 174.866 174.600 -0.177 0.000 0.969 96 S CA -0.051 58.064 58.200 -0.141 0.000 0.927 96 S CB 0.516 63.663 63.200 -0.088 0.000 0.806 96 S HN 0.153 nan 8.310 nan 0.000 0.489 97 T N 1.164 115.531 114.554 -0.311 0.000 2.882 97 T HA 0.139 4.489 4.350 0.001 0.000 0.287 97 T C 1.505 176.049 174.700 -0.261 0.000 1.014 97 T CA -0.003 61.909 62.100 -0.313 0.000 1.049 97 T CB 1.110 69.688 68.868 -0.484 0.000 1.001 97 T HN 0.157 nan 8.240 nan 0.000 0.525 98 T N 2.425 116.898 114.554 -0.134 0.000 2.699 98 T HA -0.141 4.210 4.350 0.001 0.000 0.268 98 T C 2.058 176.770 174.700 0.021 0.000 1.036 98 T CA 1.713 63.807 62.100 -0.010 0.000 1.147 98 T CB -0.266 68.639 68.868 0.063 0.000 0.862 98 T HN 0.518 nan 8.240 nan 0.000 0.446 99 V N 1.199 121.025 119.914 -0.147 0.000 2.379 99 V HA 0.020 4.140 4.120 0.001 0.000 0.245 99 V C 2.914 178.768 176.094 -0.400 0.000 1.044 99 V CA 1.710 63.808 62.300 -0.337 0.000 1.036 99 V CB -1.518 30.058 31.823 -0.411 0.000 0.664 99 V HN 0.547 nan 8.190 nan 0.000 0.453 100 G N -0.199 108.151 108.800 -0.750 0.000 2.422 100 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 100 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 100 G C 1.642 176.416 174.900 -0.211 0.000 1.140 100 G CA 0.544 45.242 45.100 -0.669 0.000 0.775 100 G HN 0.477 nan 8.290 nan 0.000 0.545 101 K N 0.024 120.332 120.400 -0.153 0.000 2.211 101 K HA -0.010 4.311 4.320 0.001 0.000 0.203 101 K C 0.998 177.629 176.600 0.051 0.000 1.050 101 K CA 0.876 57.147 56.287 -0.028 0.000 0.945 101 K CB -0.041 32.454 32.500 -0.008 0.000 0.732 101 K HN 0.335 nan 8.250 nan 0.000 0.451 102 N N -0.236 118.509 118.700 0.074 0.000 2.275 102 N HA 0.157 4.898 4.740 0.001 0.000 0.236 102 N C -1.053 174.529 175.510 0.121 0.000 1.154 102 N CA -0.433 52.717 53.050 0.166 0.000 0.866 102 N CB 1.385 40.118 38.487 0.410 0.000 1.093 102 N HN 0.012 nan 8.380 nan 0.000 0.515 103 A N 0.279 123.182 122.820 0.139 0.000 2.475 103 A HA 0.460 4.781 4.320 0.001 0.000 0.301 103 A C -1.559 176.212 177.584 0.312 0.000 1.059 103 A CA -0.784 51.399 52.037 0.243 0.000 0.710 103 A CB 1.436 20.643 19.000 0.346 0.000 1.288 103 A HN -0.018 nan 8.150 nan 0.000 0.408 104 D N 1.296 121.869 120.400 0.289 0.000 2.225 104 D HA 0.391 5.032 4.640 0.001 0.000 0.248 104 D C 0.025 176.422 176.300 0.160 0.000 1.096 104 D CA 0.018 54.141 54.000 0.203 0.000 0.863 104 D CB 1.841 42.739 40.800 0.163 0.000 1.156 104 D HN 0.201 nan 8.370 nan 0.000 0.450 105 V N 2.968 122.810 119.914 -0.120 0.000 2.572 105 V HA -0.024 4.097 4.120 0.001 0.000 0.291 105 V C 0.747 176.678 176.094 -0.272 0.000 1.039 105 V CA 0.445 62.477 62.300 -0.446 0.000 1.055 105 V CB 0.393 31.899 31.823 -0.529 0.000 0.969 105 V HN 0.527 nan 8.190 nan 0.000 0.482 106 F N 1.160 120.937 119.950 -0.289 0.000 2.746 106 F HA 0.398 4.925 4.527 0.001 0.000 0.313 106 F C 1.004 176.711 175.800 -0.156 0.000 1.095 106 F CA 0.111 58.011 58.000 -0.168 0.000 1.224 106 F CB 0.828 39.758 39.000 -0.116 0.000 1.060 106 F HN 0.397 nan 8.300 nan 0.000 0.584 107 E N -0.231 119.932 120.200 -0.061 0.000 2.354 107 E HA 0.387 4.738 4.350 0.001 0.000 0.283 107 E C -1.228 175.312 176.600 -0.100 0.000 0.938 107 E CA -0.155 56.202 56.400 -0.072 0.000 0.777 107 E CB 2.370 32.036 29.700 -0.056 0.000 1.222 107 E HN -0.162 nan 8.360 nan 0.000 0.423 108 T N 2.287 116.801 114.554 -0.068 0.000 2.952 108 T HA 0.644 4.995 4.350 0.001 0.000 0.305 108 T C -0.567 174.135 174.700 0.004 0.000 1.064 108 T CA -0.586 61.497 62.100 -0.029 0.000 1.008 108 T CB 1.070 69.906 68.868 -0.054 0.000 1.078 108 T HN 0.232 nan 8.240 nan 0.000 0.459 109 L N 2.314 123.575 121.223 0.064 0.000 2.476 109 L HA 0.661 5.002 4.340 0.001 0.000 0.269 109 L C -0.849 176.092 176.870 0.117 0.000 0.965 109 L CA -1.071 53.810 54.840 0.069 0.000 0.845 109 L CB 2.076 44.154 42.059 0.032 0.000 1.259 109 L HN 0.392 nan 8.230 nan 0.000 0.403 110 V N 1.576 121.534 119.914 0.073 0.000 2.483 110 V HA 0.921 5.042 4.120 0.001 0.000 0.295 110 V C 0.432 176.597 176.094 0.119 0.000 1.035 110 V CA -0.360 61.988 62.300 0.080 0.000 0.896 110 V CB 1.532 33.379 31.823 0.040 0.000 0.986 110 V HN 0.871 nan 8.190 nan 0.000 0.447 111 G N 1.981 110.876 108.800 0.159 0.000 2.690 111 G HA2 0.616 4.577 3.960 0.001 0.000 0.293 111 G HA3 0.616 4.577 3.960 0.001 0.000 0.293 111 G C -1.853 173.264 174.900 0.361 0.000 1.399 111 G CA -0.599 44.651 45.100 0.249 0.000 0.890 111 G HN 0.611 nan 8.290 nan 0.000 0.485 112 V N -0.211 119.928 119.914 0.375 0.000 2.769 112 V HA 0.775 4.895 4.120 0.001 0.000 0.312 112 V C 0.225 176.519 176.094 0.333 0.000 1.058 112 V CA -0.416 62.027 62.300 0.238 0.000 0.952 112 V CB 2.192 34.033 31.823 0.030 0.000 1.019 112 V HN 0.808 nan 8.190 nan 0.000 0.445 113 T N 5.862 120.534 114.554 0.198 0.000 2.882 113 T HA 0.529 4.879 4.350 0.001 0.000 0.287 113 T C -0.551 174.187 174.700 0.063 0.000 0.992 113 T CA -0.277 61.925 62.100 0.170 0.000 1.076 113 T CB 0.485 69.401 68.868 0.081 0.000 0.961 113 T HN 0.726 nan 8.240 nan 0.000 0.490 114 K N 2.878 123.310 120.400 0.053 0.000 2.509 114 K HA 0.538 4.858 4.320 0.001 0.000 0.266 114 K C -2.493 174.074 176.600 -0.054 0.000 0.987 114 K CA -1.805 54.423 56.287 -0.097 0.000 0.868 114 K CB 1.335 33.611 32.500 -0.373 0.000 1.421 114 K HN 0.328 nan 8.250 nan 0.000 0.444 115 P HA 0.082 nan 4.420 nan 0.000 0.274 115 P C -0.702 176.582 177.300 -0.028 0.000 1.264 115 P CA -0.413 62.666 63.100 -0.035 0.000 0.795 115 P CB 0.387 32.062 31.700 -0.042 0.000 1.064 116 L N 1.785 123.004 121.223 -0.007 0.000 2.418 116 L HA 0.079 4.420 4.340 0.001 0.000 0.274 116 L C 1.470 178.310 176.870 -0.049 0.000 1.135 116 L CA 0.046 54.890 54.840 0.007 0.000 0.870 116 L CB 0.055 42.133 42.059 0.032 0.000 1.154 116 L HN 0.322 nan 8.230 nan 0.000 0.462 117 N N 1.832 120.469 118.700 -0.105 0.000 2.368 117 N HA -0.060 4.681 4.740 0.001 0.000 0.176 117 N C 0.858 176.107 175.510 -0.435 0.000 1.021 117 N CA 1.218 54.070 53.050 -0.330 0.000 0.888 117 N CB 0.272 38.449 38.487 -0.517 0.000 0.995 117 N HN 0.538 nan 8.380 nan 0.000 0.437 118 Y N -0.012 120.321 120.300 0.055 0.000 2.740 118 Y HA 0.349 4.899 4.550 0.000 0.000 0.257 118 Y C 0.871 176.793 175.900 0.037 0.000 1.064 118 Y CA -0.257 57.869 58.100 0.043 0.000 1.351 118 Y CB 0.246 38.733 38.460 0.045 0.000 1.439 118 Y HN -0.170 nan 8.280 nan 0.000 0.488 119 I N 2.460 123.157 120.570 0.210 0.000 2.664 119 I HA 0.146 4.317 4.170 0.001 0.000 0.291 119 I C 0.442 176.613 176.117 0.089 0.000 1.120 119 I CA -0.211 61.169 61.300 0.134 0.000 1.503 119 I CB -2.004 36.071 38.000 0.126 0.000 1.506 119 I HN 0.109 nan 8.210 nan 0.000 0.621 120 S N 1.151 116.893 115.700 0.071 0.000 2.707 120 S HA 0.354 4.825 4.470 0.001 0.000 0.276 120 S C 1.163 175.787 174.600 0.040 0.000 1.179 120 S CA -0.687 57.540 58.200 0.045 0.000 0.992 120 S CB 2.144 65.359 63.200 0.026 0.000 1.030 120 S HN 0.393 nan 8.310 nan 0.000 0.554 121 K N -0.016 120.402 120.400 0.031 0.000 2.147 121 K HA -0.145 4.176 4.320 0.001 0.000 0.205 121 K C 0.870 177.485 176.600 0.025 0.000 1.049 121 K CA 1.723 58.027 56.287 0.027 0.000 0.936 121 K CB -0.258 32.255 32.500 0.022 0.000 0.722 121 K HN 0.596 nan 8.250 nan 0.000 0.446 122 D N 0.078 120.491 120.400 0.022 0.000 2.137 122 D HA -0.068 4.573 4.640 0.001 0.000 0.202 122 D C 1.604 177.919 176.300 0.025 0.000 0.970 122 D CA 1.151 55.162 54.000 0.019 0.000 0.837 122 D CB 0.191 40.999 40.800 0.013 0.000 0.981 122 D HN 0.154 nan 8.370 nan 0.000 0.475 123 K N -0.446 119.975 120.400 0.033 0.000 2.166 123 K HA 0.112 4.433 4.320 0.001 0.000 0.201 123 K C 0.561 177.191 176.600 0.051 0.000 1.052 123 K CA 0.360 56.674 56.287 0.045 0.000 0.969 123 K CB 0.492 33.028 32.500 0.060 0.000 0.761 123 K HN -0.156 nan 8.250 nan 0.000 0.459 124 S N 0.769 116.501 115.700 0.054 0.000 2.317 124 S HA 0.230 4.700 4.470 0.001 0.000 0.144 124 S C -2.355 172.272 174.600 0.045 0.000 1.660 124 S CA -1.441 56.790 58.200 0.053 0.000 1.273 124 S CB 0.693 63.935 63.200 0.070 0.000 1.330 124 S HN -0.079 nan 8.310 nan 0.000 0.395 125 P HA 0.021 nan 4.420 nan 0.000 0.216 125 P C 1.652 178.970 177.300 0.031 0.000 1.153 125 P CA 1.268 64.386 63.100 0.031 0.000 0.848 125 P CB -0.182 31.533 31.700 0.024 0.000 0.787 126 G N 0.225 109.042 108.800 0.029 0.000 2.402 126 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 126 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 126 G C 1.662 176.581 174.900 0.032 0.000 1.162 126 G CA 0.413 45.529 45.100 0.027 0.000 0.777 126 G HN 0.207 nan 8.290 nan 0.000 0.539 127 L N 0.571 121.817 121.223 0.038 0.000 2.141 127 L HA -0.058 4.283 4.340 0.001 0.000 0.209 127 L C 2.665 179.566 176.870 0.052 0.000 1.094 127 L CA 0.833 55.700 54.840 0.046 0.000 0.763 127 L CB -0.375 41.717 42.059 0.055 0.000 0.908 127 L HN 0.288 nan 8.230 nan 0.000 0.437 128 N N 0.518 119.248 118.700 0.051 0.000 2.069 128 N HA -0.235 4.506 4.740 0.001 0.000 0.191 128 N C 1.888 177.424 175.510 0.045 0.000 1.031 128 N CA 1.611 54.692 53.050 0.051 0.000 0.852 128 N CB 0.114 38.629 38.487 0.046 0.000 1.018 128 N HN 0.335 nan 8.380 nan 0.000 0.423 129 A N 0.646 123.488 122.820 0.037 0.000 1.877 129 A HA -0.039 4.282 4.320 0.001 0.000 0.216 129 A C 2.387 179.991 177.584 0.033 0.000 1.186 129 A CA 2.018 54.074 52.037 0.032 0.000 0.620 129 A CB -1.500 17.515 19.000 0.026 0.000 0.822 129 A HN 0.499 nan 8.150 nan 0.000 0.443 130 G N -0.196 108.624 108.800 0.033 0.000 2.469 130 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 130 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 130 G C 1.484 176.408 174.900 0.040 0.000 1.150 130 G CA 1.406 46.525 45.100 0.031 0.000 0.763 130 G HN 0.467 nan 8.290 nan 0.000 0.561 131 L N 1.845 123.098 121.223 0.051 0.000 1.948 131 L HA 0.019 4.360 4.340 0.001 0.000 0.212 131 L C 2.545 179.452 176.870 0.061 0.000 1.074 131 L CA 2.460 57.338 54.840 0.064 0.000 0.753 131 L CB -0.869 41.233 42.059 0.071 0.000 0.888 131 L HN 0.275 nan 8.230 nan 0.000 0.432 132 S N -0.802 114.931 115.700 0.054 0.000 3.544 132 S HA 0.166 4.637 4.470 0.001 0.000 0.227 132 S C 0.340 174.966 174.600 0.043 0.000 1.387 132 S CA 0.127 58.357 58.200 0.050 0.000 1.182 132 S CB -1.308 61.919 63.200 0.045 0.000 1.243 132 S HN 0.593 nan 8.310 nan 0.000 0.467 133 S N -0.845 114.880 115.700 0.043 0.000 2.645 133 S HA 0.657 5.128 4.470 0.001 0.000 0.168 133 S C -0.401 174.217 174.600 0.030 0.000 0.988 133 S CA -0.171 58.050 58.200 0.034 0.000 1.132 133 S CB -0.112 63.104 63.200 0.027 0.000 1.691 133 S HN 1.713 nan 8.310 nan 0.000 0.457 134 A N 0.463 123.305 122.820 0.037 0.000 2.606 134 A HA 0.680 5.000 4.320 0.001 0.000 0.303 134 A C -0.520 177.095 177.584 0.052 0.000 0.981 134 A CA 0.031 52.086 52.037 0.031 0.000 0.742 134 A CB 0.374 19.383 19.000 0.016 0.000 1.229 134 A HN 1.371 nan 8.150 nan 0.000 0.401 135 T N 0.329 114.916 114.554 0.055 0.000 2.896 135 T HA 0.614 4.965 4.350 0.001 0.000 0.297 135 T C -0.444 174.325 174.700 0.114 0.000 1.108 135 T CA -0.363 61.795 62.100 0.096 0.000 1.004 135 T CB 0.942 69.863 68.868 0.089 0.000 1.159 135 T HN 1.498 nan 8.240 nan 0.000 0.499 136 Y N 2.246 122.578 120.300 0.052 0.000 2.903 136 Y HA 0.361 4.911 4.550 0.001 0.000 0.338 136 Y C 0.455 176.381 175.900 0.044 0.000 1.265 136 Y CA 1.226 59.360 58.100 0.057 0.000 1.532 136 Y CB 0.272 38.770 38.460 0.064 0.000 1.293 136 Y HN 0.698 nan 8.280 nan 0.000 0.609 137 S N 2.713 117.999 115.700 -0.692 0.000 2.667 137 S HA 0.693 5.164 4.470 0.001 0.000 0.292 137 S C 0.129 174.470 174.600 -0.432 0.000 1.126 137 S CA -0.353 57.618 58.200 -0.382 0.000 0.881 137 S CB 1.259 64.322 63.200 -0.229 0.000 1.132 137 S HN 1.422 nan 8.310 nan 0.000 0.492 138 G N 2.456 111.167 108.800 -0.148 0.000 2.581 138 G HA2 -0.210 3.750 3.960 0.001 0.000 0.291 138 G HA3 -0.210 3.750 3.960 0.001 0.000 0.291 138 G C -2.703 172.228 174.900 0.051 0.000 1.277 138 G CA -0.217 44.849 45.100 -0.056 0.000 0.959 138 G HN 0.630 nan 8.290 nan 0.000 0.554 139 P HA 0.525 nan 4.420 nan 0.000 0.271 139 P C 0.094 177.514 177.300 0.199 0.000 1.218 139 P CA 0.424 63.589 63.100 0.108 0.000 0.780 139 P CB 0.583 32.324 31.700 0.069 0.000 0.901 140 A N 4.696 127.591 122.820 0.126 0.000 2.545 140 A HA 0.232 4.553 4.320 0.001 0.000 0.253 140 A C -1.722 175.888 177.584 0.043 0.000 1.074 140 A CA -0.786 51.299 52.037 0.079 0.000 0.760 140 A CB -1.377 17.633 19.000 0.016 0.000 1.005 140 A HN 0.448 nan 8.150 nan 0.000 0.506 141 P HA 0.059 nan 4.420 nan 0.000 0.265 141 P C 0.185 177.419 177.300 -0.110 0.000 1.193 141 P CA 0.180 63.286 63.100 0.010 0.000 0.765 141 P CB 0.655 32.329 31.700 -0.043 0.000 0.823 142 R N 1.490 121.861 120.500 -0.215 0.000 2.237 142 R HA 0.099 4.440 4.340 0.001 0.000 0.195 142 R C 0.113 176.055 176.300 -0.596 0.000 0.956 142 R CA 0.607 56.407 56.100 -0.500 0.000 1.029 142 R CB 0.116 29.950 30.300 -0.777 0.000 0.972 142 R HN 0.517 nan 8.270 nan 0.000 0.493 143 Y N -0.762 119.485 120.300 -0.088 0.000 2.429 143 Y HA 0.403 4.953 4.550 0.001 0.000 0.342 143 Y C -0.216 175.581 175.900 -0.172 0.000 1.004 143 Y CA -1.045 56.984 58.100 -0.119 0.000 1.075 143 Y CB 1.838 40.217 38.460 -0.135 0.000 1.214 143 Y HN -0.351 nan 8.280 nan 0.000 0.455 144 V N 5.441 125.337 119.914 -0.031 0.000 2.513 144 V HA 0.612 4.732 4.120 0.001 0.000 0.299 144 V C -0.984 175.011 176.094 -0.166 0.000 1.035 144 V CA -0.759 61.416 62.300 -0.209 0.000 0.889 144 V CB 1.124 32.690 31.823 -0.429 0.000 0.988 144 V HN 0.609 nan 8.190 nan 0.000 0.440 145 I N 6.762 127.183 120.570 -0.247 0.000 2.466 145 I HA 0.513 4.684 4.170 0.001 0.000 0.289 145 I C -0.678 175.396 176.117 -0.072 0.000 1.026 145 I CA -0.773 60.411 61.300 -0.194 0.000 1.078 145 I CB 1.628 39.382 38.000 -0.410 0.000 1.249 145 I HN 0.216 nan 8.210 nan 0.000 0.429 146 V N 7.187 127.051 119.914 -0.085 0.000 2.409 146 V HA 0.507 4.628 4.120 0.001 0.000 0.291 146 V C -0.119 175.895 176.094 -0.132 0.000 1.020 146 V CA -0.370 61.857 62.300 -0.121 0.000 0.848 146 V CB 2.420 34.094 31.823 -0.248 0.000 0.990 146 V HN 0.515 nan 8.190 nan 0.000 0.430 147 I N 7.818 128.354 120.570 -0.056 0.000 2.439 147 I HA 0.406 4.576 4.170 0.001 0.000 0.283 147 I C -2.493 173.580 176.117 -0.074 0.000 1.023 147 I CA -1.975 59.276 61.300 -0.080 0.000 1.100 147 I CB 2.738 40.686 38.000 -0.086 0.000 1.238 147 I HN 0.431 nan 8.210 nan 0.000 0.445 148 P HA 0.234 nan 4.420 nan 0.000 0.280 148 P C -0.834 176.481 177.300 0.026 0.000 1.244 148 P CA -0.243 62.838 63.100 -0.031 0.000 0.784 148 P CB 1.459 33.130 31.700 -0.049 0.000 0.913 149 V N 3.885 123.866 119.914 0.113 0.000 2.588 149 V HA 0.507 4.627 4.120 0.001 0.000 0.304 149 V C 0.080 176.297 176.094 0.205 0.000 1.042 149 V CA -0.548 61.850 62.300 0.163 0.000 0.877 149 V CB 1.851 33.808 31.823 0.224 0.000 0.996 149 V HN 0.495 nan 8.190 nan 0.000 0.425 150 K N 3.656 124.153 120.400 0.161 0.000 2.471 150 K HA 0.616 4.936 4.320 0.001 0.000 0.252 150 K C -0.949 175.784 176.600 0.220 0.000 0.938 150 K CA -0.658 55.733 56.287 0.175 0.000 0.796 150 K CB 1.758 34.334 32.500 0.127 0.000 1.161 150 K HN 0.638 nan 8.250 nan 0.000 0.425 151 K N 2.313 122.864 120.400 0.251 0.000 2.123 151 K HA 0.235 4.556 4.320 0.001 0.000 0.259 151 K C -0.280 176.491 176.600 0.283 0.000 0.960 151 K CA -1.078 55.295 56.287 0.144 0.000 0.872 151 K CB 0.967 33.277 32.500 -0.317 0.000 1.079 151 K HN 0.761 nan 8.250 nan 0.000 0.440 152 N N 0.814 119.685 118.700 0.285 0.000 2.326 152 N HA -0.010 4.731 4.740 0.001 0.000 0.239 152 N C 0.691 176.465 175.510 0.440 0.000 1.301 152 N CA 0.220 53.467 53.050 0.328 0.000 0.909 152 N CB 0.368 39.013 38.487 0.263 0.000 1.156 152 N HN 0.559 nan 8.380 nan 0.000 0.462 153 A N -0.192 122.858 122.820 0.383 0.000 2.024 153 A HA -0.199 4.122 4.320 0.001 0.000 0.220 153 A C 1.918 179.686 177.584 0.306 0.000 1.164 153 A CA 1.229 53.489 52.037 0.371 0.000 0.643 153 A CB -0.717 18.421 19.000 0.231 0.000 0.806 153 A HN 0.774 nan 8.150 nan 0.000 0.451 154 E N -0.859 119.514 120.200 0.288 0.000 2.077 154 E HA -0.203 4.148 4.350 0.001 0.000 0.193 154 E C 1.827 178.546 176.600 0.197 0.000 0.989 154 E CA 1.100 57.661 56.400 0.268 0.000 0.800 154 E CB -0.369 29.539 29.700 0.347 0.000 0.746 154 E HN 0.912 nan 8.360 nan 0.000 0.452 155 W N 0.315 121.599 121.300 -0.027 0.000 2.333 155 W HA -0.227 4.433 4.660 0.000 0.000 0.316 155 W C 1.439 177.762 176.519 -0.326 0.000 1.215 155 W CA 1.150 58.171 57.345 -0.540 0.000 1.278 155 W CB -0.880 28.169 29.460 -0.685 0.000 1.154 155 W HN 0.114 nan 8.180 nan 0.000 0.486 156 W N 0.759 122.094 121.300 0.058 0.000 2.611 156 W HA -0.116 4.545 4.660 0.001 0.000 0.251 156 W C 1.517 177.976 176.519 -0.099 0.000 1.265 156 W CA 0.680 58.017 57.345 -0.013 0.000 1.295 156 W CB -0.637 28.908 29.460 0.141 0.000 1.129 156 W HN -0.091 nan 8.180 nan 0.000 0.630 157 N N -0.357 118.398 118.700 0.092 0.000 2.322 157 N HA 0.106 4.847 4.740 0.001 0.000 0.194 157 N C 0.328 175.794 175.510 -0.073 0.000 1.126 157 N CA 0.280 53.350 53.050 0.034 0.000 0.845 157 N CB -0.050 38.476 38.487 0.064 0.000 0.976 157 N HN -0.030 nan 8.380 nan 0.000 0.475 158 M N 0.147 119.613 119.600 -0.224 0.000 2.247 158 M HA 0.169 4.650 4.480 0.001 0.000 0.326 158 M C 0.736 176.901 176.300 -0.226 0.000 1.134 158 M CA -0.441 54.686 55.300 -0.288 0.000 1.136 158 M CB 0.913 33.183 32.600 -0.551 0.000 1.454 158 M HN 0.080 nan 8.290 nan 0.000 0.467 159 S N 1.098 116.697 115.700 -0.170 0.000 2.593 159 S HA 0.193 4.664 4.470 0.001 0.000 0.269 159 S C -2.102 172.429 174.600 -0.115 0.000 1.334 159 S CA -1.142 56.995 58.200 -0.105 0.000 1.015 159 S CB 0.308 63.466 63.200 -0.071 0.000 0.912 159 S HN 0.444 nan 8.310 nan 0.000 0.541 160 P HA -0.109 nan 4.420 nan 0.000 0.218 160 P C 0.852 178.167 177.300 0.026 0.000 1.146 160 P CA 1.291 64.409 63.100 0.030 0.000 0.813 160 P CB 0.022 31.747 31.700 0.042 0.000 0.778 161 E N -0.568 119.619 120.200 -0.023 0.000 2.076 161 E HA -0.113 4.238 4.350 0.001 0.000 0.190 161 E C 1.959 178.513 176.600 -0.078 0.000 0.979 161 E CA 0.903 57.288 56.400 -0.025 0.000 0.807 161 E CB -0.643 29.044 29.700 -0.022 0.000 0.761 161 E HN 0.369 nan 8.360 nan 0.000 0.454 162 E N 0.457 120.577 120.200 -0.134 0.000 2.077 162 E HA -0.146 4.204 4.350 0.001 0.000 0.193 162 E C 2.082 178.489 176.600 -0.322 0.000 0.989 162 E CA 0.868 57.149 56.400 -0.198 0.000 0.800 162 E CB -0.030 29.535 29.700 -0.224 0.000 0.746 162 E HN 0.141 nan 8.360 nan 0.000 0.452 163 R N 0.259 120.492 120.500 -0.446 0.000 2.092 163 R HA -0.112 4.228 4.340 0.001 0.000 0.231 163 R C 2.465 178.478 176.300 -0.478 0.000 1.119 163 R CA 0.653 56.342 56.100 -0.685 0.000 0.970 163 R CB -0.354 29.474 30.300 -0.787 0.000 0.864 163 R HN 0.118 nan 8.270 nan 0.000 0.440 164 L N 2.116 123.207 121.223 -0.220 0.000 1.989 164 L HA -0.220 4.120 4.340 0.001 0.000 0.211 164 L C 2.341 179.155 176.870 -0.092 0.000 1.071 164 L CA 1.949 56.734 54.840 -0.092 0.000 0.749 164 L CB -0.569 41.551 42.059 0.102 0.000 0.890 164 L HN 0.029 nan 8.230 nan 0.000 0.431 165 K N -0.943 119.411 120.400 -0.076 0.000 2.074 165 K HA -0.235 4.086 4.320 0.001 0.000 0.209 165 K C 1.885 178.461 176.600 -0.041 0.000 1.048 165 K CA 1.881 58.141 56.287 -0.046 0.000 0.926 165 K CB -0.201 32.274 32.500 -0.042 0.000 0.713 165 K HN 0.334 nan 8.250 nan 0.000 0.444 166 E N -0.002 120.157 120.200 -0.068 0.000 2.152 166 E HA -0.089 4.262 4.350 0.001 0.000 0.192 166 E C 1.914 178.522 176.600 0.014 0.000 0.983 166 E CA 0.870 57.281 56.400 0.018 0.000 0.818 166 E CB -0.029 29.750 29.700 0.133 0.000 0.758 166 E HN 0.395 nan 8.360 nan 0.000 0.467 167 M N 0.306 119.846 119.600 -0.100 0.000 2.349 167 M HA -0.002 4.478 4.480 0.001 0.000 0.266 167 M C 1.731 178.036 176.300 0.008 0.000 1.076 167 M CA 0.874 56.096 55.300 -0.130 0.000 1.126 167 M CB -0.573 31.786 32.600 -0.402 0.000 1.392 167 M HN 0.080 nan 8.290 nan 0.000 0.440 168 E N -0.321 119.885 120.200 0.010 0.000 2.077 168 E HA -0.148 4.202 4.350 0.001 0.000 0.193 168 E C 2.058 178.694 176.600 0.060 0.000 0.989 168 E CA 1.244 57.671 56.400 0.046 0.000 0.800 168 E CB -0.071 29.648 29.700 0.031 0.000 0.746 168 E HN 0.228 nan 8.360 nan 0.000 0.452 169 V N 0.770 120.714 119.914 0.051 0.000 2.407 169 V HA -0.279 3.842 4.120 0.001 0.000 0.248 169 V C 2.199 178.336 176.094 0.072 0.000 1.055 169 V CA 2.211 64.540 62.300 0.048 0.000 1.049 169 V CB -0.627 31.216 31.823 0.034 0.000 0.662 169 V HN 0.346 nan 8.190 nan 0.000 0.455 170 H N 0.676 119.737 119.070 -0.015 0.000 2.289 170 H HA -0.204 4.353 4.556 0.001 0.000 0.296 170 H C 2.375 177.711 175.328 0.014 0.000 1.091 170 H CA 2.556 58.598 56.048 -0.010 0.000 1.274 170 H CB -0.209 29.536 29.762 -0.028 0.000 1.364 170 H HN 0.382 nan 8.280 nan 0.000 0.490 171 T N -0.560 114.107 114.554 0.188 0.000 2.746 171 T HA -0.160 4.191 4.350 0.001 0.000 0.267 171 T C 1.941 176.673 174.700 0.053 0.000 1.039 171 T CA 1.610 63.789 62.100 0.132 0.000 1.142 171 T CB -0.503 68.452 68.868 0.145 0.000 0.866 171 T HN 0.463 nan 8.240 nan 0.000 0.444 172 T N 2.762 117.340 114.554 0.040 0.000 2.555 172 T HA -0.106 4.245 4.350 0.001 0.000 0.264 172 T C -0.390 174.317 174.700 0.013 0.000 1.083 172 T CA 1.695 63.809 62.100 0.023 0.000 1.179 172 T CB -1.383 67.495 68.868 0.016 0.000 0.863 172 T HN 0.398 nan 8.240 nan 0.000 0.412 173 P HA -0.120 nan 4.420 nan 0.000 0.219 173 P C 1.675 179.022 177.300 0.078 0.000 1.146 173 P CA 1.613 64.727 63.100 0.024 0.000 0.808 173 P CB -0.528 31.179 31.700 0.011 0.000 0.779 174 T N -2.279 112.304 114.554 0.049 0.000 2.942 174 T HA -0.032 4.318 4.350 0.001 0.000 0.265 174 T C 2.021 176.804 174.700 0.139 0.000 1.062 174 T CA 0.512 62.681 62.100 0.114 0.000 1.139 174 T CB -1.370 67.496 68.868 -0.004 0.000 0.883 174 T HN 0.031 nan 8.240 nan 0.000 0.468 175 L N 1.041 122.304 121.223 0.066 0.000 2.270 175 L HA -0.078 4.263 4.340 0.001 0.000 0.217 175 L C 3.178 180.042 176.870 -0.010 0.000 1.107 175 L CA 1.125 55.990 54.840 0.041 0.000 0.772 175 L CB -0.827 41.245 42.059 0.022 0.000 0.902 175 L HN 0.424 nan 8.230 nan 0.000 0.439 176 A N -0.906 121.863 122.820 -0.085 0.000 2.014 176 A HA -0.126 4.195 4.320 0.001 0.000 0.218 176 A C 1.577 178.923 177.584 -0.397 0.000 1.163 176 A CA 0.913 52.778 52.037 -0.288 0.000 0.652 176 A CB -0.477 18.247 19.000 -0.460 0.000 0.808 176 A HN 0.447 nan 8.150 nan 0.000 0.449 177 Y N -0.373 119.919 120.300 -0.014 0.000 2.493 177 Y HA 0.309 4.860 4.550 0.001 0.000 0.275 177 Y C 1.492 177.420 175.900 0.048 0.000 1.183 177 Y CA -0.274 57.827 58.100 0.002 0.000 1.258 177 Y CB -0.301 38.145 38.460 -0.024 0.000 1.108 177 Y HN 0.161 nan 8.280 nan 0.000 0.521 178 L N -0.442 120.855 121.223 0.123 0.000 2.201 178 L HA -0.162 4.179 4.340 0.001 0.000 0.212 178 L C 2.150 179.087 176.870 0.111 0.000 1.105 178 L CA 0.958 55.877 54.840 0.132 0.000 0.775 178 L CB -0.300 41.812 42.059 0.089 0.000 0.913 178 L HN 0.300 nan 8.230 nan 0.000 0.440 179 V N -4.608 115.318 119.914 0.020 0.000 2.951 179 V HA 0.014 4.135 4.120 0.001 0.000 0.255 179 V C 1.814 177.760 176.094 -0.246 0.000 1.088 179 V CA 1.211 63.452 62.300 -0.099 0.000 1.109 179 V CB -0.414 31.343 31.823 -0.111 0.000 0.724 179 V HN 0.362 nan 8.190 nan 0.000 0.471 180 N N 0.175 118.858 118.700 -0.027 0.000 2.499 180 N HA 0.213 4.954 4.740 0.001 0.000 0.182 180 N C 0.217 175.909 175.510 0.305 0.000 1.034 180 N CA 0.754 53.841 53.050 0.061 0.000 0.882 180 N CB 1.121 39.734 38.487 0.209 0.000 1.125 180 N HN 0.423 nan 8.380 nan 0.000 0.436 181 V N 1.680 121.828 119.914 0.390 0.000 2.577 181 V HA 0.346 4.466 4.120 0.001 0.000 0.303 181 V C -0.445 175.894 176.094 0.409 0.000 1.042 181 V CA -0.915 61.638 62.300 0.421 0.000 0.872 181 V CB 2.330 34.366 31.823 0.355 0.000 0.998 181 V HN -0.053 nan 8.190 nan 0.000 0.423 182 K N 4.299 124.885 120.400 0.311 0.000 2.143 182 K HA 0.776 5.096 4.320 0.001 0.000 0.272 182 K C -0.387 176.351 176.600 0.230 0.000 1.001 182 K CA -0.722 55.684 56.287 0.197 0.000 0.915 182 K CB 1.511 34.024 32.500 0.021 0.000 1.047 182 K HN 0.779 nan 8.250 nan 0.000 0.458 183 R N 1.136 121.735 120.500 0.165 0.000 2.673 183 R HA 0.549 4.890 4.340 0.001 0.000 0.281 183 R C -1.215 175.067 176.300 -0.030 0.000 0.991 183 R CA -1.192 54.932 56.100 0.041 0.000 0.896 183 R CB 1.906 32.328 30.300 0.203 0.000 1.201 183 R HN 0.394 nan 8.270 nan 0.000 0.457 184 K N 1.760 122.061 120.400 -0.164 0.000 2.532 184 K HA 0.498 4.818 4.320 0.001 0.000 0.265 184 K C -1.959 174.481 176.600 -0.268 0.000 0.948 184 K CA -1.046 55.142 56.287 -0.164 0.000 0.842 184 K CB 2.286 34.713 32.500 -0.122 0.000 1.392 184 K HN 0.504 nan 8.250 nan 0.000 0.436 185 L N 3.738 124.767 121.223 -0.323 0.000 2.406 185 L HA 0.472 4.813 4.340 0.001 0.000 0.270 185 L C -1.850 174.817 176.870 -0.340 0.000 0.982 185 L CA -0.216 54.460 54.840 -0.273 0.000 0.843 185 L CB 0.772 42.717 42.059 -0.190 0.000 1.225 185 L HN 0.563 nan 8.230 nan 0.000 0.412 186 Y N 2.642 122.932 120.300 -0.016 0.000 2.488 186 Y HA 0.609 5.160 4.550 0.002 0.000 0.325 186 Y C -0.218 175.682 175.900 -0.000 0.000 1.204 186 Y CA -0.394 57.755 58.100 0.081 0.000 1.229 186 Y CB 1.282 39.838 38.460 0.161 0.000 1.274 186 Y HN 0.528 nan 8.280 nan 0.000 0.493 187 H N -1.070 118.234 119.070 0.390 0.000 2.600 187 H HA 0.468 5.024 4.556 0.001 0.000 0.357 187 H C -0.361 175.070 175.328 0.172 0.000 1.106 187 H CA -0.545 55.686 56.048 0.305 0.000 1.193 187 H CB 1.996 31.924 29.762 0.277 0.000 1.594 187 H HN 0.605 nan 8.280 nan 0.000 0.526 188 S N 0.628 116.410 115.700 0.137 0.000 2.817 188 S HA 0.047 4.518 4.470 0.001 0.000 0.262 188 S C 0.001 174.597 174.600 -0.007 0.000 1.051 188 S CA -0.267 57.974 58.200 0.068 0.000 1.185 188 S CB 0.592 63.817 63.200 0.041 0.000 1.152 188 S HN 0.650 nan 8.310 nan 0.000 0.653 189 T N 2.260 116.771 114.554 -0.071 0.000 2.831 189 T HA 0.370 4.720 4.350 0.001 0.000 0.291 189 T C 1.446 176.100 174.700 -0.077 0.000 0.981 189 T CA 1.107 63.132 62.100 -0.124 0.000 1.174 189 T CB 0.348 69.066 68.868 -0.251 0.000 0.929 189 T HN 0.562 nan 8.240 nan 0.000 0.532 190 G N 2.488 111.249 108.800 -0.065 0.000 2.284 190 G HA2 -0.304 3.656 3.960 0.001 0.000 0.261 190 G HA3 -0.304 3.656 3.960 0.001 0.000 0.261 190 G C 0.900 175.793 174.900 -0.012 0.000 0.997 190 G CA 0.529 45.605 45.100 -0.040 0.000 0.621 190 G HN 0.650 nan 8.290 nan 0.000 0.534 191 L N -0.769 120.459 121.223 0.009 0.000 2.102 191 L HA 0.352 4.693 4.340 0.001 0.000 0.202 191 L C 1.271 178.146 176.870 0.008 0.000 1.076 191 L CA 1.452 56.307 54.840 0.026 0.000 0.761 191 L CB -0.165 41.941 42.059 0.079 0.000 0.921 191 L HN 0.301 nan 8.230 nan 0.000 0.444 192 D N -2.135 118.268 120.400 0.006 0.000 2.752 192 D HA 0.161 4.802 4.640 0.001 0.000 0.313 192 D C -0.963 175.331 176.300 -0.010 0.000 1.225 192 D CA -0.594 53.405 54.000 -0.002 0.000 0.976 192 D CB 1.319 42.123 40.800 0.007 0.000 1.443 192 D HN -0.135 nan 8.370 nan 0.000 0.515 193 D N 0.589 120.984 120.400 -0.010 0.000 3.032 193 D HA 0.174 4.814 4.640 0.001 0.000 0.241 193 D C -0.400 175.899 176.300 -0.002 0.000 1.196 193 D CA 0.550 54.546 54.000 -0.006 0.000 0.927 193 D CB 0.061 40.857 40.800 -0.006 0.000 1.129 193 D HN 0.086 nan 8.370 nan 0.000 0.458 194 T N -1.075 113.472 114.554 -0.011 0.000 2.830 194 T HA 0.087 4.437 4.350 0.001 0.000 0.322 194 T C -0.177 174.478 174.700 -0.076 0.000 1.501 194 T CA -0.597 61.494 62.100 -0.014 0.000 1.036 194 T CB 1.880 70.746 68.868 -0.004 0.000 1.379 194 T HN -0.250 nan 8.240 nan 0.000 0.493 195 D N 0.525 120.835 120.400 -0.150 0.000 2.240 195 D HA 0.264 4.905 4.640 0.001 0.000 0.206 195 D C -0.112 175.650 176.300 -0.898 0.000 0.963 195 D CA 1.165 54.865 54.000 -0.499 0.000 0.863 195 D CB 0.264 40.776 40.800 -0.480 0.000 0.973 195 D HN 0.412 nan 8.370 nan 0.000 0.501 196 F N -0.308 119.705 119.950 0.107 0.000 2.619 196 F HA 0.453 4.981 4.527 0.001 0.000 0.308 196 F C -0.453 175.345 175.800 -0.002 0.000 1.097 196 F CA -1.017 56.999 58.000 0.027 0.000 0.953 196 F CB 1.599 40.584 39.000 -0.024 0.000 1.287 196 F HN -0.386 nan 8.300 nan 0.000 0.446 197 I N 1.902 122.581 120.570 0.181 0.000 2.362 197 I HA 0.502 4.673 4.170 0.001 0.000 0.289 197 I C -0.361 175.784 176.117 0.046 0.000 0.994 197 I CA -0.597 60.719 61.300 0.026 0.000 1.158 197 I CB 2.074 39.999 38.000 -0.125 0.000 1.315 197 I HN 0.694 nan 8.210 nan 0.000 0.451 198 T N 2.470 116.998 114.554 -0.043 0.000 2.888 198 T HA 0.593 4.943 4.350 0.001 0.000 0.284 198 T C -1.025 173.532 174.700 -0.239 0.000 1.017 198 T CA -0.768 61.253 62.100 -0.132 0.000 1.022 198 T CB 1.883 70.751 68.868 0.001 0.000 1.013 198 T HN 0.472 nan 8.240 nan 0.000 0.465 199 Y N 2.099 121.993 120.300 -0.677 0.000 2.386 199 Y HA 0.651 5.202 4.550 0.001 0.000 0.334 199 Y C -2.367 173.072 175.900 -0.768 0.000 1.002 199 Y CA -1.820 56.014 58.100 -0.443 0.000 1.068 199 Y CB 1.470 39.922 38.460 -0.013 0.000 1.203 199 Y HN 0.746 nan 8.280 nan 0.000 0.443 200 F N 3.540 123.168 119.950 -0.537 0.000 2.569 200 F HA 0.511 5.039 4.527 0.001 0.000 0.312 200 F C -0.667 174.810 175.800 -0.539 0.000 1.109 200 F CA -0.896 56.888 58.000 -0.361 0.000 0.919 200 F CB 2.267 41.208 39.000 -0.098 0.000 1.211 200 F HN 0.401 nan 8.300 nan 0.000 0.446 201 E N 1.064 121.176 120.200 -0.147 0.000 2.187 201 E HA 0.659 5.010 4.350 0.001 0.000 0.268 201 E C -0.836 175.781 176.600 0.030 0.000 0.896 201 E CA -0.788 55.537 56.400 -0.125 0.000 0.766 201 E CB 2.655 32.284 29.700 -0.119 0.000 1.142 201 E HN 0.555 nan 8.360 nan 0.000 0.408 202 T N 0.784 115.366 114.554 0.047 0.000 2.802 202 T HA 0.137 4.488 4.350 0.001 0.000 0.311 202 T C -0.802 174.025 174.700 0.212 0.000 1.405 202 T CA -0.450 61.757 62.100 0.177 0.000 1.016 202 T CB 1.697 70.667 68.868 0.169 0.000 1.352 202 T HN 0.453 nan 8.240 nan 0.000 0.498 203 D N 0.360 120.915 120.400 0.257 0.000 2.423 203 D HA 0.185 4.825 4.640 0.001 0.000 0.212 203 D C -0.156 176.308 176.300 0.273 0.000 1.060 203 D CA 0.098 54.254 54.000 0.259 0.000 0.872 203 D CB 0.452 41.361 40.800 0.181 0.000 1.012 203 D HN 0.408 nan 8.370 nan 0.000 0.503 204 D N 0.483 120.998 120.400 0.191 0.000 2.473 204 D HA 0.118 4.759 4.640 0.001 0.000 0.226 204 D C 1.214 177.566 176.300 0.087 0.000 1.089 204 D CA -0.234 53.843 54.000 0.128 0.000 0.883 204 D CB 0.616 41.484 40.800 0.112 0.000 1.029 204 D HN 0.105 nan 8.370 nan 0.000 0.517 205 L N 1.973 123.190 121.223 -0.009 0.000 2.056 205 L HA -0.127 4.214 4.340 0.001 0.000 0.207 205 L C 2.196 179.067 176.870 0.002 0.000 1.078 205 L CA 1.052 55.846 54.840 -0.078 0.000 0.749 205 L CB -0.420 41.474 42.059 -0.275 0.000 0.901 205 L HN 0.361 nan 8.230 nan 0.000 0.433 206 T N 0.053 114.607 114.554 0.000 0.000 2.720 206 T HA -0.219 4.131 4.350 0.001 0.000 0.268 206 T C 2.044 176.761 174.700 0.028 0.000 1.037 206 T CA 1.362 63.467 62.100 0.008 0.000 1.144 206 T CB -0.298 68.576 68.868 0.010 0.000 0.864 206 T HN 0.461 nan 8.240 nan 0.000 0.444 207 A N 1.044 123.907 122.820 0.071 0.000 1.883 207 A HA -0.071 4.249 4.320 0.001 0.000 0.217 207 A C 2.028 179.577 177.584 -0.059 0.000 1.186 207 A CA 1.482 53.589 52.037 0.116 0.000 0.624 207 A CB -1.089 18.034 19.000 0.205 0.000 0.822 207 A HN 0.470 nan 8.150 nan 0.000 0.444 208 F N 1.220 121.062 119.950 -0.180 0.000 2.171 208 F HA -0.200 4.328 4.527 0.001 0.000 0.300 208 F C 2.181 177.790 175.800 -0.317 0.000 1.090 208 F CA 1.860 59.677 58.000 -0.305 0.000 1.293 208 F CB -0.297 38.548 39.000 -0.259 0.000 1.013 208 F HN 0.424 nan 8.300 nan 0.000 0.486 209 N N 0.057 118.719 118.700 -0.064 0.000 2.069 209 N HA -0.246 4.494 4.740 0.001 0.000 0.191 209 N C 1.575 176.963 175.510 -0.204 0.000 1.031 209 N CA 1.506 54.485 53.050 -0.118 0.000 0.852 209 N CB -0.247 38.210 38.487 -0.051 0.000 1.018 209 N HN 0.291 nan 8.380 nan 0.000 0.423 210 N N 1.174 119.767 118.700 -0.179 0.000 2.244 210 N HA -0.130 4.611 4.740 0.001 0.000 0.183 210 N C 1.814 177.140 175.510 -0.306 0.000 1.016 210 N CA 0.378 53.342 53.050 -0.144 0.000 0.866 210 N CB -0.445 38.049 38.487 0.011 0.000 0.980 210 N HN 0.285 nan 8.380 nan 0.000 0.430 211 L N 1.222 122.018 121.223 -0.711 0.000 1.970 211 L HA -0.092 4.249 4.340 0.001 0.000 0.212 211 L C 2.106 178.612 176.870 -0.607 0.000 1.071 211 L CA 1.657 55.909 54.840 -0.981 0.000 0.751 211 L CB -0.719 40.488 42.059 -1.420 0.000 0.889 211 L HN 0.043 nan 8.230 nan 0.000 0.432 212 M N -0.994 118.214 119.600 -0.652 0.000 2.149 212 M HA -0.211 4.269 4.480 0.001 0.000 0.261 212 M C 2.391 178.630 176.300 -0.100 0.000 1.064 212 M CA 1.704 56.763 55.300 -0.401 0.000 1.102 212 M CB -1.126 31.183 32.600 -0.484 0.000 1.369 212 M HN 0.347 nan 8.290 nan 0.000 0.408 213 L N -0.902 120.246 121.223 -0.126 0.000 2.046 213 L HA -0.211 4.129 4.340 0.001 0.000 0.208 213 L C 2.575 179.426 176.870 -0.033 0.000 1.077 213 L CA 1.030 55.849 54.840 -0.035 0.000 0.747 213 L CB -0.752 41.280 42.059 -0.044 0.000 0.896 213 L HN 0.237 nan 8.230 nan 0.000 0.432 214 S N -0.238 115.415 115.700 -0.078 0.000 2.383 214 S HA -0.153 4.317 4.470 0.001 0.000 0.229 214 S C 1.804 176.370 174.600 -0.056 0.000 1.030 214 S CA 1.209 59.375 58.200 -0.057 0.000 1.002 214 S CB -0.169 63.000 63.200 -0.052 0.000 0.829 214 S HN 0.166 nan 8.310 nan 0.000 0.467 215 L N 0.942 122.133 121.223 -0.054 0.000 2.270 215 L HA 0.237 4.578 4.340 0.001 0.000 0.210 215 L C 2.442 179.327 176.870 0.026 0.000 1.104 215 L CA 1.016 55.852 54.840 -0.006 0.000 0.804 215 L CB -1.424 40.663 42.059 0.047 0.000 0.937 215 L HN 0.265 nan 8.230 nan 0.000 0.450 216 A N -1.161 121.705 122.820 0.077 0.000 2.019 216 A HA -0.196 4.125 4.320 0.001 0.000 0.219 216 A C 1.978 179.493 177.584 -0.115 0.000 1.164 216 A CA 1.122 53.124 52.037 -0.059 0.000 0.644 216 A CB -0.366 18.683 19.000 0.082 0.000 0.805 216 A HN 0.529 nan 8.150 nan 0.000 0.449 217 Q N -0.263 119.499 119.800 -0.063 0.000 2.280 217 Q HA 0.219 4.559 4.340 0.001 0.000 0.202 217 Q C 0.147 176.107 176.000 -0.066 0.000 0.903 217 Q CA 0.075 55.841 55.803 -0.063 0.000 0.948 217 Q CB 0.226 28.941 28.738 -0.039 0.000 1.058 217 Q HN 0.652 nan 8.270 nan 0.000 0.493 218 V N -3.616 116.249 119.914 -0.081 0.000 3.096 218 V HA 0.325 4.445 4.120 0.001 0.000 0.319 218 V C 0.994 177.039 176.094 -0.082 0.000 1.103 218 V CA -0.956 61.307 62.300 -0.061 0.000 1.016 218 V CB 1.865 33.668 31.823 -0.033 0.000 1.090 218 V HN -0.070 nan 8.190 nan 0.000 0.449 219 K N -0.168 120.215 120.400 -0.029 0.000 2.097 219 K HA -0.192 4.129 4.320 0.001 0.000 0.206 219 K C 1.966 178.591 176.600 0.041 0.000 1.049 219 K CA 2.086 58.375 56.287 0.003 0.000 0.933 219 K CB -0.140 32.413 32.500 0.089 0.000 0.717 219 K HN 0.952 nan 8.250 nan 0.000 0.442 220 E N 0.896 121.118 120.200 0.036 0.000 2.136 220 E HA -0.304 4.046 4.350 0.001 0.000 0.202 220 E C 1.787 178.152 176.600 -0.393 0.000 1.019 220 E CA 1.582 57.930 56.400 -0.086 0.000 0.819 220 E CB -0.236 29.340 29.700 -0.206 0.000 0.739 220 E HN 0.418 nan 8.360 nan 0.000 0.458 221 N N 0.216 118.623 118.700 -0.489 0.000 2.192 221 N HA -0.195 4.546 4.740 0.001 0.000 0.188 221 N C 1.521 176.646 175.510 -0.642 0.000 1.013 221 N CA 0.926 53.505 53.050 -0.784 0.000 0.863 221 N CB 0.011 38.141 38.487 -0.595 0.000 0.990 221 N HN 0.129 nan 8.380 nan 0.000 0.430 222 K N -0.505 119.605 120.400 -0.483 0.000 2.442 222 K HA -0.112 4.209 4.320 0.001 0.000 0.198 222 K C 0.499 176.683 176.600 -0.694 0.000 1.044 222 K CA 0.840 56.779 56.287 -0.580 0.000 0.948 222 K CB -0.001 32.096 32.500 -0.672 0.000 0.762 222 K HN 0.287 nan 8.250 nan 0.000 0.472 223 F N -0.684 119.080 119.950 -0.310 0.000 2.695 223 F HA 0.115 4.642 4.527 0.001 0.000 0.303 223 F C 0.464 176.172 175.800 -0.152 0.000 1.091 223 F CA -0.440 57.452 58.000 -0.180 0.000 1.300 223 F CB 0.029 38.967 39.000 -0.103 0.000 1.071 223 F HN -0.087 nan 8.300 nan 0.000 0.578 224 H N 0.946 119.942 119.070 -0.123 0.000 2.819 224 H HA 0.198 4.755 4.556 0.001 0.000 0.303 224 H C 1.274 176.576 175.328 -0.042 0.000 1.058 224 H CA -0.180 55.789 56.048 -0.132 0.000 1.471 224 H CB 1.549 31.096 29.762 -0.358 0.000 1.480 224 H HN 0.103 nan 8.280 nan 0.000 0.517 225 V N 1.414 121.426 119.914 0.163 0.000 3.523 225 V HA 0.315 4.435 4.120 0.001 0.000 0.255 225 V C 0.924 177.086 176.094 0.113 0.000 1.226 225 V CA 0.251 62.622 62.300 0.118 0.000 1.092 225 V CB 0.330 32.222 31.823 0.115 0.000 0.817 225 V HN 0.413 nan 8.190 nan 0.000 0.458 226 R N -0.732 119.844 120.500 0.127 0.000 2.575 226 R HA 0.427 4.768 4.340 0.001 0.000 0.293 226 R C -2.194 174.201 176.300 0.159 0.000 0.983 226 R CA -0.587 55.585 56.100 0.120 0.000 0.887 226 R CB 2.082 32.435 30.300 0.087 0.000 1.184 226 R HN 0.349 nan 8.270 nan 0.000 0.445 227 W N 4.924 126.166 121.300 -0.096 0.000 1.067 227 W HA 0.386 5.046 4.660 0.001 0.000 0.313 227 W C -0.348 176.118 176.519 -0.089 0.000 0.868 227 W CA 0.491 57.734 57.345 -0.171 0.000 1.561 227 W CB 0.668 30.009 29.460 -0.199 0.000 1.608 227 W HN 0.980 nan 8.180 nan 0.000 0.485 228 G N 0.247 109.025 108.800 -0.038 0.000 2.250 228 G HA2 0.116 4.077 3.960 0.001 0.000 0.196 228 G HA3 0.116 4.077 3.960 0.001 0.000 0.196 228 G C 0.146 175.027 174.900 -0.031 0.000 1.308 228 G CA -0.192 44.861 45.100 -0.079 0.000 1.207 228 G HN 0.604 nan 8.290 nan 0.000 0.505 229 S N 1.497 117.183 115.700 -0.023 0.000 3.436 229 S HA -0.090 4.380 4.470 0.001 0.000 0.393 229 S C -1.794 172.790 174.600 -0.025 0.000 0.914 229 S CA 1.255 59.448 58.200 -0.012 0.000 1.317 229 S CB -1.187 62.023 63.200 0.015 0.000 0.920 229 S HN 0.891 nan 8.310 nan 0.000 0.564 230 P HA 0.403 nan 4.420 nan 0.000 0.284 230 P C -0.446 176.795 177.300 -0.098 0.000 1.258 230 P CA -0.416 62.644 63.100 -0.066 0.000 0.824 230 P CB 0.741 32.396 31.700 -0.075 0.000 1.038 231 T N 1.551 116.046 114.554 -0.099 0.000 2.728 231 T HA 0.308 4.659 4.350 0.001 0.000 0.296 231 T C -0.028 174.597 174.700 -0.125 0.000 0.940 231 T CA 0.009 62.033 62.100 -0.126 0.000 1.013 231 T CB -0.322 68.468 68.868 -0.131 0.000 0.912 231 T HN 0.276 nan 8.240 nan 0.000 0.484 232 T N 4.881 119.341 114.554 -0.157 0.000 2.781 232 T HA 0.423 4.774 4.350 0.001 0.000 0.305 232 T C -0.379 174.270 174.700 -0.084 0.000 1.001 232 T CA -0.658 61.350 62.100 -0.152 0.000 0.950 232 T CB 0.301 68.968 68.868 -0.335 0.000 0.955 232 T HN 0.314 nan 8.240 nan 0.000 0.471 233 L N 3.801 124.996 121.223 -0.046 0.000 2.298 233 L HA 0.842 5.182 4.340 0.001 0.000 0.284 233 L C 0.029 176.936 176.870 0.062 0.000 1.013 233 L CA 0.084 54.900 54.840 -0.040 0.000 0.824 233 L CB 0.658 42.642 42.059 -0.124 0.000 1.221 233 L HN 0.691 nan 8.230 nan 0.000 0.418 234 G N 2.023 110.903 108.800 0.132 0.000 2.921 234 G HA2 0.596 4.557 3.960 0.001 0.000 0.291 234 G HA3 0.596 4.557 3.960 0.001 0.000 0.291 234 G C -1.342 173.661 174.900 0.172 0.000 1.370 234 G CA -0.516 44.699 45.100 0.192 0.000 0.847 234 G HN 0.502 nan 8.290 nan 0.000 0.532 235 T N -0.016 114.629 114.554 0.151 0.000 2.885 235 T HA 0.576 4.926 4.350 0.001 0.000 0.285 235 T C -0.417 174.272 174.700 -0.018 0.000 1.019 235 T CA -0.298 61.836 62.100 0.057 0.000 1.010 235 T CB 1.028 69.962 68.868 0.110 0.000 1.022 235 T HN 0.296 nan 8.240 nan 0.000 0.466 236 I N 5.008 125.425 120.570 -0.255 0.000 2.325 236 I HA 0.392 4.563 4.170 0.001 0.000 0.291 236 I C 0.067 175.793 176.117 -0.652 0.000 1.019 236 I CA -0.378 60.786 61.300 -0.228 0.000 1.302 236 I CB 0.329 38.255 38.000 -0.123 0.000 1.401 236 I HN 0.561 nan 8.210 nan 0.000 0.485 237 H N 2.977 121.993 119.070 -0.091 0.000 3.008 237 H HA 0.244 4.801 4.556 0.001 0.000 0.354 237 H C -0.517 174.714 175.328 -0.162 0.000 1.252 237 H CA -0.892 55.087 56.048 -0.114 0.000 1.117 237 H CB 1.915 31.616 29.762 -0.101 0.000 1.857 237 H HN 0.514 nan 8.280 nan 0.000 0.547 238 S N 1.632 117.343 115.700 0.017 0.000 2.560 238 S HA 0.026 4.496 4.470 0.001 0.000 0.284 238 S C -1.692 172.857 174.600 -0.084 0.000 1.327 238 S CA -0.823 57.346 58.200 -0.052 0.000 1.055 238 S CB 1.170 64.354 63.200 -0.028 0.000 0.868 238 S HN 0.347 nan 8.310 nan 0.000 0.506 239 P HA -0.303 nan 4.420 nan 0.000 0.219 239 P C 1.448 178.689 177.300 -0.098 0.000 1.159 239 P CA 2.427 65.446 63.100 -0.134 0.000 0.944 239 P CB -0.218 31.447 31.700 -0.059 0.000 0.792 240 E N -0.790 119.379 120.200 -0.052 0.000 2.118 240 E HA -0.215 4.136 4.350 0.001 0.000 0.195 240 E C 1.569 178.132 176.600 -0.061 0.000 0.992 240 E CA 1.444 57.821 56.400 -0.039 0.000 0.804 240 E CB -1.036 28.654 29.700 -0.016 0.000 0.741 240 E HN 0.201 nan 8.360 nan 0.000 0.458 241 D N 0.741 121.100 120.400 -0.068 0.000 2.178 241 D HA -0.104 4.537 4.640 0.001 0.000 0.201 241 D C 2.029 178.236 176.300 -0.155 0.000 0.980 241 D CA 0.816 54.757 54.000 -0.098 0.000 0.842 241 D CB -0.086 40.666 40.800 -0.080 0.000 0.948 241 D HN 0.085 nan 8.370 nan 0.000 0.472 242 V N 1.218 121.042 119.914 -0.150 0.000 2.261 242 V HA -0.220 3.900 4.120 0.001 0.000 0.246 242 V C 2.386 178.370 176.094 -0.184 0.000 1.047 242 V CA 1.099 63.292 62.300 -0.178 0.000 1.015 242 V CB -0.299 31.402 31.823 -0.203 0.000 0.642 242 V HN 0.227 nan 8.190 nan 0.000 0.446 243 I N -0.359 120.100 120.570 -0.185 0.000 2.286 243 I HA -0.227 3.943 4.170 0.001 0.000 0.248 243 I C 2.458 178.544 176.117 -0.052 0.000 1.115 243 I CA 1.610 62.814 61.300 -0.160 0.000 1.392 243 I CB -1.168 36.767 38.000 -0.108 0.000 1.065 243 I HN 0.374 nan 8.210 nan 0.000 0.418 244 K N 0.954 121.322 120.400 -0.054 0.000 2.152 244 K HA -0.144 4.176 4.320 0.001 0.000 0.206 244 K C 2.109 178.690 176.600 -0.032 0.000 1.048 244 K CA 1.578 57.846 56.287 -0.033 0.000 0.933 244 K CB -0.063 32.406 32.500 -0.052 0.000 0.721 244 K HN 0.326 nan 8.250 nan 0.000 0.447 245 A N 0.588 123.366 122.820 -0.071 0.000 2.067 245 A HA -0.005 4.316 4.320 0.001 0.000 0.217 245 A C 1.887 179.476 177.584 0.009 0.000 1.156 245 A CA 0.735 52.734 52.037 -0.063 0.000 0.683 245 A CB -0.166 18.751 19.000 -0.139 0.000 0.808 245 A HN 0.149 nan 8.150 nan 0.000 0.455 246 L N -1.132 120.113 121.223 0.036 0.000 2.375 246 L HA 0.043 4.384 4.340 0.001 0.000 0.215 246 L C 2.827 179.894 176.870 0.329 0.000 1.108 246 L CA 0.572 55.499 54.840 0.144 0.000 0.830 246 L CB -0.356 41.715 42.059 0.020 0.000 0.959 246 L HN 0.359 nan 8.230 nan 0.000 0.457 247 A N 0.543 123.500 122.820 0.227 0.000 1.986 247 A HA -0.176 4.144 4.320 0.001 0.000 0.220 247 A C 0.656 178.260 177.584 0.033 0.000 1.171 247 A CA 1.997 54.131 52.037 0.162 0.000 0.640 247 A CB -0.582 18.453 19.000 0.058 0.000 0.811 247 A HN 0.551 nan 8.150 nan 0.000 0.451 248 D N 0.000 120.432 120.400 0.054 0.000 6.856 248 D HA 0.000 4.641 4.640 0.001 0.000 0.175 248 D CA 0.000 54.008 54.000 0.013 0.000 0.868 248 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683