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 2a6x_1_B DATA FIRST_RESID 8 DATA SEQUENCE LKWNKGYSLP NLLEVTDQQK ELSQWTLGDK VKLEEGRFVL TPGKNTKGSL DATA SEQUENCE WLKPEYSIKD AMTIEWTFRS FGFRGSTKGG LAFWLKQGNE GDSTELFGGS DATA SEQUENCE SKKFNGLMIL LRLDDKLGES VTAFLNDGTK DLDIESSPYF AScLFQYQDS DATA SEQUENCE MVPSTLRLTY NPLDNHLLKL QMDNRVcFQT RKVKFMGSSP FRIGTSAIND DATA SEQUENCE ASKESFEILK MKLYDGVIE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 177.075 176.870 0.341 0.000 1.165 8 L CA 0.000 54.974 54.840 0.224 0.000 0.813 8 L CB 0.000 42.190 42.059 0.218 0.000 0.961 9 K N 2.278 122.805 120.400 0.213 0.000 2.174 9 K HA 0.486 4.805 4.320 -0.002 0.000 0.275 9 K C -0.422 176.290 176.600 0.187 0.000 1.015 9 K CA -0.301 56.018 56.287 0.053 0.000 0.933 9 K CB 1.857 34.310 32.500 -0.078 0.000 1.025 9 K HN 0.576 nan 8.250 nan 0.000 0.463 10 W N 0.692 121.929 121.300 -0.105 0.000 2.762 10 W HA 0.395 5.054 4.660 -0.001 0.000 0.355 10 W C -0.200 176.218 176.519 -0.168 0.000 1.124 10 W CA -1.059 56.062 57.345 -0.372 0.000 1.141 10 W CB 0.343 29.295 29.460 -0.846 0.000 1.432 10 W HN 0.299 nan 8.180 nan 0.000 0.586 11 N N 1.808 120.545 118.700 0.063 0.000 2.482 11 N HA 0.087 4.826 4.740 -0.002 0.000 0.242 11 N C 0.559 176.198 175.510 0.214 0.000 1.100 11 N CA 0.062 53.179 53.050 0.112 0.000 0.946 11 N CB 0.769 39.376 38.487 0.200 0.000 1.227 11 N HN 0.620 nan 8.380 nan 0.000 0.508 12 K N 1.700 122.146 120.400 0.077 0.000 2.209 12 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 12 K C 1.638 178.327 176.600 0.148 0.000 1.048 12 K CA 1.130 57.513 56.287 0.161 0.000 0.940 12 K CB 0.081 32.595 32.500 0.023 0.000 0.729 12 K HN 0.555 nan 8.250 nan 0.000 0.451 13 G N -0.329 108.521 108.800 0.084 0.000 2.498 13 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.219 13 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.219 13 G C 0.595 175.299 174.900 -0.327 0.000 1.119 13 G CA 0.678 45.713 45.100 -0.109 0.000 0.766 13 G HN 0.314 nan 8.290 nan 0.000 0.552 14 Y N 0.330 120.682 120.300 0.086 0.000 2.719 14 Y HA 0.437 4.986 4.550 -0.002 0.000 0.251 14 Y C 0.661 176.601 175.900 0.067 0.000 1.159 14 Y CA -0.588 57.526 58.100 0.025 0.000 1.166 14 Y CB 0.665 39.112 38.460 -0.021 0.000 1.219 14 Y HN 0.013 nan 8.280 nan 0.000 0.551 15 S N 0.032 115.906 115.700 0.290 0.000 2.677 15 S HA 0.603 5.072 4.470 -0.002 0.000 0.304 15 S C -0.662 174.211 174.600 0.455 0.000 1.108 15 S CA -0.790 57.578 58.200 0.280 0.000 0.944 15 S CB 1.691 65.007 63.200 0.193 0.000 1.127 15 S HN 0.085 nan 8.310 nan 0.000 0.511 16 L N 3.101 124.415 121.223 0.151 0.000 2.350 16 L HA 0.396 4.735 4.340 -0.002 0.000 0.275 16 L C -1.850 175.031 176.870 0.018 0.000 1.099 16 L CA -1.779 53.012 54.840 -0.082 0.000 0.808 16 L CB 0.753 42.585 42.059 -0.378 0.000 1.149 16 L HN 0.421 nan 8.230 nan 0.000 0.442 17 P HA -0.020 nan 4.420 nan 0.000 0.274 17 P C -0.770 176.535 177.300 0.007 0.000 1.256 17 P CA -0.575 62.570 63.100 0.076 0.000 0.795 17 P CB 0.422 32.167 31.700 0.076 0.000 1.038 18 N N 1.047 119.767 118.700 0.033 0.000 2.429 18 N HA -0.023 4.716 4.740 -0.002 0.000 0.271 18 N C 1.162 176.643 175.510 -0.048 0.000 1.272 18 N CA 0.212 53.257 53.050 -0.008 0.000 0.921 18 N CB 0.012 38.515 38.487 0.026 0.000 1.128 18 N HN 0.312 nan 8.380 nan 0.000 0.481 19 L N 3.441 124.608 121.223 -0.094 0.000 2.156 19 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 19 L C 2.186 178.975 176.870 -0.135 0.000 1.095 19 L CA 0.400 55.146 54.840 -0.156 0.000 0.770 19 L CB -0.296 41.618 42.059 -0.242 0.000 0.914 19 L HN 0.489 nan 8.230 nan 0.000 0.439 20 L N 0.385 121.551 121.223 -0.096 0.000 2.079 20 L HA -0.218 4.122 4.340 -0.002 0.000 0.210 20 L C 2.127 178.963 176.870 -0.057 0.000 1.081 20 L CA 1.879 56.674 54.840 -0.075 0.000 0.752 20 L CB -0.451 41.575 42.059 -0.054 0.000 0.896 20 L HN 0.228 nan 8.230 nan 0.000 0.433 21 E N -1.031 119.144 120.200 -0.042 0.000 2.481 21 E HA 0.052 4.401 4.350 -0.002 0.000 0.195 21 E C 0.325 176.911 176.600 -0.023 0.000 1.047 21 E CA -0.239 56.147 56.400 -0.023 0.000 0.867 21 E CB 0.212 29.909 29.700 -0.004 0.000 0.858 21 E HN 0.246 nan 8.360 nan 0.000 0.513 22 V N 2.245 122.133 119.914 -0.042 0.000 2.529 22 V HA -0.071 4.048 4.120 -0.002 0.000 0.292 22 V C 1.406 177.483 176.094 -0.029 0.000 1.028 22 V CA 1.177 63.456 62.300 -0.034 0.000 1.074 22 V CB 0.987 32.773 31.823 -0.061 0.000 0.958 22 V HN 0.353 nan 8.190 nan 0.000 0.481 23 T N -0.537 114.011 114.554 -0.010 0.000 2.978 23 T HA 0.138 4.487 4.350 -0.002 0.000 0.248 23 T C 0.336 175.038 174.700 0.003 0.000 1.018 23 T CA 0.093 62.189 62.100 -0.006 0.000 1.026 23 T CB 0.387 69.254 68.868 -0.001 0.000 1.032 23 T HN 0.554 nan 8.240 nan 0.000 0.485 24 D N 0.747 121.154 120.400 0.012 0.000 2.421 24 D HA 0.300 4.939 4.640 -0.002 0.000 0.254 24 D C 0.801 177.122 176.300 0.036 0.000 1.238 24 D CA -0.365 53.649 54.000 0.023 0.000 0.919 24 D CB 1.784 42.599 40.800 0.025 0.000 1.152 24 D HN 0.147 nan 8.370 nan 0.000 0.552 25 Q N 1.560 121.385 119.800 0.042 0.000 2.084 25 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 25 Q C 1.489 177.543 176.000 0.090 0.000 0.978 25 Q CA 1.370 57.213 55.803 0.067 0.000 0.844 25 Q CB 0.357 29.141 28.738 0.077 0.000 0.898 25 Q HN 0.604 nan 8.270 nan 0.000 0.426 26 Q N 0.611 120.456 119.800 0.076 0.000 2.084 26 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 26 Q C 2.053 178.099 176.000 0.076 0.000 0.978 26 Q CA 1.210 57.060 55.803 0.079 0.000 0.844 26 Q CB -0.082 28.692 28.738 0.061 0.000 0.898 26 Q HN 0.193 nan 8.270 nan 0.000 0.426 27 K N 0.978 121.415 120.400 0.062 0.000 2.026 27 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 27 K C 1.407 178.049 176.600 0.070 0.000 1.048 27 K CA 1.527 57.848 56.287 0.056 0.000 0.929 27 K CB 0.158 32.683 32.500 0.042 0.000 0.713 27 K HN 0.175 nan 8.250 nan 0.000 0.439 28 E N -0.284 119.963 120.200 0.077 0.000 2.415 28 E HA 0.032 4.381 4.350 -0.002 0.000 0.197 28 E C 0.828 177.511 176.600 0.138 0.000 1.007 28 E CA 0.169 56.623 56.400 0.089 0.000 0.890 28 E CB 0.463 30.201 29.700 0.062 0.000 0.891 28 E HN 0.259 nan 8.360 nan 0.000 0.496 29 L N 1.015 122.338 121.223 0.166 0.000 2.965 29 L HA 0.131 4.470 4.340 -0.002 0.000 0.254 29 L C 1.773 178.812 176.870 0.283 0.000 1.220 29 L CA -0.100 54.899 54.840 0.265 0.000 1.023 29 L CB 0.450 42.665 42.059 0.260 0.000 1.355 29 L HN 0.045 nan 8.230 nan 0.000 0.545 30 S N -0.941 114.873 115.700 0.191 0.000 2.469 30 S HA -0.142 4.327 4.470 -0.002 0.000 0.238 30 S C 1.558 176.228 174.600 0.116 0.000 0.998 30 S CA 0.648 58.929 58.200 0.135 0.000 0.957 30 S CB -0.052 63.199 63.200 0.084 0.000 0.764 30 S HN 0.420 nan 8.310 nan 0.000 0.514 31 Q N -0.264 119.622 119.800 0.142 0.000 2.365 31 Q HA 0.250 4.589 4.340 -0.002 0.000 0.203 31 Q C -1.098 174.789 176.000 -0.189 0.000 0.929 31 Q CA 0.195 55.981 55.803 -0.028 0.000 0.948 31 Q CB -0.175 28.511 28.738 -0.087 0.000 1.043 31 Q HN 0.735 nan 8.270 nan 0.000 0.505 32 W N 0.103 121.449 121.300 0.077 0.000 2.739 32 W HA 0.297 4.956 4.660 -0.002 0.000 0.331 32 W C -0.343 176.227 176.519 0.086 0.000 1.049 32 W CA -0.562 56.840 57.345 0.095 0.000 1.234 32 W CB 1.533 31.050 29.460 0.094 0.000 1.404 32 W HN -0.358 nan 8.180 nan 0.000 0.477 33 T N 4.499 119.233 114.554 0.299 0.000 2.733 33 T HA 0.380 4.729 4.350 -0.002 0.000 0.294 33 T C -0.526 174.308 174.700 0.225 0.000 0.956 33 T CA -0.522 61.712 62.100 0.222 0.000 0.987 33 T CB 0.192 69.166 68.868 0.178 0.000 0.920 33 T HN -0.033 nan 8.240 nan 0.000 0.470 34 L N 3.965 125.276 121.223 0.145 0.000 2.260 34 L HA 0.543 4.882 4.340 -0.002 0.000 0.289 34 L C 0.922 177.837 176.870 0.075 0.000 1.057 34 L CA 0.091 54.970 54.840 0.064 0.000 0.811 34 L CB 0.694 42.786 42.059 0.055 0.000 1.184 34 L HN 0.755 nan 8.230 nan 0.000 0.429 35 G N 1.356 110.200 108.800 0.072 0.000 2.400 35 G HA2 0.513 4.472 3.960 -0.002 0.000 0.333 35 G HA3 0.513 4.472 3.960 -0.002 0.000 0.333 35 G C -0.223 174.707 174.900 0.050 0.000 1.143 35 G CA -0.183 44.962 45.100 0.077 0.000 0.914 35 G HN 0.700 nan 8.290 nan 0.000 0.480 36 D N 0.184 120.611 120.400 0.044 0.000 3.771 36 D HA -0.190 4.449 4.640 -0.002 0.000 0.145 36 D C 0.850 177.175 176.300 0.043 0.000 0.892 36 D CA 1.245 55.267 54.000 0.038 0.000 1.080 36 D CB -0.278 40.542 40.800 0.034 0.000 0.498 36 D HN 0.399 nan 8.370 nan 0.000 0.499 37 K N 0.817 121.244 120.400 0.045 0.000 2.387 37 K HA 0.264 4.583 4.320 -0.002 0.000 0.198 37 K C 0.236 176.878 176.600 0.069 0.000 1.022 37 K CA -0.084 56.236 56.287 0.054 0.000 1.128 37 K CB 0.111 32.643 32.500 0.053 0.000 0.853 37 K HN 0.280 nan 8.250 nan 0.000 0.523 38 V N 3.128 123.077 119.914 0.059 0.000 2.694 38 V HA -0.034 4.085 4.120 -0.002 0.000 0.306 38 V C -0.062 176.118 176.094 0.143 0.000 1.054 38 V CA 0.442 62.786 62.300 0.074 0.000 1.161 38 V CB 0.020 31.822 31.823 -0.034 0.000 0.916 38 V HN 0.500 nan 8.190 nan 0.000 0.490 39 K N 5.263 125.803 120.400 0.233 0.000 2.523 39 K HA 0.576 4.895 4.320 -0.002 0.000 0.257 39 K C -1.445 175.334 176.600 0.299 0.000 0.932 39 K CA -1.023 55.417 56.287 0.254 0.000 0.812 39 K CB 1.654 34.238 32.500 0.140 0.000 1.326 39 K HN 0.476 nan 8.250 nan 0.000 0.433 40 L N 2.109 123.443 121.223 0.185 0.000 2.361 40 L HA 0.327 4.666 4.340 -0.002 0.000 0.278 40 L C -0.771 176.054 176.870 -0.075 0.000 1.113 40 L CA 0.826 55.574 54.840 -0.152 0.000 0.849 40 L CB 0.397 42.241 42.059 -0.359 0.000 1.155 40 L HN 0.907 nan 8.230 nan 0.000 0.452 41 E N 4.158 124.309 120.200 -0.081 0.000 2.278 41 E HA 0.282 4.631 4.350 -0.002 0.000 0.272 41 E C -0.713 175.849 176.600 -0.063 0.000 0.890 41 E CA -0.454 55.920 56.400 -0.042 0.000 0.770 41 E CB 0.903 30.605 29.700 0.003 0.000 1.212 41 E HN 0.595 nan 8.360 nan 0.000 0.415 42 E N 2.735 122.900 120.200 -0.059 0.000 2.403 42 E HA -0.289 4.060 4.350 -0.002 0.000 0.241 42 E C 0.554 177.105 176.600 -0.081 0.000 1.201 42 E CA 1.368 57.732 56.400 -0.060 0.000 0.721 42 E CB -1.705 27.967 29.700 -0.046 0.000 1.245 42 E HN 1.117 nan 8.360 nan 0.000 0.392 43 G N -0.048 108.682 108.800 -0.116 0.000 2.157 43 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.248 43 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.248 43 G C 0.176 174.974 174.900 -0.170 0.000 0.979 43 G CA 0.586 45.602 45.100 -0.140 0.000 0.650 43 G HN 0.541 nan 8.290 nan 0.000 0.529 44 R N -0.814 119.585 120.500 -0.169 0.000 2.799 44 R HA 0.765 5.104 4.340 -0.002 0.000 0.270 44 R C -1.537 174.669 176.300 -0.157 0.000 1.010 44 R CA -1.619 54.387 56.100 -0.156 0.000 0.916 44 R CB 0.202 30.480 30.300 -0.037 0.000 1.228 44 R HN 0.122 nan 8.270 nan 0.000 0.469 45 F N 0.506 120.464 119.950 0.012 0.000 2.410 45 F HA 0.370 4.896 4.527 -0.002 0.000 0.348 45 F C 0.262 176.093 175.800 0.052 0.000 1.106 45 F CA -0.490 57.523 58.000 0.022 0.000 1.163 45 F CB 1.675 40.681 39.000 0.010 0.000 1.129 45 F HN 0.119 nan 8.300 nan 0.000 0.516 46 V N 6.511 126.590 119.914 0.274 0.000 2.328 46 V HA 0.151 4.270 4.120 -0.002 0.000 0.278 46 V C 0.948 177.153 176.094 0.185 0.000 1.021 46 V CA -0.391 62.028 62.300 0.198 0.000 0.838 46 V CB 1.015 32.922 31.823 0.141 0.000 0.999 46 V HN 0.763 nan 8.190 nan 0.000 0.447 47 L N 3.447 124.772 121.223 0.170 0.000 2.109 47 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 47 L C 1.455 178.400 176.870 0.125 0.000 1.086 47 L CA 1.431 56.337 54.840 0.112 0.000 0.760 47 L CB -0.108 41.993 42.059 0.071 0.000 0.910 47 L HN 0.852 nan 8.230 nan 0.000 0.437 48 T N -4.216 110.438 114.554 0.168 0.000 3.401 48 T HA 0.295 4.644 4.350 -0.002 0.000 0.341 48 T C -1.995 172.773 174.700 0.113 0.000 1.674 48 T CA -1.458 60.734 62.100 0.152 0.000 1.600 48 T CB 0.805 69.813 68.868 0.234 0.000 0.974 48 T HN -0.076 nan 8.240 nan 0.000 0.672 49 P HA 0.200 nan 4.420 nan 0.000 0.233 49 P C 0.827 178.161 177.300 0.055 0.000 1.167 49 P CA 0.479 63.625 63.100 0.077 0.000 0.770 49 P CB 0.173 31.918 31.700 0.076 0.000 0.837 50 G N -0.599 108.230 108.800 0.048 0.000 2.798 50 G HA2 0.395 4.354 3.960 -0.002 0.000 0.286 50 G HA3 0.395 4.354 3.960 -0.002 0.000 0.286 50 G C -1.238 173.673 174.900 0.019 0.000 1.389 50 G CA -0.725 44.392 45.100 0.030 0.000 0.894 50 G HN -0.197 nan 8.290 nan 0.000 0.488 51 K N 0.461 120.863 120.400 0.002 0.000 2.451 51 K HA 0.081 4.400 4.320 -0.002 0.000 0.280 51 K C 0.018 176.616 176.600 -0.003 0.000 1.020 51 K CA 0.409 56.688 56.287 -0.014 0.000 1.008 51 K CB 0.118 32.603 32.500 -0.024 0.000 0.917 51 K HN 0.585 nan 8.250 nan 0.000 0.478 52 N N 0.845 119.543 118.700 -0.003 0.000 2.714 52 N HA -0.197 4.542 4.740 -0.002 0.000 0.253 52 N C -0.934 174.587 175.510 0.017 0.000 1.024 52 N CA 1.087 54.139 53.050 0.004 0.000 0.726 52 N CB -0.954 37.529 38.487 -0.008 0.000 0.908 52 N HN 0.707 nan 8.380 nan 0.000 0.542 53 T N -2.359 112.217 114.554 0.036 0.000 2.950 53 T HA 0.706 5.055 4.350 -0.002 0.000 0.288 53 T C -0.177 174.558 174.700 0.059 0.000 1.035 53 T CA -1.024 61.102 62.100 0.044 0.000 1.028 53 T CB 2.787 71.686 68.868 0.051 0.000 1.109 53 T HN 0.338 nan 8.240 nan 0.000 0.514 54 K N -0.421 120.008 120.400 0.049 0.000 2.482 54 K HA 0.837 5.156 4.320 -0.002 0.000 0.257 54 K C -0.748 175.878 176.600 0.045 0.000 0.969 54 K CA -1.271 55.045 56.287 0.049 0.000 0.842 54 K CB 2.115 34.632 32.500 0.029 0.000 1.359 54 K HN 1.030 nan 8.250 nan 0.000 0.441 55 G N -0.049 108.771 108.800 0.034 0.000 2.703 55 G HA2 0.538 4.497 3.960 -0.002 0.000 0.294 55 G HA3 0.538 4.497 3.960 -0.002 0.000 0.294 55 G C -1.585 173.305 174.900 -0.016 0.000 1.451 55 G CA -0.669 44.443 45.100 0.020 0.000 0.869 55 G HN 0.888 nan 8.290 nan 0.000 0.516 56 S N -0.533 115.152 115.700 -0.025 0.000 2.550 56 S HA 0.785 5.254 4.470 -0.002 0.000 0.270 56 S C -1.423 173.133 174.600 -0.073 0.000 1.145 56 S CA -0.860 57.301 58.200 -0.064 0.000 0.852 56 S CB 1.704 64.936 63.200 0.054 0.000 1.119 56 S HN 0.770 nan 8.310 nan 0.000 0.465 57 L N 1.463 122.598 121.223 -0.148 0.000 2.372 57 L HA 0.601 4.940 4.340 -0.002 0.000 0.274 57 L C -1.679 175.278 176.870 0.145 0.000 0.988 57 L CA -0.269 54.591 54.840 0.032 0.000 0.833 57 L CB 1.498 43.512 42.059 -0.074 0.000 1.236 57 L HN 0.784 nan 8.230 nan 0.000 0.410 58 W N 3.999 125.499 121.300 0.333 0.000 2.600 58 W HA 0.510 5.168 4.660 -0.003 0.000 0.325 58 W C -0.462 176.012 176.519 -0.074 0.000 1.034 58 W CA -0.652 56.797 57.345 0.173 0.000 1.226 58 W CB 1.960 31.438 29.460 0.029 0.000 1.379 58 W HN 0.192 nan 8.180 nan 0.000 0.466 59 L N 4.516 125.612 121.223 -0.212 0.000 2.410 59 L HA 0.188 4.527 4.340 -0.002 0.000 0.273 59 L C 1.098 177.816 176.870 -0.253 0.000 1.152 59 L CA 0.553 54.901 54.840 -0.819 0.000 0.855 59 L CB 0.712 42.268 42.059 -0.839 0.000 1.129 59 L HN 0.538 nan 8.230 nan 0.000 0.463 60 K N 4.269 124.498 120.400 -0.285 0.000 2.007 60 K HA 0.084 4.403 4.320 -0.002 0.000 0.206 60 K C -1.481 175.076 176.600 -0.073 0.000 1.047 60 K CA 0.513 56.730 56.287 -0.117 0.000 0.937 60 K CB -0.974 31.468 32.500 -0.096 0.000 0.718 60 K HN 0.598 nan 8.250 nan 0.000 0.438 61 P HA 0.045 nan 4.420 nan 0.000 0.271 61 P C -1.021 176.387 177.300 0.179 0.000 1.216 61 P CA 0.420 63.511 63.100 -0.016 0.000 0.771 61 P CB 0.758 32.324 31.700 -0.223 0.000 0.864 62 E N 1.451 121.786 120.200 0.224 0.000 2.249 62 E HA 0.207 4.556 4.350 -0.002 0.000 0.280 62 E C -0.962 175.864 176.600 0.377 0.000 1.016 62 E CA -0.557 56.005 56.400 0.270 0.000 0.830 62 E CB 0.702 30.488 29.700 0.143 0.000 1.081 62 E HN 0.414 nan 8.360 nan 0.000 0.395 63 Y N 1.653 122.078 120.300 0.208 0.000 2.328 63 Y HA 0.244 4.793 4.550 -0.002 0.000 0.337 63 Y C -0.725 175.230 175.900 0.092 0.000 1.008 63 Y CA -0.556 57.544 58.100 -0.000 0.000 1.129 63 Y CB 1.179 39.540 38.460 -0.166 0.000 1.185 63 Y HN 0.310 nan 8.280 nan 0.000 0.476 64 S N 7.658 123.019 115.700 -0.566 0.000 2.420 64 S HA 0.376 4.845 4.470 -0.002 0.000 0.313 64 S C -0.279 173.972 174.600 -0.582 0.000 1.079 64 S CA -0.677 57.304 58.200 -0.365 0.000 1.104 64 S CB 0.288 63.356 63.200 -0.220 0.000 0.969 64 S HN 0.744 nan 8.310 nan 0.000 0.471 65 I N 3.836 124.324 120.570 -0.136 0.000 2.779 65 I HA 0.158 4.327 4.170 -0.002 0.000 0.285 65 I C 0.631 176.747 176.117 -0.003 0.000 1.134 65 I CA 0.040 61.365 61.300 0.041 0.000 1.398 65 I CB 0.410 38.657 38.000 0.412 0.000 1.404 65 I HN 0.548 nan 8.210 nan 0.000 0.587 66 K N 4.070 124.482 120.400 0.020 0.000 4.493 66 K HA 0.202 4.521 4.320 -0.002 0.000 0.206 66 K C 0.896 177.509 176.600 0.021 0.000 1.105 66 K CA -0.195 56.099 56.287 0.012 0.000 1.928 66 K CB -0.499 32.004 32.500 0.004 0.000 2.779 66 K HN 0.503 nan 8.250 nan 0.000 0.614 67 D N 0.619 121.023 120.400 0.006 0.000 2.149 67 D HA 0.059 4.698 4.640 -0.002 0.000 0.201 67 D C 0.226 176.494 176.300 -0.053 0.000 0.972 67 D CA 0.801 54.784 54.000 -0.029 0.000 0.835 67 D CB 0.294 41.078 40.800 -0.026 0.000 0.966 67 D HN 0.407 nan 8.370 nan 0.000 0.476 68 A N -0.486 122.332 122.820 -0.002 0.000 2.601 68 A HA 0.670 4.989 4.320 -0.002 0.000 0.291 68 A C -1.418 176.213 177.584 0.077 0.000 1.075 68 A CA -0.757 51.276 52.037 -0.007 0.000 0.671 68 A CB 1.209 20.189 19.000 -0.034 0.000 1.277 68 A HN 0.071 nan 8.150 nan 0.000 0.417 69 M N -0.386 119.257 119.600 0.073 0.000 2.531 69 M HA 0.819 5.298 4.480 -0.002 0.000 0.286 69 M C -1.410 174.904 176.300 0.023 0.000 1.232 69 M CA -0.293 55.047 55.300 0.066 0.000 0.877 69 M CB 2.281 34.913 32.600 0.054 0.000 1.726 69 M HN 0.471 nan 8.290 nan 0.000 0.463 70 T N 3.060 117.632 114.554 0.030 0.000 2.848 70 T HA 0.714 5.063 4.350 -0.002 0.000 0.285 70 T C -0.734 173.990 174.700 0.041 0.000 0.995 70 T CA -0.469 61.645 62.100 0.024 0.000 0.970 70 T CB 1.420 70.279 68.868 -0.016 0.000 0.976 70 T HN 0.608 nan 8.240 nan 0.000 0.441 71 I N 2.527 123.077 120.570 -0.032 0.000 2.406 71 I HA 0.377 4.546 4.170 -0.002 0.000 0.290 71 I C 0.024 176.076 176.117 -0.107 0.000 0.999 71 I CA -0.607 60.629 61.300 -0.107 0.000 1.124 71 I CB 1.780 39.706 38.000 -0.124 0.000 1.289 71 I HN 0.477 nan 8.210 nan 0.000 0.441 72 E N 5.478 125.577 120.200 -0.167 0.000 2.191 72 E HA 0.305 4.654 4.350 -0.002 0.000 0.263 72 E C -1.783 174.673 176.600 -0.240 0.000 0.881 72 E CA -0.644 55.678 56.400 -0.130 0.000 0.757 72 E CB 1.830 31.508 29.700 -0.037 0.000 1.147 72 E HN 0.382 nan 8.360 nan 0.000 0.414 73 W N 1.488 122.708 121.300 -0.133 0.000 2.529 73 W HA 0.305 4.964 4.660 -0.001 0.000 0.321 73 W C -0.093 176.437 176.519 0.018 0.000 1.047 73 W CA -0.459 56.839 57.345 -0.077 0.000 1.216 73 W CB 1.908 31.232 29.460 -0.226 0.000 1.357 73 W HN 0.179 nan 8.180 nan 0.000 0.489 74 T N 4.912 119.649 114.554 0.305 0.000 2.770 74 T HA 0.605 4.954 4.350 -0.002 0.000 0.283 74 T C -0.935 173.949 174.700 0.308 0.000 0.988 74 T CA -0.392 61.822 62.100 0.191 0.000 0.957 74 T CB 0.137 69.033 68.868 0.046 0.000 0.930 74 T HN 0.257 nan 8.240 nan 0.000 0.443 75 F N 1.340 121.398 119.950 0.180 0.000 2.664 75 F HA 0.909 5.435 4.527 -0.002 0.000 0.317 75 F C -0.678 175.249 175.800 0.212 0.000 1.108 75 F CA -1.634 56.503 58.000 0.228 0.000 0.957 75 F CB 1.657 40.850 39.000 0.323 0.000 1.365 75 F HN 0.601 nan 8.300 nan 0.000 0.475 76 R N 0.752 121.432 120.500 0.300 0.000 2.739 76 R HA 0.739 5.078 4.340 -0.002 0.000 0.271 76 R C -2.024 174.551 176.300 0.459 0.000 1.010 76 R CA -0.832 55.415 56.100 0.245 0.000 0.897 76 R CB 1.758 32.119 30.300 0.102 0.000 1.236 76 R HN 0.887 nan 8.270 nan 0.000 0.466 77 S N 1.926 117.891 115.700 0.441 0.000 2.473 77 S HA 0.690 5.159 4.470 -0.002 0.000 0.307 77 S C -1.565 173.184 174.600 0.249 0.000 1.094 77 S CA -0.601 57.774 58.200 0.292 0.000 1.070 77 S CB 0.666 64.107 63.200 0.402 0.000 1.019 77 S HN 0.486 nan 8.310 nan 0.000 0.480 78 F N 2.784 122.711 119.950 -0.038 0.000 2.588 78 F HA 0.665 5.191 4.527 -0.002 0.000 0.310 78 F C 0.864 176.647 175.800 -0.029 0.000 1.082 78 F CA 0.499 58.484 58.000 -0.024 0.000 0.929 78 F CB 1.945 40.944 39.000 -0.003 0.000 1.254 78 F HN 0.859 nan 8.300 nan 0.000 0.455 79 G N 2.830 111.167 108.800 -0.772 0.000 2.238 79 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 79 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 79 G C -0.733 174.068 174.900 -0.165 0.000 0.996 79 G CA 0.077 44.915 45.100 -0.437 0.000 0.632 79 G HN 0.942 nan 8.290 nan 0.000 0.503 80 F N 0.957 120.713 119.950 -0.323 0.000 2.604 80 F HA 0.755 5.283 4.527 0.002 0.000 0.316 80 F C -0.658 175.024 175.800 -0.197 0.000 1.136 80 F CA -1.164 56.708 58.000 -0.215 0.000 0.989 80 F CB 1.593 40.503 39.000 -0.149 0.000 1.258 80 F HN 0.183 nan 8.300 nan 0.000 0.451 81 R N 4.166 124.027 120.500 -1.064 0.000 2.534 81 R HA 0.786 5.125 4.340 -0.002 0.000 0.301 81 R C -0.434 175.139 176.300 -1.213 0.000 0.961 81 R CA -0.046 55.547 56.100 -0.845 0.000 0.871 81 R CB 1.656 31.652 30.300 -0.507 0.000 1.170 81 R HN 1.223 nan 8.270 nan 0.000 0.446 82 G N 1.322 109.697 108.800 -0.710 0.000 2.343 82 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.465 82 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.465 82 G C -1.227 173.701 174.900 0.047 0.000 1.282 82 G CA -0.478 44.404 45.100 -0.363 0.000 0.996 82 G HN 0.743 nan 8.290 nan 0.000 0.521 83 S N -1.160 114.639 115.700 0.164 0.000 2.576 83 S HA 0.729 5.198 4.470 -0.002 0.000 0.276 83 S C 0.298 175.084 174.600 0.309 0.000 1.339 83 S CA 0.843 59.166 58.200 0.205 0.000 1.039 83 S CB 1.781 65.062 63.200 0.135 0.000 0.902 83 S HN 2.219 nan 8.310 nan 0.000 0.516 84 T N 0.219 114.920 114.554 0.244 0.000 2.786 84 T HA 0.371 4.720 4.350 -0.002 0.000 0.316 84 T C -0.051 174.749 174.700 0.167 0.000 1.503 84 T CA -0.908 61.306 62.100 0.189 0.000 1.019 84 T CB 1.034 70.034 68.868 0.220 0.000 1.415 84 T HN 0.630 nan 8.240 nan 0.000 0.496 85 K N 0.902 121.370 120.400 0.114 0.000 2.432 85 K HA 0.203 4.522 4.320 -0.002 0.000 0.196 85 K C 1.304 178.005 176.600 0.168 0.000 1.038 85 K CA 0.393 56.742 56.287 0.103 0.000 0.986 85 K CB -0.163 32.357 32.500 0.034 0.000 0.782 85 K HN 0.612 nan 8.250 nan 0.000 0.485 86 G N 0.725 109.668 108.800 0.238 0.000 2.599 86 G HA2 0.460 4.419 3.960 -0.002 0.000 0.264 86 G HA3 0.460 4.419 3.960 -0.002 0.000 0.264 86 G C -0.158 174.988 174.900 0.410 0.000 1.200 86 G CA -0.063 45.246 45.100 0.348 0.000 0.896 86 G HN 0.259 nan 8.290 nan 0.000 0.536 87 G N -1.551 107.389 108.800 0.234 0.000 2.523 87 G HA2 0.553 4.512 3.960 -0.002 0.000 0.291 87 G HA3 0.553 4.512 3.960 -0.002 0.000 0.291 87 G C -2.110 172.280 174.900 -0.850 0.000 1.450 87 G CA -0.673 44.295 45.100 -0.219 0.000 0.790 87 G HN 1.142 nan 8.290 nan 0.000 0.496 88 L N 0.728 121.310 121.223 -1.068 0.000 2.356 88 L HA 0.923 5.262 4.340 -0.002 0.000 0.277 88 L C 0.015 176.248 176.870 -1.061 0.000 0.996 88 L CA -0.668 53.481 54.840 -1.152 0.000 0.822 88 L CB 1.406 42.766 42.059 -1.164 0.000 1.256 88 L HN 1.245 nan 8.230 nan 0.000 0.413 89 A N 4.299 126.467 122.820 -1.087 0.000 2.350 89 A HA 0.852 5.171 4.320 -0.002 0.000 0.324 89 A C -1.503 175.182 177.584 -1.498 0.000 1.118 89 A CA -0.364 50.963 52.037 -1.183 0.000 0.783 89 A CB 0.734 19.050 19.000 -1.140 0.000 1.236 89 A HN 0.564 nan 8.150 nan 0.000 0.457 90 F N 0.290 119.635 119.950 -1.009 0.000 2.507 90 F HA 0.622 5.149 4.527 -0.000 0.000 0.325 90 F C -0.738 174.656 175.800 -0.677 0.000 1.116 90 F CA -0.129 57.370 58.000 -0.836 0.000 0.930 90 F CB 1.793 40.361 39.000 -0.720 0.000 1.146 90 F HN 0.616 nan 8.300 nan 0.000 0.447 91 W N 4.409 125.638 121.300 -0.117 0.000 2.736 91 W HA 0.720 5.379 4.660 -0.003 0.000 0.335 91 W C -1.432 175.171 176.519 0.139 0.000 1.059 91 W CA -0.863 56.480 57.345 -0.004 0.000 1.226 91 W CB 1.729 31.151 29.460 -0.063 0.000 1.416 91 W HN 0.171 nan 8.180 nan 0.000 0.505 92 L N 3.746 125.245 121.223 0.461 0.000 2.427 92 L HA 0.473 4.812 4.340 -0.002 0.000 0.264 92 L C -0.781 176.386 176.870 0.494 0.000 0.989 92 L CA -0.904 54.150 54.840 0.355 0.000 0.865 92 L CB 0.556 42.644 42.059 0.048 0.000 1.209 92 L HN 0.341 nan 8.230 nan 0.000 0.430 93 K N 3.069 123.782 120.400 0.522 0.000 2.267 93 K HA 0.741 5.060 4.320 -0.002 0.000 0.246 93 K C -0.868 175.929 176.600 0.328 0.000 0.954 93 K CA -0.726 55.833 56.287 0.452 0.000 0.824 93 K CB 2.347 35.054 32.500 0.346 0.000 1.167 93 K HN 0.563 nan 8.250 nan 0.000 0.431 94 Q N -0.501 119.447 119.800 0.247 0.000 2.991 94 Q HA 0.566 4.905 4.340 -0.002 0.000 0.322 94 Q C -0.429 175.620 176.000 0.082 0.000 0.978 94 Q CA -0.823 55.043 55.803 0.105 0.000 0.787 94 Q CB 1.965 30.730 28.738 0.044 0.000 1.492 94 Q HN 0.790 nan 8.270 nan 0.000 0.498 95 G N 0.979 109.797 108.800 0.030 0.000 2.750 95 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.228 95 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.228 95 G C -0.846 174.052 174.900 -0.005 0.000 1.367 95 G CA -0.570 44.540 45.100 0.017 0.000 0.871 95 G HN 0.512 nan 8.290 nan 0.000 0.560 96 N N 1.677 120.368 118.700 -0.014 0.000 2.530 96 N HA 0.414 5.153 4.740 -0.002 0.000 0.273 96 N C 0.539 176.015 175.510 -0.057 0.000 1.173 96 N CA 0.564 53.592 53.050 -0.036 0.000 0.967 96 N CB 1.152 39.619 38.487 -0.033 0.000 1.109 96 N HN 0.875 nan 8.380 nan 0.000 0.453 97 E N -0.273 119.870 120.200 -0.095 0.000 2.249 97 E HA 0.600 4.949 4.350 -0.002 0.000 0.280 97 E C 0.285 176.806 176.600 -0.133 0.000 1.016 97 E CA -1.052 55.256 56.400 -0.154 0.000 0.830 97 E CB 1.038 30.599 29.700 -0.232 0.000 1.081 97 E HN 0.479 nan 8.360 nan 0.000 0.395 98 G N 1.560 110.275 108.800 -0.142 0.000 2.849 98 G HA2 0.190 4.149 3.960 -0.002 0.000 0.174 98 G HA3 0.190 4.149 3.960 -0.002 0.000 0.174 98 G C -0.190 174.628 174.900 -0.136 0.000 1.370 98 G CA -0.012 45.021 45.100 -0.112 0.000 1.040 98 G HN 0.780 nan 8.290 nan 0.000 0.582 99 D N -1.506 118.829 120.400 -0.108 0.000 2.535 99 D HA 0.157 4.796 4.640 -0.002 0.000 0.229 99 D C 0.343 176.585 176.300 -0.096 0.000 1.238 99 D CA -0.198 53.740 54.000 -0.104 0.000 0.824 99 D CB 0.266 41.023 40.800 -0.072 0.000 1.045 99 D HN 0.150 nan 8.370 nan 0.000 0.500 100 S N -0.097 115.539 115.700 -0.106 0.000 2.554 100 S HA 0.445 4.914 4.470 -0.002 0.000 0.278 100 S C 0.760 175.303 174.600 -0.096 0.000 1.242 100 S CA -0.214 57.937 58.200 -0.082 0.000 1.051 100 S CB 1.009 64.173 63.200 -0.060 0.000 0.986 100 S HN 0.286 nan 8.310 nan 0.000 0.502 101 T N 0.553 115.071 114.554 -0.061 0.000 3.252 101 T HA 0.223 4.572 4.350 -0.002 0.000 0.286 101 T C 1.015 175.696 174.700 -0.031 0.000 1.013 101 T CA -0.112 61.963 62.100 -0.042 0.000 0.914 101 T CB -0.094 68.762 68.868 -0.019 0.000 1.131 101 T HN 0.776 nan 8.240 nan 0.000 0.529 102 E N 0.812 120.991 120.200 -0.035 0.000 2.204 102 E HA -0.025 4.324 4.350 -0.002 0.000 0.194 102 E C 0.561 177.128 176.600 -0.056 0.000 0.989 102 E CA 0.231 56.607 56.400 -0.041 0.000 0.824 102 E CB -0.079 29.604 29.700 -0.028 0.000 0.756 102 E HN 0.435 nan 8.360 nan 0.000 0.477 103 L N 1.183 122.410 121.223 0.007 0.000 2.277 103 L HA 0.236 4.575 4.340 -0.002 0.000 0.284 103 L C -0.925 176.077 176.870 0.219 0.000 1.028 103 L CA -0.572 54.311 54.840 0.072 0.000 0.835 103 L CB -0.121 42.074 42.059 0.227 0.000 1.215 103 L HN 0.134 nan 8.230 nan 0.000 0.425 104 F N 4.418 124.400 119.950 0.053 0.000 3.079 104 F HA -0.196 4.331 4.527 0.001 0.000 0.274 104 F C 1.641 177.463 175.800 0.036 0.000 0.940 104 F CA 1.269 59.273 58.000 0.005 0.000 0.932 104 F CB -1.760 37.190 39.000 -0.085 0.000 0.891 104 F HN 0.854 nan 8.300 nan 0.000 0.722 105 G N -1.015 107.838 108.800 0.089 0.000 2.155 105 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.257 105 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.257 105 G C 1.077 176.033 174.900 0.095 0.000 0.983 105 G CA 0.460 45.599 45.100 0.065 0.000 0.676 105 G HN 1.408 nan 8.290 nan 0.000 0.528 106 G N -1.786 107.090 108.800 0.128 0.000 2.695 106 G HA2 0.556 4.515 3.960 -0.002 0.000 0.205 106 G HA3 0.556 4.515 3.960 -0.002 0.000 0.205 106 G C 0.211 174.932 174.900 -0.297 0.000 1.068 106 G CA 1.427 46.552 45.100 0.042 0.000 0.842 106 G HN 1.416 nan 8.290 nan 0.000 0.628 107 S N -0.827 114.672 115.700 -0.334 0.000 2.588 107 S HA 0.569 5.038 4.470 -0.002 0.000 0.269 107 S C -0.608 173.893 174.600 -0.165 0.000 1.157 107 S CA -0.077 57.846 58.200 -0.461 0.000 0.824 107 S CB 1.332 63.906 63.200 -1.043 0.000 1.126 107 S HN 0.401 nan 8.310 nan 0.000 0.464 108 S N 1.122 116.762 115.700 -0.100 0.000 2.573 108 S HA 0.223 4.692 4.470 -0.002 0.000 0.277 108 S C 1.164 175.869 174.600 0.175 0.000 1.346 108 S CA 0.110 58.326 58.200 0.027 0.000 1.034 108 S CB 0.358 63.578 63.200 0.034 0.000 0.879 108 S HN 0.693 nan 8.310 nan 0.000 0.528 109 K N 1.795 122.303 120.400 0.180 0.000 2.147 109 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 109 K C 0.652 177.445 176.600 0.321 0.000 1.049 109 K CA 0.997 57.449 56.287 0.274 0.000 0.936 109 K CB -0.074 32.512 32.500 0.144 0.000 0.722 109 K HN 0.479 nan 8.250 nan 0.000 0.446 110 K N 1.357 121.875 120.400 0.198 0.000 2.250 110 K HA 0.100 4.419 4.320 -0.002 0.000 0.285 110 K C -1.057 175.661 176.600 0.197 0.000 1.097 110 K CA -0.324 56.028 56.287 0.109 0.000 0.913 110 K CB 0.097 32.625 32.500 0.047 0.000 1.179 110 K HN -0.078 nan 8.250 nan 0.000 0.462 111 F N 0.444 120.435 119.950 0.068 0.000 2.662 111 F HA 0.464 4.990 4.527 -0.002 0.000 0.312 111 F C -1.156 174.711 175.800 0.112 0.000 1.113 111 F CA -1.272 56.774 58.000 0.077 0.000 0.951 111 F CB 1.112 40.178 39.000 0.110 0.000 1.344 111 F HN 0.155 nan 8.300 nan 0.000 0.462 112 N N 1.157 120.008 118.700 0.251 0.000 2.424 112 N HA 0.613 5.352 4.740 -0.002 0.000 0.271 112 N C -0.012 175.774 175.510 0.460 0.000 0.985 112 N CA 0.164 53.331 53.050 0.196 0.000 0.921 112 N CB 1.663 40.239 38.487 0.148 0.000 1.149 112 N HN 1.200 nan 8.380 nan 0.000 0.492 113 G N 0.933 110.016 108.800 0.472 0.000 2.225 113 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.203 113 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.203 113 G C -2.066 173.302 174.900 0.780 0.000 1.335 113 G CA -0.771 44.748 45.100 0.698 0.000 1.183 113 G HN 0.448 nan 8.290 nan 0.000 0.488 114 L N 0.460 122.171 121.223 0.815 0.000 2.385 114 L HA 0.927 5.266 4.340 -0.002 0.000 0.273 114 L C -0.240 176.927 176.870 0.496 0.000 0.990 114 L CA -0.683 54.562 54.840 0.675 0.000 0.821 114 L CB 1.811 44.251 42.059 0.636 0.000 1.279 114 L HN 0.925 nan 8.230 nan 0.000 0.412 115 M N 6.032 125.847 119.600 0.357 0.000 2.181 115 M HA 0.560 5.039 4.480 -0.002 0.000 0.323 115 M C -1.697 174.561 176.300 -0.071 0.000 1.004 115 M CA -0.403 54.796 55.300 -0.169 0.000 0.941 115 M CB 1.190 33.552 32.600 -0.397 0.000 1.579 115 M HN 0.605 nan 8.290 nan 0.000 0.427 116 I N 5.700 126.123 120.570 -0.245 0.000 2.339 116 I HA 0.353 4.522 4.170 -0.002 0.000 0.290 116 I C -1.219 174.690 176.117 -0.347 0.000 0.994 116 I CA -0.830 60.373 61.300 -0.161 0.000 1.191 116 I CB 1.679 39.643 38.000 -0.061 0.000 1.343 116 I HN 0.558 nan 8.210 nan 0.000 0.458 117 L N 8.140 129.172 121.223 -0.319 0.000 2.333 117 L HA 0.552 4.892 4.340 -0.002 0.000 0.280 117 L C -1.258 175.357 176.870 -0.424 0.000 1.004 117 L CA -0.447 54.096 54.840 -0.495 0.000 0.820 117 L CB 1.518 43.292 42.059 -0.475 0.000 1.247 117 L HN 0.373 nan 8.230 nan 0.000 0.416 118 L N 6.236 127.133 121.223 -0.543 0.000 2.265 118 L HA 0.731 5.070 4.340 -0.002 0.000 0.289 118 L C -0.049 176.539 176.870 -0.471 0.000 1.033 118 L CA 0.094 54.603 54.840 -0.550 0.000 0.814 118 L CB 0.918 42.515 42.059 -0.770 0.000 1.203 118 L HN 0.783 nan 8.230 nan 0.000 0.423 119 R N 2.667 123.068 120.500 -0.164 0.000 2.741 119 R HA 0.587 4.926 4.340 -0.002 0.000 0.274 119 R C -1.640 174.841 176.300 0.302 0.000 1.029 119 R CA -1.029 55.142 56.100 0.119 0.000 0.880 119 R CB 1.053 31.353 30.300 0.000 0.000 1.264 119 R HN 0.342 nan 8.270 nan 0.000 0.465 120 L N 2.430 123.836 121.223 0.304 0.000 2.302 120 L HA 0.272 4.611 4.340 -0.002 0.000 0.285 120 L C -0.477 176.488 176.870 0.158 0.000 1.090 120 L CA -0.290 54.677 54.840 0.212 0.000 0.866 120 L CB 0.637 42.796 42.059 0.167 0.000 1.244 120 L HN 0.593 nan 8.230 nan 0.000 0.435 121 D N 2.357 122.833 120.400 0.127 0.000 2.345 121 D HA -0.065 4.574 4.640 -0.002 0.000 0.247 121 D C 0.518 176.883 176.300 0.109 0.000 1.108 121 D CA -0.280 53.789 54.000 0.115 0.000 0.894 121 D CB 1.539 42.386 40.800 0.078 0.000 1.203 121 D HN 0.657 nan 8.370 nan 0.000 0.430 122 D N 3.318 123.788 120.400 0.116 0.000 2.218 122 D HA -0.196 4.443 4.640 -0.002 0.000 0.204 122 D C 1.164 177.515 176.300 0.084 0.000 0.976 122 D CA 1.414 55.472 54.000 0.096 0.000 0.853 122 D CB 0.046 40.902 40.800 0.093 0.000 0.939 122 D HN 0.382 nan 8.370 nan 0.000 0.481 123 K N -0.405 120.053 120.400 0.097 0.000 2.214 123 K HA 0.242 4.561 4.320 -0.002 0.000 0.201 123 K C 2.195 178.841 176.600 0.077 0.000 1.049 123 K CA 0.121 56.459 56.287 0.086 0.000 0.978 123 K CB 0.304 32.865 32.500 0.102 0.000 0.842 123 K HN 0.155 nan 8.250 nan 0.000 0.474 124 L N 0.454 121.726 121.223 0.081 0.000 2.375 124 L HA 0.081 4.420 4.340 -0.002 0.000 0.215 124 L C 1.198 178.100 176.870 0.053 0.000 1.108 124 L CA 0.473 55.349 54.840 0.060 0.000 0.830 124 L CB -0.511 41.566 42.059 0.031 0.000 0.959 124 L HN 0.381 nan 8.230 nan 0.000 0.457 125 G N 0.688 109.524 108.800 0.061 0.000 2.542 125 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.235 125 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.235 125 G C -0.314 174.641 174.900 0.091 0.000 1.286 125 G CA -0.521 44.614 45.100 0.058 0.000 0.904 125 G HN 0.292 nan 8.290 nan 0.000 0.577 126 E N 1.085 121.337 120.200 0.087 0.000 2.493 126 E HA 0.416 4.765 4.350 -0.002 0.000 0.255 126 E C 0.475 177.219 176.600 0.240 0.000 0.999 126 E CA 1.017 57.533 56.400 0.193 0.000 0.934 126 E CB 0.413 30.134 29.700 0.035 0.000 0.940 126 E HN 1.022 nan 8.360 nan 0.000 0.473 127 S N 0.482 116.358 115.700 0.293 0.000 2.567 127 S HA 0.392 4.861 4.470 -0.002 0.000 0.270 127 S C -0.850 173.777 174.600 0.044 0.000 1.152 127 S CA -1.103 57.185 58.200 0.147 0.000 0.835 127 S CB 1.199 64.404 63.200 0.008 0.000 1.115 127 S HN 0.161 nan 8.310 nan 0.000 0.459 128 V N 2.292 122.189 119.914 -0.027 0.000 2.394 128 V HA 0.739 4.858 4.120 -0.002 0.000 0.282 128 V C 0.124 176.062 176.094 -0.261 0.000 1.031 128 V CA -0.103 62.110 62.300 -0.146 0.000 0.881 128 V CB 1.096 32.845 31.823 -0.124 0.000 0.982 128 V HN 1.132 nan 8.190 nan 0.000 0.451 129 T N 1.901 116.252 114.554 -0.338 0.000 2.861 129 T HA 0.838 5.187 4.350 -0.002 0.000 0.287 129 T C -0.470 173.957 174.700 -0.455 0.000 1.003 129 T CA -0.643 61.094 62.100 -0.604 0.000 0.977 129 T CB 1.908 70.303 68.868 -0.788 0.000 0.996 129 T HN 0.918 nan 8.240 nan 0.000 0.448 130 A N 2.917 125.299 122.820 -0.730 0.000 2.303 130 A HA 0.825 5.144 4.320 -0.002 0.000 0.320 130 A C -1.044 176.143 177.584 -0.662 0.000 1.192 130 A CA -0.859 50.803 52.037 -0.626 0.000 0.821 130 A CB 0.457 18.797 19.000 -1.100 0.000 1.188 130 A HN 0.778 nan 8.150 nan 0.000 0.492 131 F N 1.496 121.486 119.950 0.068 0.000 2.532 131 F HA 0.618 5.145 4.527 -0.000 0.000 0.321 131 F C -0.234 175.855 175.800 0.481 0.000 1.089 131 F CA -0.859 57.329 58.000 0.313 0.000 0.926 131 F CB 2.070 41.227 39.000 0.262 0.000 1.168 131 F HN 0.429 nan 8.300 nan 0.000 0.459 132 L N 2.977 124.529 121.223 0.548 0.000 2.334 132 L HA 0.602 4.941 4.340 -0.002 0.000 0.273 132 L C -0.881 176.042 176.870 0.087 0.000 1.013 132 L CA -0.341 54.657 54.840 0.263 0.000 0.816 132 L CB 1.480 43.509 42.059 -0.050 0.000 1.278 132 L HN 0.656 nan 8.230 nan 0.000 0.431 133 N N 0.425 119.055 118.700 -0.118 0.000 2.396 133 N HA 0.373 5.112 4.740 -0.002 0.000 0.275 133 N C -1.222 174.135 175.510 -0.255 0.000 1.218 133 N CA -0.428 52.393 53.050 -0.381 0.000 0.812 133 N CB 1.964 39.812 38.487 -1.065 0.000 1.592 133 N HN 0.611 nan 8.380 nan 0.000 0.480 134 D N 0.456 120.741 120.400 -0.191 0.000 2.538 134 D HA 0.264 4.903 4.640 -0.002 0.000 0.231 134 D C 0.962 177.215 176.300 -0.080 0.000 1.229 134 D CA 0.259 54.197 54.000 -0.103 0.000 0.828 134 D CB -0.399 40.350 40.800 -0.086 0.000 1.035 134 D HN 0.809 nan 8.370 nan 0.000 0.495 135 G N 0.610 109.343 108.800 -0.112 0.000 2.184 135 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.264 135 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.264 135 G C 1.198 176.068 174.900 -0.050 0.000 0.975 135 G CA 1.117 46.182 45.100 -0.059 0.000 0.642 135 G HN 0.639 nan 8.290 nan 0.000 0.536 136 T N -2.080 112.437 114.554 -0.062 0.000 3.044 136 T HA 0.440 4.789 4.350 -0.002 0.000 0.255 136 T C 0.847 175.525 174.700 -0.036 0.000 1.073 136 T CA 1.507 63.581 62.100 -0.042 0.000 1.125 136 T CB 0.177 69.020 68.868 -0.041 0.000 0.908 136 T HN 1.015 nan 8.240 nan 0.000 0.480 137 K N 0.199 120.570 120.400 -0.048 0.000 2.480 137 K HA 0.662 4.981 4.320 -0.002 0.000 0.258 137 K C -1.946 174.638 176.600 -0.026 0.000 0.990 137 K CA -0.974 55.295 56.287 -0.030 0.000 0.857 137 K CB 0.586 33.071 32.500 -0.025 0.000 1.384 137 K HN -0.284 nan 8.250 nan 0.000 0.446 138 D N 1.112 121.513 120.400 0.002 0.000 2.371 138 D HA 0.095 4.734 4.640 -0.002 0.000 0.256 138 D C -0.728 175.593 176.300 0.036 0.000 1.193 138 D CA -0.210 53.808 54.000 0.030 0.000 0.881 138 D CB 0.584 41.404 40.800 0.034 0.000 1.143 138 D HN 0.492 nan 8.370 nan 0.000 0.473 139 L N 3.096 124.357 121.223 0.064 0.000 2.418 139 L HA 0.147 4.486 4.340 -0.002 0.000 0.274 139 L C -0.258 176.668 176.870 0.093 0.000 1.135 139 L CA 0.167 55.061 54.840 0.091 0.000 0.870 139 L CB 0.504 42.672 42.059 0.181 0.000 1.154 139 L HN 0.212 nan 8.230 nan 0.000 0.462 140 D N 4.047 124.492 120.400 0.075 0.000 2.441 140 D HA 0.196 4.835 4.640 -0.002 0.000 0.231 140 D C 1.254 177.599 176.300 0.075 0.000 1.073 140 D CA -0.357 53.680 54.000 0.062 0.000 0.850 140 D CB 0.701 41.532 40.800 0.052 0.000 1.062 140 D HN 0.559 nan 8.370 nan 0.000 0.524 141 I N 0.649 121.241 120.570 0.037 0.000 3.001 141 I HA -0.033 4.136 4.170 -0.002 0.000 0.268 141 I C 0.951 177.171 176.117 0.173 0.000 1.267 141 I CA 0.432 61.762 61.300 0.050 0.000 1.472 141 I CB 0.036 37.955 38.000 -0.136 0.000 1.089 141 I HN 0.222 nan 8.210 nan 0.000 0.468 142 E N 2.465 122.736 120.200 0.119 0.000 2.028 142 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 142 E C 2.380 179.047 176.600 0.111 0.000 0.988 142 E CA 1.994 58.462 56.400 0.113 0.000 0.799 142 E CB -0.342 29.402 29.700 0.074 0.000 0.755 142 E HN 0.740 nan 8.360 nan 0.000 0.447 143 S N 0.785 116.541 115.700 0.093 0.000 2.517 143 S HA 0.005 4.474 4.470 -0.002 0.000 0.228 143 S C 1.328 175.973 174.600 0.076 0.000 1.060 143 S CA 0.199 58.440 58.200 0.069 0.000 0.937 143 S CB -0.385 62.843 63.200 0.048 0.000 0.840 143 S HN 0.190 nan 8.310 nan 0.000 0.546 144 S N 4.956 120.721 115.700 0.107 0.000 2.544 144 S HA 0.278 4.747 4.470 -0.002 0.000 0.290 144 S C -2.357 172.350 174.600 0.180 0.000 1.276 144 S CA -1.058 57.219 58.200 0.129 0.000 1.075 144 S CB -0.241 63.052 63.200 0.156 0.000 0.849 144 S HN 0.309 nan 8.310 nan 0.000 0.494 145 P HA 0.203 nan 4.420 nan 0.000 0.275 145 P C -0.535 176.668 177.300 -0.161 0.000 1.228 145 P CA -0.514 62.486 63.100 -0.166 0.000 0.786 145 P CB 0.168 31.730 31.700 -0.231 0.000 0.927 146 Y N 0.108 120.181 120.300 -0.379 0.000 2.314 146 Y HA 0.312 4.861 4.550 -0.002 0.000 0.334 146 Y C 1.489 177.136 175.900 -0.421 0.000 1.266 146 Y CA -0.895 56.683 58.100 -0.869 0.000 1.391 146 Y CB -0.355 37.275 38.460 -1.383 0.000 1.306 146 Y HN 0.387 nan 8.280 nan 0.000 0.558 147 F N -0.771 119.031 119.950 -0.247 0.000 2.754 147 F HA 0.764 5.290 4.527 -0.002 0.000 0.297 147 F C 0.348 176.009 175.800 -0.232 0.000 1.122 147 F CA -0.278 57.597 58.000 -0.208 0.000 1.400 147 F CB -0.092 38.796 39.000 -0.186 0.000 1.117 147 F HN 0.618 nan 8.300 nan 0.000 0.587 148 A N 0.205 122.495 122.820 -0.884 0.000 2.612 148 A HA 0.752 5.071 4.320 -0.002 0.000 0.293 148 A C -0.774 176.429 177.584 -0.635 0.000 1.075 148 A CA -0.040 51.526 52.037 -0.785 0.000 0.680 148 A CB 0.794 18.921 19.000 -1.456 0.000 1.279 148 A HN 0.671 nan 8.150 nan 0.000 0.411 149 S N -1.128 114.377 115.700 -0.325 0.000 2.587 149 S HA 0.793 5.262 4.470 -0.002 0.000 0.269 149 S C -0.499 174.072 174.600 -0.049 0.000 1.154 149 S CA -0.226 57.820 58.200 -0.257 0.000 0.824 149 S CB 0.757 63.738 63.200 -0.364 0.000 1.118 149 S HN 2.594 nan 8.310 nan 0.000 0.462 150 c N 0.581 119.164 118.600 -0.029 0.000 3.241 150 c HA 0.814 5.383 4.570 -0.002 0.000 0.312 150 c C -1.007 173.121 174.090 0.064 0.000 1.350 150 c CA -1.170 55.184 56.329 0.041 0.000 1.415 150 c CB -0.100 42.459 42.510 0.081 0.000 1.770 150 c HN 1.035 nan 8.230 nan 0.000 0.466 151 L N 1.660 122.944 121.223 0.101 0.000 2.326 151 L HA 0.682 5.021 4.340 -0.002 0.000 0.278 151 L C -0.631 176.386 176.870 0.245 0.000 1.092 151 L CA 0.065 54.984 54.840 0.131 0.000 0.810 151 L CB 1.007 43.114 42.059 0.081 0.000 1.153 151 L HN 0.747 nan 8.230 nan 0.000 0.439 152 F N 2.697 122.701 119.950 0.089 0.000 2.651 152 F HA 0.204 4.730 4.527 -0.002 0.000 0.329 152 F C -0.556 175.363 175.800 0.199 0.000 1.186 152 F CA -0.547 57.532 58.000 0.132 0.000 1.046 152 F CB 1.457 40.545 39.000 0.147 0.000 1.296 152 F HN 0.386 nan 8.300 nan 0.000 0.497 153 Q N 5.471 124.988 119.800 -0.472 0.000 2.295 153 Q HA 0.159 4.498 4.340 -0.002 0.000 0.259 153 Q C -0.779 174.993 176.000 -0.381 0.000 0.976 153 Q CA 0.110 55.703 55.803 -0.350 0.000 0.923 153 Q CB 0.957 29.512 28.738 -0.304 0.000 1.185 153 Q HN 0.933 nan 8.270 nan 0.000 0.410 154 Y N 1.140 121.398 120.300 -0.071 0.000 2.476 154 Y HA 0.333 4.881 4.550 -0.002 0.000 0.274 154 Y C 0.256 176.229 175.900 0.122 0.000 1.120 154 Y CA -0.542 57.639 58.100 0.135 0.000 1.214 154 Y CB 0.349 39.113 38.460 0.507 0.000 1.285 154 Y HN 0.372 nan 8.280 nan 0.000 0.520 155 Q N 2.575 121.973 119.800 -0.671 0.000 2.337 155 Q HA 0.021 4.360 4.340 -0.002 0.000 0.270 155 Q C -0.453 175.427 176.000 -0.201 0.000 1.002 155 Q CA 0.827 56.384 55.803 -0.409 0.000 0.888 155 Q CB 0.454 28.891 28.738 -0.503 0.000 1.222 155 Q HN 0.408 nan 8.270 nan 0.000 0.400 156 D N 0.896 121.210 120.400 -0.143 0.000 2.697 156 D HA -0.171 4.468 4.640 -0.002 0.000 0.238 156 D C -1.315 174.981 176.300 -0.007 0.000 1.152 156 D CA 0.810 54.678 54.000 -0.219 0.000 0.666 156 D CB -0.718 39.873 40.800 -0.349 0.000 1.037 156 D HN 0.315 nan 8.370 nan 0.000 0.423 157 S N 0.786 116.604 115.700 0.196 0.000 2.498 157 S HA 0.413 4.882 4.470 -0.002 0.000 0.324 157 S C 1.091 175.860 174.600 0.282 0.000 1.071 157 S CA -0.795 57.521 58.200 0.194 0.000 1.113 157 S CB 1.017 64.272 63.200 0.091 0.000 0.976 157 S HN 0.240 nan 8.310 nan 0.000 0.462 158 M N 5.224 124.957 119.600 0.222 0.000 2.149 158 M HA 0.076 4.555 4.480 -0.002 0.000 0.261 158 M C 0.338 176.602 176.300 -0.061 0.000 1.064 158 M CA 1.363 56.643 55.300 -0.033 0.000 1.102 158 M CB -0.552 32.035 32.600 -0.020 0.000 1.369 158 M HN 0.481 nan 8.290 nan 0.000 0.408 159 V N 2.893 122.796 119.914 -0.019 0.000 2.432 159 V HA 0.235 4.354 4.120 -0.002 0.000 0.271 159 V C -1.952 174.112 176.094 -0.050 0.000 1.046 159 V CA -1.500 60.776 62.300 -0.040 0.000 0.945 159 V CB 0.407 32.211 31.823 -0.032 0.000 0.992 159 V HN 0.230 nan 8.190 nan 0.000 0.471 160 P HA 0.352 nan 4.420 nan 0.000 0.277 160 P C -0.510 176.672 177.300 -0.197 0.000 1.271 160 P CA -0.389 62.619 63.100 -0.153 0.000 0.795 160 P CB 0.795 32.417 31.700 -0.129 0.000 1.101 161 S N -1.219 114.218 115.700 -0.438 0.000 2.600 161 S HA 0.591 5.060 4.470 -0.002 0.000 0.300 161 S C -0.642 173.767 174.600 -0.318 0.000 1.087 161 S CA -0.450 57.549 58.200 -0.334 0.000 0.965 161 S CB 1.261 64.333 63.200 -0.214 0.000 1.089 161 S HN 0.361 nan 8.310 nan 0.000 0.496 162 T N 2.307 116.813 114.554 -0.081 0.000 2.770 162 T HA 0.451 4.800 4.350 -0.002 0.000 0.283 162 T C -0.688 174.020 174.700 0.014 0.000 0.988 162 T CA -0.364 61.732 62.100 -0.007 0.000 0.957 162 T CB 0.531 69.383 68.868 -0.027 0.000 0.930 162 T HN 0.462 nan 8.240 nan 0.000 0.443 163 L N 4.316 125.566 121.223 0.045 0.000 2.272 163 L HA 0.610 4.949 4.340 -0.002 0.000 0.289 163 L C 0.063 176.868 176.870 -0.109 0.000 1.032 163 L CA -0.722 54.053 54.840 -0.109 0.000 0.810 163 L CB 0.561 42.424 42.059 -0.328 0.000 1.205 163 L HN 0.492 nan 8.230 nan 0.000 0.422 164 R N 5.595 126.015 120.500 -0.133 0.000 2.337 164 R HA 0.445 4.784 4.340 -0.002 0.000 0.319 164 R C -1.811 174.409 176.300 -0.134 0.000 0.954 164 R CA -0.769 55.263 56.100 -0.114 0.000 0.840 164 R CB 1.381 31.616 30.300 -0.109 0.000 1.164 164 R HN 0.634 nan 8.270 nan 0.000 0.472 165 L N 3.884 125.049 121.223 -0.097 0.000 2.287 165 L HA 0.476 4.815 4.340 -0.002 0.000 0.287 165 L C -1.112 175.734 176.870 -0.041 0.000 1.022 165 L CA 0.173 54.965 54.840 -0.081 0.000 0.814 165 L CB 2.080 44.116 42.059 -0.037 0.000 1.217 165 L HN 0.571 nan 8.230 nan 0.000 0.420 166 T N 4.684 119.227 114.554 -0.019 0.000 2.807 166 T HA 0.383 4.732 4.350 -0.002 0.000 0.279 166 T C -1.526 173.262 174.700 0.146 0.000 0.993 166 T CA -0.147 61.969 62.100 0.026 0.000 0.970 166 T CB 0.877 69.737 68.868 -0.013 0.000 0.950 166 T HN 0.372 nan 8.240 nan 0.000 0.441 167 Y N 3.411 123.710 120.300 -0.002 0.000 2.350 167 Y HA 0.589 5.138 4.550 -0.001 0.000 0.338 167 Y C -0.605 175.336 175.900 0.068 0.000 0.961 167 Y CA -1.648 56.490 58.100 0.064 0.000 1.100 167 Y CB 1.244 39.722 38.460 0.030 0.000 1.179 167 Y HN 0.548 nan 8.280 nan 0.000 0.454 168 N N 8.586 127.077 118.700 -0.348 0.000 2.762 168 N HA 0.338 5.077 4.740 -0.002 0.000 0.252 168 N C -2.507 172.720 175.510 -0.472 0.000 1.269 168 N CA -2.324 50.533 53.050 -0.321 0.000 0.799 168 N CB 1.505 39.914 38.487 -0.131 0.000 1.173 168 N HN 0.320 nan 8.380 nan 0.000 0.516 169 P HA -0.185 nan 4.420 nan 0.000 0.216 169 P C 1.669 178.638 177.300 -0.552 0.000 1.154 169 P CA 0.691 63.352 63.100 -0.732 0.000 0.865 169 P CB 0.424 31.895 31.700 -0.381 0.000 0.789 170 L N 0.097 121.140 121.223 -0.298 0.000 2.042 170 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 170 L C 0.963 177.735 176.870 -0.163 0.000 1.076 170 L CA 2.018 56.746 54.840 -0.186 0.000 0.749 170 L CB -1.454 40.537 42.059 -0.113 0.000 0.893 170 L HN -0.141 nan 8.230 nan 0.000 0.432 171 D N 0.626 120.932 120.400 -0.156 0.000 3.085 171 D HA 0.022 4.661 4.640 -0.002 0.000 0.243 171 D C -0.097 176.155 176.300 -0.079 0.000 1.232 171 D CA -0.044 53.902 54.000 -0.090 0.000 0.913 171 D CB -0.971 39.793 40.800 -0.060 0.000 1.108 171 D HN 0.324 nan 8.370 nan 0.000 0.468 172 N N 2.515 121.148 118.700 -0.112 0.000 2.714 172 N HA -0.257 4.482 4.740 -0.002 0.000 0.252 172 N C -0.599 174.947 175.510 0.060 0.000 1.014 172 N CA 0.772 53.801 53.050 -0.036 0.000 0.735 172 N CB -1.015 37.495 38.487 0.039 0.000 0.924 172 N HN 0.582 nan 8.380 nan 0.000 0.540 173 H N -3.497 115.579 119.070 0.010 0.000 2.770 173 H HA -0.213 4.342 4.556 -0.002 0.000 0.309 173 H C 0.485 175.924 175.328 0.184 0.000 1.206 173 H CA 0.754 56.845 56.048 0.071 0.000 1.147 173 H CB -1.361 28.524 29.762 0.204 0.000 1.422 173 H HN 0.384 nan 8.280 nan 0.000 0.420 174 L N 1.072 122.379 121.223 0.141 0.000 2.462 174 L HA 0.241 4.580 4.340 -0.002 0.000 0.272 174 L C 0.020 177.077 176.870 0.312 0.000 1.166 174 L CA 0.006 54.959 54.840 0.188 0.000 0.880 174 L CB 0.328 42.442 42.059 0.090 0.000 1.142 174 L HN 0.284 nan 8.230 nan 0.000 0.473 175 L N 6.398 127.851 121.223 0.383 0.000 2.305 175 L HA 0.543 4.882 4.340 -0.002 0.000 0.284 175 L C -0.704 176.326 176.870 0.267 0.000 1.013 175 L CA -0.082 55.015 54.840 0.427 0.000 0.819 175 L CB 0.965 43.335 42.059 0.520 0.000 1.227 175 L HN 0.744 nan 8.230 nan 0.000 0.417 176 K N 4.670 125.123 120.400 0.088 0.000 2.427 176 K HA 0.659 4.978 4.320 -0.002 0.000 0.252 176 K C -2.059 174.347 176.600 -0.325 0.000 0.931 176 K CA -0.795 55.419 56.287 -0.121 0.000 0.793 176 K CB 1.830 34.296 32.500 -0.056 0.000 1.211 176 K HN 0.565 nan 8.250 nan 0.000 0.426 177 L N 3.425 124.246 121.223 -0.670 0.000 2.349 177 L HA 0.409 4.748 4.340 -0.002 0.000 0.278 177 L C -1.413 175.199 176.870 -0.430 0.000 0.996 177 L CA 0.024 54.481 54.840 -0.638 0.000 0.825 177 L CB 1.871 43.310 42.059 -1.033 0.000 1.243 177 L HN 0.705 nan 8.230 nan 0.000 0.412 178 Q N 5.259 124.892 119.800 -0.280 0.000 2.337 178 Q HA 0.668 5.007 4.340 -0.002 0.000 0.266 178 Q C -1.203 174.675 176.000 -0.203 0.000 1.023 178 Q CA -0.745 54.939 55.803 -0.198 0.000 0.829 178 Q CB 2.523 31.179 28.738 -0.137 0.000 1.306 178 Q HN 0.487 nan 8.270 nan 0.000 0.449 179 M N 2.218 121.703 119.600 -0.192 0.000 2.134 179 M HA 0.225 4.704 4.480 -0.002 0.000 0.310 179 M C -0.992 175.284 176.300 -0.040 0.000 0.966 179 M CA -0.442 54.703 55.300 -0.257 0.000 0.922 179 M CB 1.326 33.508 32.600 -0.698 0.000 1.537 179 M HN 0.639 nan 8.290 nan 0.000 0.424 180 D N 2.472 122.877 120.400 0.008 0.000 2.686 180 D HA -0.226 4.413 4.640 -0.002 0.000 0.235 180 D C 0.010 176.330 176.300 0.032 0.000 1.160 180 D CA 1.039 55.077 54.000 0.064 0.000 0.645 180 D CB -1.230 39.675 40.800 0.175 0.000 1.039 180 D HN 0.983 nan 8.370 nan 0.000 0.423 181 N N -1.533 117.158 118.700 -0.014 0.000 2.681 181 N HA -0.289 4.450 4.740 -0.002 0.000 0.250 181 N C -0.086 175.415 175.510 -0.015 0.000 1.133 181 N CA 1.260 54.295 53.050 -0.026 0.000 0.732 181 N CB -0.448 38.025 38.487 -0.023 0.000 1.107 181 N HN 0.481 nan 8.380 nan 0.000 0.559 182 R N 0.117 120.617 120.500 -0.001 0.000 2.589 182 R HA 0.530 4.869 4.340 -0.002 0.000 0.293 182 R C -0.408 175.877 176.300 -0.025 0.000 0.963 182 R CA -0.877 55.227 56.100 0.007 0.000 0.905 182 R CB 1.669 32.001 30.300 0.054 0.000 1.144 182 R HN -0.111 nan 8.270 nan 0.000 0.459 183 V N 2.915 122.813 119.914 -0.026 0.000 2.508 183 V HA -0.060 4.059 4.120 -0.002 0.000 0.281 183 V C 1.162 177.231 176.094 -0.041 0.000 1.041 183 V CA -0.074 62.192 62.300 -0.057 0.000 1.016 183 V CB 1.059 32.860 31.823 -0.036 0.000 0.984 183 V HN 0.995 nan 8.190 nan 0.000 0.478 184 c N 6.067 124.605 118.600 -0.104 0.000 2.564 184 c HA 0.355 4.924 4.570 -0.002 0.000 0.281 184 c C 0.564 174.701 174.090 0.079 0.000 1.314 184 c CA 0.487 56.790 56.329 -0.042 0.000 1.706 184 c CB -0.599 41.834 42.510 -0.129 0.000 2.109 184 c HN 0.851 nan 8.230 nan 0.000 0.502 185 F N -0.269 119.661 119.950 -0.034 0.000 2.686 185 F HA 0.702 5.227 4.527 -0.002 0.000 0.311 185 F C -1.196 174.624 175.800 0.033 0.000 1.128 185 F CA -0.973 57.024 58.000 -0.006 0.000 0.946 185 F CB 0.745 39.725 39.000 -0.034 0.000 1.336 185 F HN 0.105 nan 8.300 nan 0.000 0.457 186 Q N 1.037 121.041 119.800 0.339 0.000 2.331 186 Q HA 0.641 4.980 4.340 -0.002 0.000 0.272 186 Q C -1.499 174.714 176.000 0.355 0.000 1.062 186 Q CA -0.961 55.003 55.803 0.268 0.000 0.806 186 Q CB 2.788 31.604 28.738 0.131 0.000 1.312 186 Q HN 0.967 nan 8.270 nan 0.000 0.431 187 T N 0.342 115.111 114.554 0.358 0.000 2.840 187 T HA 0.428 4.777 4.350 -0.002 0.000 0.317 187 T C -0.887 173.946 174.700 0.222 0.000 1.401 187 T CA -0.380 61.883 62.100 0.273 0.000 1.028 187 T CB 1.324 70.376 68.868 0.307 0.000 1.317 187 T HN 0.618 nan 8.240 nan 0.000 0.495 188 R N 1.270 121.861 120.500 0.152 0.000 2.565 188 R HA 0.290 4.629 4.340 -0.002 0.000 0.347 188 R C 1.421 177.766 176.300 0.075 0.000 1.010 188 R CA -0.204 55.980 56.100 0.141 0.000 1.126 188 R CB 0.403 30.776 30.300 0.122 0.000 1.331 188 R HN 0.444 nan 8.270 nan 0.000 0.552 189 K N 0.360 120.768 120.400 0.014 0.000 2.361 189 K HA 0.087 4.406 4.320 -0.002 0.000 0.196 189 K C 0.558 177.055 176.600 -0.171 0.000 1.039 189 K CA 0.361 56.607 56.287 -0.069 0.000 1.001 189 K CB 0.779 33.229 32.500 -0.083 0.000 0.795 189 K HN -0.085 nan 8.250 nan 0.000 0.495 190 V N 2.231 122.024 119.914 -0.202 0.000 2.383 190 V HA 0.200 4.319 4.120 -0.002 0.000 0.275 190 V C -1.046 174.880 176.094 -0.280 0.000 1.036 190 V CA -0.426 61.651 62.300 -0.372 0.000 0.889 190 V CB 0.936 32.445 31.823 -0.524 0.000 0.985 190 V HN 0.022 nan 8.190 nan 0.000 0.459 191 K N 5.655 125.822 120.400 -0.388 0.000 2.316 191 K HA 0.651 4.970 4.320 -0.002 0.000 0.251 191 K C -1.162 175.189 176.600 -0.415 0.000 0.934 191 K CA -0.161 55.944 56.287 -0.303 0.000 0.802 191 K CB 1.938 34.268 32.500 -0.283 0.000 1.171 191 K HN 0.553 nan 8.250 nan 0.000 0.426 192 F N 1.178 121.158 119.950 0.049 0.000 2.452 192 F HA 0.474 5.000 4.527 -0.002 0.000 0.353 192 F C 0.640 176.461 175.800 0.034 0.000 1.089 192 F CA -1.085 56.956 58.000 0.069 0.000 1.080 192 F CB 0.703 39.828 39.000 0.208 0.000 1.399 192 F HN 0.168 nan 8.300 nan 0.000 0.492 193 M N 1.235 120.948 119.600 0.188 0.000 2.268 193 M HA 0.133 4.612 4.480 -0.002 0.000 0.349 193 M C 1.255 177.593 176.300 0.064 0.000 1.485 193 M CA 0.172 55.507 55.300 0.058 0.000 1.094 193 M CB 0.118 32.706 32.600 -0.019 0.000 1.843 193 M HN 0.849 nan 8.290 nan 0.000 0.460 194 G N 1.368 110.224 108.800 0.094 0.000 2.484 194 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.218 194 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.218 194 G C 0.802 175.747 174.900 0.076 0.000 1.130 194 G CA 0.238 45.424 45.100 0.142 0.000 0.784 194 G HN 0.672 nan 8.290 nan 0.000 0.543 195 S N -0.461 115.249 115.700 0.017 0.000 2.751 195 S HA 0.498 4.967 4.470 -0.002 0.000 0.247 195 S C -0.217 174.355 174.600 -0.047 0.000 1.103 195 S CA -0.373 57.822 58.200 -0.008 0.000 1.090 195 S CB 0.831 64.032 63.200 0.002 0.000 0.928 195 S HN 0.191 nan 8.310 nan 0.000 0.502 196 S N 2.492 118.132 115.700 -0.099 0.000 2.541 196 S HA 0.688 5.157 4.470 -0.002 0.000 0.280 196 S C -2.957 171.494 174.600 -0.249 0.000 1.112 196 S CA -1.587 56.532 58.200 -0.134 0.000 0.925 196 S CB 1.056 64.187 63.200 -0.114 0.000 1.067 196 S HN -0.000 nan 8.310 nan 0.000 0.479 197 P HA 0.326 nan 4.420 nan 0.000 0.272 197 P C -1.079 176.098 177.300 -0.205 0.000 1.230 197 P CA -0.146 62.875 63.100 -0.132 0.000 0.788 197 P CB 0.190 31.887 31.700 -0.005 0.000 0.949 198 F N 0.426 120.442 119.950 0.110 0.000 2.397 198 F HA 0.443 4.969 4.527 -0.002 0.000 0.331 198 F C 1.407 177.308 175.800 0.168 0.000 1.090 198 F CA -0.384 57.690 58.000 0.123 0.000 1.065 198 F CB 1.129 40.194 39.000 0.107 0.000 1.184 198 F HN -0.053 nan 8.300 nan 0.000 0.499 199 R N 3.042 123.772 120.500 0.383 0.000 2.294 199 R HA 0.633 4.972 4.340 -0.002 0.000 0.319 199 R C -1.110 175.505 176.300 0.526 0.000 0.984 199 R CA -0.619 55.704 56.100 0.371 0.000 0.861 199 R CB 1.406 31.843 30.300 0.229 0.000 1.104 199 R HN 0.597 nan 8.270 nan 0.000 0.451 200 I N 1.619 122.473 120.570 0.475 0.000 2.433 200 I HA 0.598 4.767 4.170 -0.002 0.000 0.292 200 I C 0.477 176.802 176.117 0.348 0.000 1.001 200 I CA -0.360 61.184 61.300 0.405 0.000 1.119 200 I CB 2.224 40.387 38.000 0.272 0.000 1.289 200 I HN 0.741 nan 8.210 nan 0.000 0.438 201 G N 2.611 111.457 108.800 0.078 0.000 2.548 201 G HA2 0.587 4.546 3.960 -0.002 0.000 0.301 201 G HA3 0.587 4.546 3.960 -0.002 0.000 0.301 201 G C -1.657 172.960 174.900 -0.470 0.000 1.349 201 G CA -0.372 44.458 45.100 -0.451 0.000 0.792 201 G HN 0.472 nan 8.290 nan 0.000 0.481 202 T N -1.170 112.961 114.554 -0.705 0.000 2.923 202 T HA 0.767 5.116 4.350 -0.002 0.000 0.311 202 T C -0.648 173.730 174.700 -0.538 0.000 1.183 202 T CA 0.398 62.028 62.100 -0.784 0.000 1.020 202 T CB 1.431 69.531 68.868 -1.280 0.000 1.165 202 T HN 1.860 nan 8.240 nan 0.000 0.482 203 S N 1.676 117.133 115.700 -0.406 0.000 2.579 203 S HA 0.964 5.433 4.470 -0.002 0.000 0.272 203 S C -1.034 173.387 174.600 -0.298 0.000 1.141 203 S CA -0.463 57.616 58.200 -0.202 0.000 0.843 203 S CB 1.567 64.826 63.200 0.099 0.000 1.122 203 S HN 1.456 nan 8.310 nan 0.000 0.468 204 A N 0.807 123.514 122.820 -0.188 0.000 2.609 204 A HA 0.891 5.210 4.320 -0.002 0.000 0.291 204 A C -1.556 176.007 177.584 -0.035 0.000 1.096 204 A CA -0.762 51.130 52.037 -0.241 0.000 0.684 204 A CB 1.305 20.045 19.000 -0.432 0.000 1.282 204 A HN 1.462 nan 8.150 nan 0.000 0.412 205 I N 1.141 121.720 120.570 0.016 0.000 2.722 205 I HA 0.488 4.657 4.170 -0.002 0.000 0.295 205 I C -1.256 174.998 176.117 0.229 0.000 1.161 205 I CA -0.625 60.737 61.300 0.104 0.000 1.032 205 I CB 2.104 40.123 38.000 0.032 0.000 1.244 205 I HN 1.017 nan 8.210 nan 0.000 0.421 206 N N 4.086 122.917 118.700 0.219 0.000 2.989 206 N HA 0.598 5.337 4.740 -0.002 0.000 0.338 206 N C -1.356 174.205 175.510 0.084 0.000 1.369 206 N CA -0.431 52.753 53.050 0.222 0.000 0.794 206 N CB 0.787 39.387 38.487 0.190 0.000 1.359 206 N HN 0.591 nan 8.380 nan 0.000 0.609 207 D N -2.446 117.964 120.400 0.017 0.000 2.961 207 D HA 0.503 5.142 4.640 -0.002 0.000 0.257 207 D C 0.731 176.980 176.300 -0.085 0.000 1.211 207 D CA -0.155 53.825 54.000 -0.035 0.000 1.066 207 D CB -0.061 40.715 40.800 -0.041 0.000 1.291 207 D HN 0.538 nan 8.370 nan 0.000 0.629 208 A N -0.275 122.481 122.820 -0.106 0.000 2.015 208 A HA 0.098 4.417 4.320 -0.002 0.000 0.219 208 A C 1.159 178.633 177.584 -0.183 0.000 1.163 208 A CA 0.829 52.799 52.037 -0.112 0.000 0.646 208 A CB -0.864 18.083 19.000 -0.089 0.000 0.806 208 A HN 0.406 nan 8.150 nan 0.000 0.448 209 S N 0.091 115.591 115.700 -0.333 0.000 2.584 209 S HA 0.187 4.656 4.470 -0.002 0.000 0.270 209 S C 0.725 175.112 174.600 -0.354 0.000 1.346 209 S CA -0.318 57.546 58.200 -0.560 0.000 1.018 209 S CB 0.618 62.956 63.200 -1.437 0.000 0.899 209 S HN 0.272 nan 8.310 nan 0.000 0.542 210 K N 1.397 121.649 120.400 -0.247 0.000 2.684 210 K HA 0.147 4.466 4.320 -0.002 0.000 0.215 210 K C 0.151 176.703 176.600 -0.080 0.000 1.073 210 K CA -0.081 56.141 56.287 -0.107 0.000 1.197 210 K CB -0.278 32.193 32.500 -0.047 0.000 0.955 210 K HN 0.662 nan 8.250 nan 0.000 0.473 211 E N 0.923 121.049 120.200 -0.124 0.000 2.480 211 E HA -0.060 4.289 4.350 -0.002 0.000 0.258 211 E C -0.767 175.693 176.600 -0.233 0.000 0.984 211 E CA 0.298 56.588 56.400 -0.182 0.000 0.930 211 E CB 0.454 30.004 29.700 -0.251 0.000 0.936 211 E HN -0.079 nan 8.360 nan 0.000 0.466 212 S N 5.206 120.787 115.700 -0.198 0.000 2.461 212 S HA 0.319 4.788 4.470 -0.002 0.000 0.322 212 S C -1.039 173.503 174.600 -0.096 0.000 1.063 212 S CA -0.679 57.489 58.200 -0.053 0.000 1.120 212 S CB 0.008 63.260 63.200 0.087 0.000 0.968 212 S HN 0.404 nan 8.310 nan 0.000 0.467 213 F N 3.455 123.495 119.950 0.150 0.000 2.411 213 F HA 0.442 4.967 4.527 -0.003 0.000 0.350 213 F C 0.927 176.809 175.800 0.138 0.000 1.114 213 F CA -0.451 57.639 58.000 0.149 0.000 1.135 213 F CB 1.129 40.169 39.000 0.067 0.000 1.120 213 F HN 0.467 nan 8.300 nan 0.000 0.495 214 E N 4.009 124.427 120.200 0.363 0.000 2.293 214 E HA 0.523 4.872 4.350 -0.002 0.000 0.270 214 E C -1.182 175.602 176.600 0.306 0.000 0.879 214 E CA -0.910 55.655 56.400 0.275 0.000 0.756 214 E CB 2.871 32.693 29.700 0.203 0.000 1.208 214 E HN 0.284 nan 8.360 nan 0.000 0.428 215 I N 3.258 124.000 120.570 0.286 0.000 2.389 215 I HA 0.147 4.316 4.170 -0.002 0.000 0.288 215 I C 0.255 176.527 176.117 0.257 0.000 0.999 215 I CA -0.417 61.079 61.300 0.326 0.000 1.129 215 I CB 1.438 39.639 38.000 0.336 0.000 1.288 215 I HN 0.563 nan 8.210 nan 0.000 0.444 216 L N 4.998 126.339 121.223 0.197 0.000 2.425 216 L HA 0.302 4.641 4.340 -0.002 0.000 0.215 216 L C 0.622 177.512 176.870 0.034 0.000 1.065 216 L CA 0.796 55.684 54.840 0.080 0.000 0.842 216 L CB -0.051 42.031 42.059 0.037 0.000 1.033 216 L HN 0.548 nan 8.230 nan 0.000 0.474 217 K N -0.190 120.245 120.400 0.059 0.000 2.562 217 K HA 0.514 4.833 4.320 -0.002 0.000 0.267 217 K C -1.823 174.728 176.600 -0.081 0.000 0.938 217 K CA -0.483 55.771 56.287 -0.054 0.000 0.840 217 K CB 1.795 34.230 32.500 -0.107 0.000 1.390 217 K HN -0.194 nan 8.250 nan 0.000 0.428 218 M N 3.843 123.287 119.600 -0.260 0.000 2.277 218 M HA 0.415 4.894 4.480 -0.002 0.000 0.282 218 M C -2.093 173.930 176.300 -0.461 0.000 1.074 218 M CA -0.375 54.634 55.300 -0.484 0.000 0.954 218 M CB 1.879 33.996 32.600 -0.806 0.000 1.672 218 M HN 0.666 nan 8.290 nan 0.000 0.471 219 K N 4.074 124.170 120.400 -0.506 0.000 2.371 219 K HA 0.662 4.981 4.320 -0.002 0.000 0.251 219 K C -1.390 174.971 176.600 -0.398 0.000 0.934 219 K CA -0.806 55.148 56.287 -0.554 0.000 0.798 219 K CB 3.465 35.419 32.500 -0.909 0.000 1.204 219 K HN 0.737 nan 8.250 nan 0.000 0.427 220 L N 2.961 124.002 121.223 -0.303 0.000 2.329 220 L HA 0.506 4.845 4.340 -0.002 0.000 0.279 220 L C -1.580 175.144 176.870 -0.244 0.000 1.014 220 L CA -0.553 54.148 54.840 -0.232 0.000 0.814 220 L CB 0.677 42.583 42.059 -0.256 0.000 1.257 220 L HN 0.559 nan 8.230 nan 0.000 0.424 221 Y N 2.489 122.760 120.300 -0.048 0.000 2.409 221 Y HA 0.294 4.842 4.550 -0.002 0.000 0.339 221 Y C 0.373 176.272 175.900 -0.002 0.000 1.033 221 Y CA -0.805 57.313 58.100 0.030 0.000 1.094 221 Y CB 1.469 39.951 38.460 0.037 0.000 1.210 221 Y HN 0.530 nan 8.280 nan 0.000 0.456 222 D N 2.207 122.730 120.400 0.205 0.000 2.400 222 D HA 0.244 4.883 4.640 -0.002 0.000 0.243 222 D C 0.500 176.891 176.300 0.152 0.000 1.184 222 D CA 0.395 54.511 54.000 0.194 0.000 0.853 222 D CB 0.112 41.020 40.800 0.179 0.000 0.944 222 D HN 0.837 nan 8.370 nan 0.000 0.501 223 G N -1.182 107.698 108.800 0.134 0.000 2.490 223 G HA2 0.294 4.253 3.960 -0.002 0.000 0.308 223 G HA3 0.294 4.253 3.960 -0.002 0.000 0.308 223 G C -1.140 173.779 174.900 0.033 0.000 1.286 223 G CA -0.589 44.554 45.100 0.072 0.000 0.825 223 G HN -0.021 nan 8.290 nan 0.000 0.479 224 V N 0.751 120.660 119.914 -0.008 0.000 2.732 224 V HA 0.374 4.493 4.120 -0.002 0.000 0.297 224 V C 0.376 176.417 176.094 -0.089 0.000 1.060 224 V CA -0.256 62.015 62.300 -0.048 0.000 1.038 224 V CB 1.405 33.202 31.823 -0.043 0.000 1.003 224 V HN 0.481 nan 8.190 nan 0.000 0.481 225 I N 4.071 124.551 120.570 -0.150 0.000 2.304 225 I HA 0.429 4.598 4.170 -0.002 0.000 0.291 225 I C 0.232 176.279 176.117 -0.117 0.000 1.018 225 I CA 0.155 61.342 61.300 -0.189 0.000 1.260 225 I CB 0.163 37.977 38.000 -0.310 0.000 1.390 225 I HN 0.848 nan 8.210 nan 0.000 0.475 226 E N 0.000 120.149 120.200 -0.084 0.000 2.725 226 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 226 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 226 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440