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 2a1d_1_H DATA FIRST_RESID 0 DATA SEQUENCE MIVTKDYSKE SRVNENSKYG TLISDWYLKG RLTSLESQFI NALDILETYH DATA SEQUENCE YGEKEYKDAK DKLMTRILGE DQYLLERKKV QYEEYKKLYQ KYKEENPTSK DATA SEQUENCE LKLKTFDQYT IEDLTMREYN ELTESLKSAV KDFEKDVEKI ENQHHDLKPF DATA SEQUENCE TDEMEEKATS RVDDLANKAY SVYFAFVRDT QHKTEALELK AKVDLVLGDE DATA SEQUENCE DKPHRISNER IEKEMIKDLE SIIEDFFIET GLNKPGNITS YDSSKHHYKN DATA SEQUENCE HSEGFEALVK ETREAVANAD ESWKTKTVKK YG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.016 0.000 1.140 0 M CA 0.000 55.308 55.300 0.013 0.000 0.988 0 M CB 0.000 32.607 32.600 0.011 0.000 1.302 1 I N 3.341 123.922 120.570 0.018 0.000 3.927 1 I HA 0.265 4.436 4.170 0.002 0.000 0.332 1 I C 0.189 176.322 176.117 0.027 0.000 1.485 1 I CA 0.222 61.535 61.300 0.022 0.000 1.131 1 I CB 0.006 38.019 38.000 0.021 0.000 1.092 1 I HN 0.198 nan 8.210 nan 0.000 0.410 2 V N 0.087 120.017 119.914 0.026 0.000 2.435 2 V HA 0.818 4.939 4.120 0.002 0.000 0.290 2 V C 0.248 176.365 176.094 0.038 0.000 1.030 2 V CA -0.290 62.030 62.300 0.032 0.000 0.881 2 V CB 1.062 32.900 31.823 0.025 0.000 0.983 2 V HN 0.396 nan 8.190 nan 0.000 0.445 3 T N 1.809 116.395 114.554 0.054 0.000 2.893 3 T HA 0.690 5.041 4.350 0.002 0.000 0.291 3 T C -0.209 174.549 174.700 0.098 0.000 1.028 3 T CA -0.898 61.240 62.100 0.062 0.000 0.995 3 T CB 2.785 71.687 68.868 0.057 0.000 1.051 3 T HN 0.612 nan 8.240 nan 0.000 0.470 4 K N 0.324 120.783 120.400 0.098 0.000 4.447 4 K HA 0.303 4.624 4.320 0.002 0.000 0.186 4 K C -0.235 176.488 176.600 0.206 0.000 1.136 4 K CA -0.287 56.089 56.287 0.149 0.000 1.893 4 K CB -0.479 32.071 32.500 0.083 0.000 2.651 4 K HN 0.817 nan 8.250 nan 0.000 0.552 5 D N 0.922 121.411 120.400 0.149 0.000 2.737 5 D HA -0.195 4.446 4.640 0.002 0.000 0.238 5 D C -0.898 175.486 176.300 0.139 0.000 1.157 5 D CA 0.606 54.674 54.000 0.113 0.000 0.694 5 D CB -1.324 39.506 40.800 0.051 0.000 1.021 5 D HN 0.308 nan 8.370 nan 0.000 0.420 6 Y N 0.726 121.032 120.300 0.009 0.000 2.826 6 Y HA 0.141 4.692 4.550 0.002 0.000 0.371 6 Y C 1.346 177.254 175.900 0.014 0.000 1.252 6 Y CA -0.326 57.781 58.100 0.012 0.000 1.813 6 Y CB 0.532 39.001 38.460 0.014 0.000 1.913 6 Y HN -0.020 nan 8.280 nan 0.000 0.447 7 S N 2.223 117.955 115.700 0.054 0.000 3.544 7 S HA 0.041 4.512 4.470 0.002 0.000 0.227 7 S C 0.286 174.901 174.600 0.025 0.000 1.387 7 S CA -0.720 57.504 58.200 0.041 0.000 1.182 7 S CB -1.139 62.072 63.200 0.018 0.000 1.243 7 S HN 0.519 nan 8.310 nan 0.000 0.467 8 K N 1.469 121.897 120.400 0.046 0.000 2.276 8 K HA 0.289 4.610 4.320 0.002 0.000 0.285 8 K C 0.157 176.794 176.600 0.062 0.000 1.062 8 K CA -0.417 55.897 56.287 0.045 0.000 0.918 8 K CB 0.530 33.069 32.500 0.066 0.000 1.055 8 K HN 0.510 nan 8.250 nan 0.000 0.477 9 E N 1.430 121.661 120.200 0.051 0.000 2.794 9 E HA 0.012 4.363 4.350 0.002 0.000 0.203 9 E C -0.488 176.130 176.600 0.030 0.000 0.953 9 E CA -0.471 55.952 56.400 0.039 0.000 1.284 9 E CB 0.740 30.457 29.700 0.029 0.000 1.077 9 E HN 0.438 nan 8.360 nan 0.000 0.508 10 S N 1.273 117.001 115.700 0.046 0.000 2.565 10 S HA 0.189 4.660 4.470 0.002 0.000 0.276 10 S C 0.666 175.259 174.600 -0.012 0.000 1.326 10 S CA -0.533 57.683 58.200 0.026 0.000 1.045 10 S CB 0.600 63.851 63.200 0.085 0.000 0.918 10 S HN 0.274 nan 8.310 nan 0.000 0.505 11 R N 2.808 123.271 120.500 -0.062 0.000 2.752 11 R HA 0.198 4.539 4.340 0.002 0.000 0.279 11 R C -0.742 175.483 176.300 -0.125 0.000 1.212 11 R CA -0.114 55.941 56.100 -0.075 0.000 1.169 11 R CB -0.210 30.043 30.300 -0.078 0.000 1.286 11 R HN 0.332 nan 8.270 nan 0.000 0.564 12 V N 1.536 121.345 119.914 -0.175 0.000 2.370 12 V HA 0.124 4.245 4.120 0.002 0.000 0.283 12 V C 0.409 176.427 176.094 -0.127 0.000 1.023 12 V CA -1.131 61.001 62.300 -0.279 0.000 0.857 12 V CB 1.446 32.822 31.823 -0.745 0.000 0.985 12 V HN 0.280 nan 8.190 nan 0.000 0.443 13 N N 3.794 122.445 118.700 -0.083 0.000 2.411 13 N HA -0.026 4.715 4.740 0.002 0.000 0.261 13 N C 1.341 176.861 175.510 0.016 0.000 1.248 13 N CA 0.259 53.298 53.050 -0.017 0.000 0.885 13 N CB 1.246 39.723 38.487 -0.017 0.000 1.062 13 N HN 0.899 nan 8.380 nan 0.000 0.471 14 E N 2.925 123.153 120.200 0.047 0.000 2.013 14 E HA -0.249 4.102 4.350 0.002 0.000 0.202 14 E C -0.129 176.426 176.600 -0.074 0.000 1.018 14 E CA 1.189 57.611 56.400 0.036 0.000 0.834 14 E CB -0.392 29.347 29.700 0.064 0.000 0.770 14 E HN 0.534 nan 8.360 nan 0.000 0.459 15 N N 0.865 119.555 118.700 -0.017 0.000 2.814 15 N HA 0.048 4.789 4.740 0.002 0.000 0.304 15 N C -0.513 174.975 175.510 -0.035 0.000 1.211 15 N CA -0.244 52.802 53.050 -0.005 0.000 1.158 15 N CB 0.334 38.905 38.487 0.140 0.000 1.458 15 N HN 0.131 nan 8.380 nan 0.000 0.519 16 S N 0.281 115.892 115.700 -0.147 0.000 2.918 16 S HA -0.033 4.438 4.470 0.002 0.000 0.264 16 S C 1.400 175.947 174.600 -0.089 0.000 1.078 16 S CA -0.370 57.791 58.200 -0.064 0.000 0.918 16 S CB 0.345 63.521 63.200 -0.041 0.000 0.882 16 S HN 0.507 nan 8.310 nan 0.000 0.466 17 K N 1.277 121.543 120.400 -0.223 0.000 2.574 17 K HA 0.008 4.329 4.320 0.002 0.000 0.193 17 K C 0.427 176.972 176.600 -0.092 0.000 1.035 17 K CA 1.087 57.272 56.287 -0.170 0.000 0.982 17 K CB -0.469 31.894 32.500 -0.227 0.000 0.795 17 K HN 0.506 nan 8.250 nan 0.000 0.491 18 Y N 1.571 121.908 120.300 0.062 0.000 2.470 18 Y HA 0.157 4.708 4.550 0.002 0.000 0.284 18 Y C 1.700 177.626 175.900 0.043 0.000 1.188 18 Y CA -0.934 57.195 58.100 0.048 0.000 1.269 18 Y CB 0.381 38.867 38.460 0.044 0.000 1.094 18 Y HN 0.168 nan 8.280 nan 0.000 0.518 19 G N 0.460 109.350 108.800 0.149 0.000 2.481 19 G HA2 0.117 4.078 3.960 0.002 0.000 0.251 19 G HA3 0.117 4.078 3.960 0.002 0.000 0.251 19 G C -0.269 174.686 174.900 0.091 0.000 1.492 19 G CA -0.405 44.758 45.100 0.104 0.000 1.060 19 G HN 0.076 nan 8.290 nan 0.000 0.553 20 T N 1.505 116.099 114.554 0.067 0.000 2.781 20 T HA 0.423 4.774 4.350 0.002 0.000 0.305 20 T C 0.477 175.206 174.700 0.049 0.000 1.001 20 T CA -0.292 61.843 62.100 0.058 0.000 0.950 20 T CB 0.570 69.467 68.868 0.049 0.000 0.955 20 T HN 0.312 nan 8.240 nan 0.000 0.471 21 L N 3.528 124.781 121.223 0.050 0.000 2.593 21 L HA 0.123 4.464 4.340 0.002 0.000 0.287 21 L C 0.814 177.696 176.870 0.020 0.000 1.243 21 L CA -0.115 54.746 54.840 0.036 0.000 0.890 21 L CB -0.146 41.939 42.059 0.043 0.000 1.134 21 L HN 0.524 nan 8.230 nan 0.000 0.502 22 I N 2.056 122.620 120.570 -0.011 0.000 2.648 22 I HA -0.033 4.138 4.170 0.002 0.000 0.284 22 I C 0.833 176.914 176.117 -0.059 0.000 1.153 22 I CA 0.070 61.346 61.300 -0.041 0.000 1.426 22 I CB 0.675 38.605 38.000 -0.116 0.000 1.381 22 I HN 0.640 nan 8.210 nan 0.000 0.571 23 S N 4.629 120.287 115.700 -0.070 0.000 2.596 23 S HA -0.114 4.357 4.470 0.002 0.000 0.298 23 S C 1.015 175.518 174.600 -0.161 0.000 1.255 23 S CA -0.182 57.984 58.200 -0.056 0.000 1.083 23 S CB 0.309 63.486 63.200 -0.039 0.000 0.837 23 S HN 0.736 nan 8.310 nan 0.000 0.499 24 D N 3.474 123.886 120.400 0.019 0.000 2.191 24 D HA -0.210 4.431 4.640 0.002 0.000 0.190 24 D C 1.868 178.171 176.300 0.005 0.000 1.007 24 D CA 2.292 56.304 54.000 0.020 0.000 0.865 24 D CB -0.015 40.844 40.800 0.098 0.000 0.929 24 D HN 0.867 nan 8.370 nan 0.000 0.447 25 W N -0.067 121.256 121.300 0.039 0.000 2.335 25 W HA -0.230 4.431 4.660 0.001 0.000 0.311 25 W C 1.807 178.369 176.519 0.072 0.000 1.213 25 W CA 0.567 57.939 57.345 0.045 0.000 1.274 25 W CB -1.701 27.790 29.460 0.052 0.000 1.148 25 W HN 0.127 nan 8.180 nan 0.000 0.498 26 Y N 1.877 121.432 120.300 -1.242 0.000 2.583 26 Y HA 0.025 4.576 4.550 0.002 0.000 0.293 26 Y C 2.375 177.940 175.900 -0.558 0.000 1.157 26 Y CA 0.603 58.044 58.100 -1.099 0.000 1.315 26 Y CB -0.615 36.883 38.460 -1.604 0.000 1.021 26 Y HN -0.092 nan 8.280 nan 0.000 0.536 27 L N 0.304 121.239 121.223 -0.481 0.000 2.022 27 L HA -0.105 4.236 4.340 0.002 0.000 0.204 27 L C 1.736 178.415 176.870 -0.319 0.000 1.076 27 L CA 1.620 56.226 54.840 -0.391 0.000 0.749 27 L CB -0.788 41.137 42.059 -0.223 0.000 0.903 27 L HN 0.045 nan 8.230 nan 0.000 0.439 28 K N 0.586 120.866 120.400 -0.199 0.000 2.374 28 K HA -0.176 4.145 4.320 0.002 0.000 0.202 28 K C 1.854 178.358 176.600 -0.160 0.000 1.044 28 K CA 1.250 57.453 56.287 -0.141 0.000 0.933 28 K CB -0.998 31.462 32.500 -0.067 0.000 0.745 28 K HN 0.611 nan 8.250 nan 0.000 0.474 29 G N 0.897 109.552 108.800 -0.242 0.000 2.437 29 G HA2 -0.154 3.807 3.960 0.002 0.000 0.212 29 G HA3 -0.154 3.807 3.960 0.002 0.000 0.212 29 G C 1.536 176.257 174.900 -0.298 0.000 1.174 29 G CA -0.205 44.752 45.100 -0.238 0.000 0.811 29 G HN 0.126 nan 8.290 nan 0.000 0.537 30 R N 0.377 120.575 120.500 -0.504 0.000 2.117 30 R HA -0.004 4.337 4.340 0.002 0.000 0.243 30 R C 2.561 178.745 176.300 -0.193 0.000 1.143 30 R CA 0.652 56.425 56.100 -0.544 0.000 0.968 30 R CB -1.017 28.791 30.300 -0.820 0.000 0.863 30 R HN 0.367 nan 8.270 nan 0.000 0.444 31 L N 0.299 121.426 121.223 -0.160 0.000 2.013 31 L HA -0.212 4.129 4.340 0.002 0.000 0.212 31 L C 2.412 179.271 176.870 -0.018 0.000 1.073 31 L CA 1.884 56.687 54.840 -0.062 0.000 0.753 31 L CB -0.815 41.181 42.059 -0.104 0.000 0.890 31 L HN 0.214 nan 8.230 nan 0.000 0.432 32 T N -1.611 112.915 114.554 -0.048 0.000 2.788 32 T HA -0.201 4.150 4.350 0.002 0.000 0.268 32 T C 2.086 176.799 174.700 0.023 0.000 1.044 32 T CA 1.429 63.517 62.100 -0.019 0.000 1.139 32 T CB -0.186 68.660 68.868 -0.037 0.000 0.867 32 T HN 0.299 nan 8.240 nan 0.000 0.454 33 S N 0.986 116.703 115.700 0.028 0.000 2.378 33 S HA -0.103 4.368 4.470 0.002 0.000 0.221 33 S C 1.980 176.665 174.600 0.142 0.000 1.037 33 S CA 1.201 59.457 58.200 0.093 0.000 1.069 33 S CB -0.760 62.532 63.200 0.154 0.000 1.006 33 S HN 0.414 nan 8.310 nan 0.000 0.423 34 L N 1.113 122.471 121.223 0.225 0.000 2.017 34 L HA -0.306 4.035 4.340 0.002 0.000 0.234 34 L C 2.740 179.791 176.870 0.301 0.000 1.097 34 L CA 2.564 57.542 54.840 0.229 0.000 0.816 34 L CB -0.981 41.228 42.059 0.251 0.000 0.914 34 L HN 0.575 nan 8.230 nan 0.000 0.444 35 E N -0.364 119.960 120.200 0.207 0.000 2.068 35 E HA -0.322 4.029 4.350 0.002 0.000 0.207 35 E C 2.212 178.925 176.600 0.188 0.000 1.032 35 E CA 2.030 58.531 56.400 0.168 0.000 0.839 35 E CB -0.189 29.531 29.700 0.034 0.000 0.758 35 E HN 0.327 nan 8.360 nan 0.000 0.457 36 S N -0.706 115.058 115.700 0.106 0.000 2.441 36 S HA -0.249 4.222 4.470 0.002 0.000 0.242 36 S C 1.804 176.435 174.600 0.052 0.000 1.018 36 S CA 1.695 59.935 58.200 0.067 0.000 0.988 36 S CB -0.155 63.071 63.200 0.042 0.000 0.778 36 S HN 0.268 nan 8.310 nan 0.000 0.498 37 Q N -0.448 119.380 119.800 0.047 0.000 2.062 37 Q HA 0.182 4.523 4.340 0.002 0.000 0.196 37 Q C 1.705 177.641 176.000 -0.106 0.000 0.967 37 Q CA 1.431 57.185 55.803 -0.082 0.000 0.832 37 Q CB -0.374 28.235 28.738 -0.215 0.000 0.899 37 Q HN 0.606 nan 8.270 nan 0.000 0.442 38 F N 0.335 120.251 119.950 -0.057 0.000 2.095 38 F HA -0.207 4.321 4.527 0.002 0.000 0.298 38 F C 1.930 177.697 175.800 -0.054 0.000 1.104 38 F CA 1.066 59.030 58.000 -0.060 0.000 1.232 38 F CB -0.494 38.474 39.000 -0.053 0.000 0.987 38 F HN 0.036 nan 8.300 nan 0.000 0.475 39 I N 0.200 120.869 120.570 0.164 0.000 2.087 39 I HA -0.410 3.761 4.170 0.002 0.000 0.240 39 I C 2.372 178.506 176.117 0.029 0.000 1.054 39 I CA 2.024 63.368 61.300 0.074 0.000 1.311 39 I CB -0.870 37.161 38.000 0.052 0.000 1.024 39 I HN 0.214 nan 8.210 nan 0.000 0.402 40 N N 1.516 120.222 118.700 0.009 0.000 2.007 40 N HA -0.234 4.507 4.740 0.002 0.000 0.197 40 N C 1.870 177.354 175.510 -0.044 0.000 1.050 40 N CA 2.410 55.450 53.050 -0.016 0.000 0.856 40 N CB -0.442 38.030 38.487 -0.026 0.000 1.050 40 N HN 0.342 nan 8.380 nan 0.000 0.423 41 A N 0.838 123.610 122.820 -0.081 0.000 1.896 41 A HA -0.188 4.133 4.320 0.002 0.000 0.220 41 A C 2.518 180.025 177.584 -0.128 0.000 1.206 41 A CA 1.966 53.927 52.037 -0.128 0.000 0.647 41 A CB -1.305 17.584 19.000 -0.186 0.000 0.828 41 A HN 0.457 nan 8.150 nan 0.000 0.455 42 L N -0.750 120.428 121.223 -0.074 0.000 2.013 42 L HA -0.278 4.063 4.340 0.002 0.000 0.212 42 L C 2.308 179.134 176.870 -0.073 0.000 1.073 42 L CA 1.847 56.647 54.840 -0.067 0.000 0.753 42 L CB -1.030 41.024 42.059 -0.008 0.000 0.890 42 L HN 0.339 nan 8.230 nan 0.000 0.432 43 D N 0.316 120.693 120.400 -0.039 0.000 2.133 43 D HA -0.202 4.439 4.640 0.002 0.000 0.195 43 D C 1.999 178.284 176.300 -0.024 0.000 0.997 43 D CA 1.266 55.258 54.000 -0.013 0.000 0.840 43 D CB -0.296 40.508 40.800 0.006 0.000 0.947 43 D HN 0.187 nan 8.370 nan 0.000 0.452 44 I N 0.485 121.013 120.570 -0.070 0.000 2.479 44 I HA -0.234 3.937 4.170 0.002 0.000 0.258 44 I C 2.184 178.183 176.117 -0.198 0.000 1.165 44 I CA 0.861 62.105 61.300 -0.092 0.000 1.422 44 I CB -0.287 37.627 38.000 -0.144 0.000 1.087 44 I HN 0.099 nan 8.210 nan 0.000 0.441 45 L N -0.812 120.279 121.223 -0.220 0.000 2.130 45 L HA -0.002 4.339 4.340 0.002 0.000 0.200 45 L C 1.998 178.860 176.870 -0.014 0.000 1.075 45 L CA 0.610 55.318 54.840 -0.219 0.000 0.768 45 L CB -0.710 41.218 42.059 -0.219 0.000 0.933 45 L HN 0.079 nan 8.230 nan 0.000 0.451 46 E N 0.538 120.751 120.200 0.021 0.000 2.510 46 E HA -0.049 4.302 4.350 0.002 0.000 0.202 46 E C 0.229 176.935 176.600 0.178 0.000 1.072 46 E CA 0.261 56.717 56.400 0.093 0.000 0.883 46 E CB -0.581 29.162 29.700 0.072 0.000 0.818 46 E HN 0.321 nan 8.360 nan 0.000 0.548 47 T N 1.637 116.320 114.554 0.215 0.000 2.784 47 T HA -0.059 4.292 4.350 0.002 0.000 0.291 47 T C 0.908 175.843 174.700 0.391 0.000 0.942 47 T CA -0.113 62.187 62.100 0.332 0.000 1.161 47 T CB 0.268 69.409 68.868 0.455 0.000 0.885 47 T HN 0.143 nan 8.240 nan 0.000 0.534 48 Y N 3.656 124.091 120.300 0.226 0.000 2.139 48 Y HA -0.318 4.233 4.550 0.002 0.000 0.282 48 Y C 2.432 178.402 175.900 0.117 0.000 1.179 48 Y CA 2.175 60.380 58.100 0.176 0.000 1.161 48 Y CB -0.580 38.018 38.460 0.230 0.000 0.970 48 Y HN 0.914 nan 8.280 nan 0.000 0.511 49 H N -1.463 117.595 119.070 -0.020 0.000 2.496 49 H HA -0.253 4.304 4.556 0.002 0.000 0.296 49 H C 1.225 176.357 175.328 -0.326 0.000 1.107 49 H CA 2.311 58.209 56.048 -0.250 0.000 1.263 49 H CB -0.444 29.128 29.762 -0.317 0.000 1.369 49 H HN 0.502 nan 8.280 nan 0.000 0.541 50 Y N -1.139 119.202 120.300 0.068 0.000 2.482 50 Y HA 0.212 4.763 4.550 0.002 0.000 0.270 50 Y C 2.152 178.145 175.900 0.154 0.000 1.152 50 Y CA 0.234 58.434 58.100 0.168 0.000 1.292 50 Y CB 0.263 38.752 38.460 0.049 0.000 1.070 50 Y HN 0.252 nan 8.280 nan 0.000 0.528 51 G N 1.343 110.137 108.800 -0.009 0.000 2.894 51 G HA2 0.078 4.039 3.960 0.002 0.000 0.265 51 G HA3 0.078 4.039 3.960 0.002 0.000 0.265 51 G C 0.066 174.887 174.900 -0.132 0.000 0.735 51 G CA 0.200 45.245 45.100 -0.093 0.000 2.064 51 G HN 0.072 nan 8.290 nan 0.000 0.590 52 E N -0.435 119.747 120.200 -0.030 0.000 2.410 52 E HA 0.265 4.616 4.350 0.002 0.000 0.269 52 E C 0.460 176.998 176.600 -0.104 0.000 0.937 52 E CA -0.953 55.353 56.400 -0.156 0.000 0.793 52 E CB 1.646 31.122 29.700 -0.373 0.000 1.314 52 E HN 0.135 nan 8.360 nan 0.000 0.447 53 K N 0.491 120.799 120.400 -0.154 0.000 2.296 53 K HA -0.079 4.242 4.320 0.002 0.000 0.200 53 K C 0.915 177.440 176.600 -0.125 0.000 1.048 53 K CA 1.135 57.358 56.287 -0.108 0.000 0.966 53 K CB 0.300 32.738 32.500 -0.104 0.000 0.754 53 K HN 0.246 nan 8.250 nan 0.000 0.466 54 E N -0.747 119.294 120.200 -0.264 0.000 2.230 54 E HA -0.078 4.273 4.350 0.002 0.000 0.192 54 E C 1.084 177.634 176.600 -0.084 0.000 0.987 54 E CA 0.932 57.159 56.400 -0.289 0.000 0.841 54 E CB 0.015 29.337 29.700 -0.631 0.000 0.783 54 E HN 0.413 nan 8.360 nan 0.000 0.481 55 Y N 0.501 120.790 120.300 -0.019 0.000 2.395 55 Y HA -0.066 4.484 4.550 0.002 0.000 0.293 55 Y C 2.251 178.211 175.900 0.099 0.000 1.123 55 Y CA 0.354 58.505 58.100 0.086 0.000 1.227 55 Y CB 0.146 38.724 38.460 0.196 0.000 1.012 55 Y HN -0.041 nan 8.280 nan 0.000 0.552 56 K N 1.310 121.831 120.400 0.202 0.000 2.001 56 K HA -0.315 4.006 4.320 0.002 0.000 0.223 56 K C 1.154 177.819 176.600 0.108 0.000 1.055 56 K CA 2.648 59.009 56.287 0.124 0.000 0.965 56 K CB -0.394 32.145 32.500 0.064 0.000 0.730 56 K HN 0.181 nan 8.250 nan 0.000 0.449 57 D N -0.496 119.958 120.400 0.089 0.000 2.239 57 D HA -0.185 4.456 4.640 0.002 0.000 0.202 57 D C 1.470 177.828 176.300 0.098 0.000 0.993 57 D CA 1.525 55.570 54.000 0.076 0.000 0.874 57 D CB -0.035 40.803 40.800 0.063 0.000 0.922 57 D HN 0.471 nan 8.370 nan 0.000 0.464 58 A N -0.433 122.479 122.820 0.153 0.000 2.147 58 A HA 0.032 4.353 4.320 0.002 0.000 0.211 58 A C 1.810 179.542 177.584 0.246 0.000 1.160 58 A CA 0.393 52.549 52.037 0.199 0.000 0.781 58 A CB 0.163 19.293 19.000 0.217 0.000 0.842 58 A HN 0.060 nan 8.150 nan 0.000 0.475 59 K N -0.111 120.388 120.400 0.166 0.000 2.166 59 K HA -0.013 4.308 4.320 0.002 0.000 0.201 59 K C 0.956 177.520 176.600 -0.061 0.000 1.052 59 K CA 0.966 57.251 56.287 -0.004 0.000 0.969 59 K CB -0.048 32.460 32.500 0.013 0.000 0.761 59 K HN 0.242 nan 8.250 nan 0.000 0.459 60 D N 1.539 121.939 120.400 -0.000 0.000 2.104 60 D HA -0.185 4.456 4.640 0.002 0.000 0.194 60 D C 1.681 177.968 176.300 -0.022 0.000 0.994 60 D CA 1.180 55.173 54.000 -0.012 0.000 0.830 60 D CB -0.093 40.714 40.800 0.010 0.000 0.959 60 D HN 0.095 nan 8.370 nan 0.000 0.452 61 K N 0.101 120.504 120.400 0.005 0.000 2.032 61 K HA -0.229 4.092 4.320 0.002 0.000 0.218 61 K C 2.082 178.660 176.600 -0.037 0.000 1.054 61 K CA 1.222 57.513 56.287 0.006 0.000 0.941 61 K CB -0.376 32.152 32.500 0.048 0.000 0.720 61 K HN 0.016 nan 8.250 nan 0.000 0.449 62 L N 1.004 122.173 121.223 -0.090 0.000 1.948 62 L HA -0.195 4.146 4.340 0.002 0.000 0.212 62 L C 2.497 179.275 176.870 -0.153 0.000 1.074 62 L CA 2.245 56.977 54.840 -0.179 0.000 0.753 62 L CB -0.788 41.009 42.059 -0.437 0.000 0.888 62 L HN 0.417 nan 8.230 nan 0.000 0.432 63 M N -0.841 118.659 119.600 -0.166 0.000 2.152 63 M HA -0.320 4.161 4.480 0.002 0.000 0.251 63 M C 2.025 178.290 176.300 -0.059 0.000 1.080 63 M CA 2.789 58.025 55.300 -0.108 0.000 1.079 63 M CB -1.117 31.432 32.600 -0.086 0.000 1.317 63 M HN 0.421 nan 8.290 nan 0.000 0.404 64 T N 0.591 115.117 114.554 -0.047 0.000 2.643 64 T HA -0.125 4.226 4.350 0.002 0.000 0.264 64 T C 1.859 176.546 174.700 -0.021 0.000 1.045 64 T CA 1.573 63.659 62.100 -0.022 0.000 1.155 64 T CB -0.288 68.571 68.868 -0.014 0.000 0.863 64 T HN 0.339 nan 8.240 nan 0.000 0.420 65 R N 0.896 121.373 120.500 -0.038 0.000 2.153 65 R HA -0.066 4.275 4.340 0.002 0.000 0.252 65 R C 2.337 178.611 176.300 -0.044 0.000 1.158 65 R CA 1.261 57.333 56.100 -0.046 0.000 0.975 65 R CB -1.054 29.205 30.300 -0.067 0.000 0.871 65 R HN 0.514 nan 8.270 nan 0.000 0.450 66 I N 0.290 120.831 120.570 -0.047 0.000 2.500 66 I HA -0.184 3.987 4.170 0.002 0.000 0.252 66 I C 2.132 178.320 176.117 0.119 0.000 1.142 66 I CA 0.767 62.065 61.300 -0.003 0.000 1.451 66 I CB -0.180 37.806 38.000 -0.023 0.000 1.093 66 I HN 0.051 nan 8.210 nan 0.000 0.430 67 L N 0.341 121.602 121.223 0.064 0.000 2.162 67 L HA 0.055 4.396 4.340 0.002 0.000 0.205 67 L C 2.705 179.618 176.870 0.072 0.000 1.086 67 L CA 1.097 55.977 54.840 0.067 0.000 0.778 67 L CB -1.009 41.065 42.059 0.025 0.000 0.928 67 L HN 0.250 nan 8.230 nan 0.000 0.446 68 G N -0.115 108.716 108.800 0.053 0.000 2.450 68 G HA2 -0.218 3.743 3.960 0.002 0.000 0.220 68 G HA3 -0.218 3.743 3.960 0.002 0.000 0.220 68 G C 1.473 176.428 174.900 0.091 0.000 1.130 68 G CA 0.520 45.652 45.100 0.054 0.000 0.760 68 G HN 0.273 nan 8.290 nan 0.000 0.557 69 E N 0.731 120.997 120.200 0.111 0.000 2.051 69 E HA -0.081 4.270 4.350 0.002 0.000 0.189 69 E C 2.111 178.868 176.600 0.262 0.000 0.979 69 E CA 0.780 57.274 56.400 0.155 0.000 0.803 69 E CB -0.527 29.235 29.700 0.103 0.000 0.761 69 E HN 0.435 nan 8.360 nan 0.000 0.451 70 D N 0.777 121.353 120.400 0.293 0.000 2.149 70 D HA -0.212 4.429 4.640 0.002 0.000 0.198 70 D C 1.888 178.200 176.300 0.021 0.000 0.990 70 D CA 1.153 55.176 54.000 0.039 0.000 0.839 70 D CB 0.291 41.043 40.800 -0.081 0.000 0.948 70 D HN -0.023 nan 8.370 nan 0.000 0.460 71 Q N -0.053 119.782 119.800 0.058 0.000 2.002 71 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 71 Q C 2.071 178.095 176.000 0.041 0.000 0.988 71 Q CA 1.702 57.522 55.803 0.027 0.000 0.843 71 Q CB -1.172 27.581 28.738 0.025 0.000 0.908 71 Q HN 0.501 nan 8.270 nan 0.000 0.420 72 Y N 0.083 120.367 120.300 -0.027 0.000 1.967 72 Y HA -0.360 4.191 4.550 0.002 0.000 0.260 72 Y C 1.841 177.716 175.900 -0.042 0.000 1.181 72 Y CA 2.303 60.383 58.100 -0.034 0.000 1.097 72 Y CB -0.551 37.899 38.460 -0.017 0.000 0.934 72 Y HN 0.192 nan 8.280 nan 0.000 0.492 73 L N -0.430 120.944 121.223 0.253 0.000 2.051 73 L HA -0.270 4.071 4.340 0.002 0.000 0.214 73 L C 2.522 179.362 176.870 -0.050 0.000 1.076 73 L CA 1.832 56.728 54.840 0.095 0.000 0.758 73 L CB -1.806 40.276 42.059 0.038 0.000 0.890 73 L HN 0.479 nan 8.230 nan 0.000 0.433 74 L N 0.130 121.323 121.223 -0.049 0.000 1.955 74 L HA -0.213 4.128 4.340 0.002 0.000 0.213 74 L C 2.671 179.521 176.870 -0.033 0.000 1.072 74 L CA 1.741 56.563 54.840 -0.030 0.000 0.755 74 L CB -0.652 41.402 42.059 -0.007 0.000 0.888 74 L HN 0.230 nan 8.230 nan 0.000 0.432 75 E N -0.328 119.825 120.200 -0.078 0.000 2.187 75 E HA -0.265 4.085 4.350 0.002 0.000 0.199 75 E C 2.296 178.815 176.600 -0.135 0.000 1.004 75 E CA 1.135 57.467 56.400 -0.112 0.000 0.813 75 E CB -0.302 29.277 29.700 -0.202 0.000 0.736 75 E HN 0.484 nan 8.360 nan 0.000 0.468 76 R N 0.726 121.105 120.500 -0.202 0.000 2.070 76 R HA -0.086 4.255 4.340 0.002 0.000 0.233 76 R C 2.405 178.656 176.300 -0.081 0.000 1.137 76 R CA 1.029 57.023 56.100 -0.177 0.000 0.945 76 R CB -0.523 29.671 30.300 -0.176 0.000 0.845 76 R HN 0.157 nan 8.270 nan 0.000 0.430 77 K N 1.392 121.729 120.400 -0.104 0.000 2.026 77 K HA -0.137 4.184 4.320 0.002 0.000 0.208 77 K C 1.923 178.492 176.600 -0.052 0.000 1.048 77 K CA 1.400 57.594 56.287 -0.154 0.000 0.929 77 K CB -0.001 32.311 32.500 -0.314 0.000 0.713 77 K HN 0.016 nan 8.250 nan 0.000 0.439 78 K N 0.308 120.734 120.400 0.043 0.000 2.211 78 K HA -0.112 4.209 4.320 0.002 0.000 0.204 78 K C 1.961 178.685 176.600 0.208 0.000 1.047 78 K CA 1.154 57.598 56.287 0.262 0.000 0.935 78 K CB 0.096 32.761 32.500 0.274 0.000 0.728 78 K HN 0.036 nan 8.250 nan 0.000 0.452 79 V N 0.857 120.840 119.914 0.114 0.000 2.426 79 V HA -0.170 3.951 4.120 0.002 0.000 0.242 79 V C 2.091 178.272 176.094 0.144 0.000 1.036 79 V CA 1.276 63.637 62.300 0.103 0.000 1.044 79 V CB -0.223 31.622 31.823 0.036 0.000 0.688 79 V HN 0.297 nan 8.190 nan 0.000 0.462 80 Q N -1.056 118.841 119.800 0.162 0.000 2.152 80 Q HA -0.288 4.053 4.340 0.002 0.000 0.206 80 Q C 2.138 178.319 176.000 0.302 0.000 0.985 80 Q CA 2.437 58.388 55.803 0.246 0.000 0.863 80 Q CB -0.319 28.578 28.738 0.265 0.000 0.904 80 Q HN 0.746 nan 8.270 nan 0.000 0.422 81 Y N 1.854 122.262 120.300 0.181 0.000 2.114 81 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 81 Y C 2.128 178.020 175.900 -0.013 0.000 1.143 81 Y CA 1.597 59.609 58.100 -0.148 0.000 1.135 81 Y CB 0.014 38.440 38.460 -0.058 0.000 0.980 81 Y HN 0.062 nan 8.280 nan 0.000 0.499 82 E N 0.097 120.387 120.200 0.149 0.000 2.171 82 E HA -0.222 4.129 4.350 0.002 0.000 0.197 82 E C 1.871 178.461 176.600 -0.017 0.000 0.997 82 E CA 1.422 57.859 56.400 0.062 0.000 0.810 82 E CB -0.220 29.546 29.700 0.110 0.000 0.738 82 E HN 0.583 nan 8.360 nan 0.000 0.467 83 E N -0.377 119.830 120.200 0.011 0.000 2.371 83 E HA -0.071 4.280 4.350 0.002 0.000 0.194 83 E C 1.742 178.319 176.600 -0.039 0.000 1.012 83 E CA 0.128 56.530 56.400 0.003 0.000 0.860 83 E CB -0.096 29.636 29.700 0.053 0.000 0.811 83 E HN 0.406 nan 8.360 nan 0.000 0.502 84 Y N 1.802 121.945 120.300 -0.261 0.000 2.231 84 Y HA -0.049 4.501 4.550 0.001 0.000 0.294 84 Y C 1.996 177.698 175.900 -0.331 0.000 1.120 84 Y CA 1.416 59.296 58.100 -0.367 0.000 1.141 84 Y CB 0.036 38.022 38.460 -0.790 0.000 1.022 84 Y HN -0.180 nan 8.280 nan 0.000 0.523 85 K N 0.824 120.887 120.400 -0.560 0.000 2.015 85 K HA -0.247 4.074 4.320 0.002 0.000 0.216 85 K C 2.024 178.458 176.600 -0.276 0.000 1.052 85 K CA 2.473 58.468 56.287 -0.486 0.000 0.937 85 K CB -0.217 32.099 32.500 -0.306 0.000 0.719 85 K HN 0.296 nan 8.250 nan 0.000 0.446 86 K N 0.677 120.967 120.400 -0.183 0.000 1.987 86 K HA -0.189 4.132 4.320 0.002 0.000 0.216 86 K C 1.922 178.454 176.600 -0.113 0.000 1.051 86 K CA 1.446 57.668 56.287 -0.107 0.000 0.942 86 K CB -0.474 31.985 32.500 -0.068 0.000 0.722 86 K HN 0.021 nan 8.250 nan 0.000 0.444 87 L N 0.881 122.027 121.223 -0.128 0.000 2.721 87 L HA -0.142 4.199 4.340 0.002 0.000 0.241 87 L C 1.564 178.368 176.870 -0.111 0.000 1.168 87 L CA 1.194 55.977 54.840 -0.095 0.000 0.866 87 L CB -0.494 41.528 42.059 -0.062 0.000 0.996 87 L HN 0.216 nan 8.230 nan 0.000 0.451 88 Y N -1.595 118.509 120.300 -0.326 0.000 2.500 88 Y HA 0.002 4.553 4.550 0.001 0.000 0.284 88 Y C 2.415 178.270 175.900 -0.076 0.000 1.118 88 Y CA 1.053 58.974 58.100 -0.299 0.000 1.241 88 Y CB 0.042 38.138 38.460 -0.606 0.000 1.171 88 Y HN 0.285 nan 8.280 nan 0.000 0.540 89 Q N 1.453 121.177 119.800 -0.127 0.000 1.993 89 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 89 Q C 2.164 178.070 176.000 -0.158 0.000 0.984 89 Q CA 2.111 57.830 55.803 -0.140 0.000 0.837 89 Q CB -0.470 28.231 28.738 -0.062 0.000 0.902 89 Q HN 0.176 nan 8.270 nan 0.000 0.423 90 K N -0.540 119.799 120.400 -0.102 0.000 2.589 90 K HA -0.172 4.149 4.320 0.002 0.000 0.195 90 K C 1.529 178.076 176.600 -0.089 0.000 1.040 90 K CA 0.802 57.038 56.287 -0.085 0.000 0.950 90 K CB -0.201 32.270 32.500 -0.050 0.000 0.781 90 K HN 0.438 nan 8.250 nan 0.000 0.486 91 Y N 0.401 120.554 120.300 -0.246 0.000 2.389 91 Y HA 0.024 4.575 4.550 0.001 0.000 0.292 91 Y C 1.797 177.531 175.900 -0.276 0.000 1.117 91 Y CA 0.848 58.796 58.100 -0.253 0.000 1.195 91 Y CB 0.216 38.486 38.460 -0.317 0.000 1.076 91 Y HN -0.158 nan 8.280 nan 0.000 0.548 92 K N 1.102 121.201 120.400 -0.501 0.000 2.057 92 K HA -0.114 4.207 4.320 0.002 0.000 0.206 92 K C 0.620 177.006 176.600 -0.356 0.000 1.050 92 K CA 1.357 57.358 56.287 -0.477 0.000 0.935 92 K CB -0.424 31.878 32.500 -0.330 0.000 0.715 92 K HN 0.540 nan 8.250 nan 0.000 0.439 93 E N 1.168 121.212 120.200 -0.261 0.000 2.975 93 E HA -0.031 4.320 4.350 0.002 0.000 0.301 93 E C 0.112 176.595 176.600 -0.194 0.000 1.554 93 E CA 0.186 56.475 56.400 -0.184 0.000 1.716 93 E CB -0.019 29.604 29.700 -0.129 0.000 1.365 93 E HN 0.291 nan 8.360 nan 0.000 0.469 94 E N -0.307 119.735 120.200 -0.264 0.000 2.145 94 E HA 0.032 4.383 4.350 0.002 0.000 0.199 94 E C -0.588 175.843 176.600 -0.281 0.000 1.006 94 E CA -0.061 56.194 56.400 -0.243 0.000 1.418 94 E CB 0.466 30.013 29.700 -0.254 0.000 3.464 94 E HN 0.078 nan 8.360 nan 0.000 1.000 95 N N 2.126 120.586 118.700 -0.399 0.000 2.576 95 N HA 0.158 4.899 4.740 0.002 0.000 0.269 95 N C -2.168 173.198 175.510 -0.240 0.000 1.058 95 N CA -1.306 51.541 53.050 -0.339 0.000 0.860 95 N CB 1.802 39.983 38.487 -0.510 0.000 1.249 95 N HN -0.057 nan 8.380 nan 0.000 0.525 96 P HA -0.094 nan 4.420 nan 0.000 0.220 96 P C -0.169 177.087 177.300 -0.073 0.000 1.148 96 P CA 0.874 63.914 63.100 -0.100 0.000 0.803 96 P CB 0.150 31.808 31.700 -0.070 0.000 0.782 97 T N 1.110 115.624 114.554 -0.067 0.000 3.182 97 T HA 0.078 4.429 4.350 0.002 0.000 0.274 97 T C 0.912 175.617 174.700 0.008 0.000 0.997 97 T CA 0.336 62.424 62.100 -0.020 0.000 1.082 97 T CB -0.782 68.084 68.868 -0.003 0.000 1.005 97 T HN -0.029 nan 8.240 nan 0.000 0.688 98 S N 2.823 118.536 115.700 0.021 0.000 2.967 98 S HA 0.050 4.521 4.470 0.002 0.000 0.254 98 S C 1.902 176.569 174.600 0.112 0.000 1.089 98 S CA -0.333 57.913 58.200 0.077 0.000 1.183 98 S CB -0.446 62.794 63.200 0.067 0.000 0.848 98 S HN 0.690 nan 8.310 nan 0.000 0.477 99 K N 0.665 121.125 120.400 0.101 0.000 2.127 99 K HA -0.093 4.228 4.320 0.002 0.000 0.208 99 K C 0.225 176.895 176.600 0.117 0.000 1.047 99 K CA 1.050 57.392 56.287 0.093 0.000 0.927 99 K CB -0.071 32.478 32.500 0.083 0.000 0.716 99 K HN 0.489 nan 8.250 nan 0.000 0.450 100 L N 1.977 123.302 121.223 0.169 0.000 2.357 100 L HA 0.242 4.583 4.340 0.002 0.000 0.273 100 L C -0.088 176.925 176.870 0.239 0.000 1.080 100 L CA -0.934 54.016 54.840 0.183 0.000 0.803 100 L CB 1.265 43.437 42.059 0.189 0.000 1.174 100 L HN -0.014 nan 8.230 nan 0.000 0.443 101 K N 2.657 123.159 120.400 0.170 0.000 2.208 101 K HA 0.492 4.813 4.320 0.002 0.000 0.247 101 K C -0.673 175.915 176.600 -0.020 0.000 0.953 101 K CA -0.830 55.536 56.287 0.132 0.000 0.837 101 K CB 2.392 34.938 32.500 0.077 0.000 1.131 101 K HN 0.471 nan 8.250 nan 0.000 0.431 102 L N 1.998 123.084 121.223 -0.229 0.000 2.380 102 L HA 0.121 4.462 4.340 0.002 0.000 0.273 102 L C -0.074 176.723 176.870 -0.121 0.000 1.138 102 L CA -0.109 54.404 54.840 -0.546 0.000 0.832 102 L CB 0.473 42.099 42.059 -0.721 0.000 1.124 102 L HN 0.405 nan 8.230 nan 0.000 0.454 103 K N 2.679 123.074 120.400 -0.010 0.000 2.218 103 K HA 0.273 4.594 4.320 0.002 0.000 0.276 103 K C 0.025 176.740 176.600 0.191 0.000 1.022 103 K CA -0.510 55.807 56.287 0.050 0.000 0.946 103 K CB 0.960 33.448 32.500 -0.020 0.000 1.000 103 K HN 0.647 nan 8.250 nan 0.000 0.468 104 T N -1.040 113.598 114.554 0.140 0.000 2.849 104 T HA 0.082 4.433 4.350 0.002 0.000 0.284 104 T C 1.023 175.715 174.700 -0.014 0.000 1.004 104 T CA -0.667 61.521 62.100 0.147 0.000 1.021 104 T CB 0.370 69.283 68.868 0.074 0.000 1.013 104 T HN 0.551 nan 8.240 nan 0.000 0.527 105 F N 1.317 120.948 119.950 -0.530 0.000 2.147 105 F HA -0.189 4.339 4.527 0.001 0.000 0.301 105 F C 1.510 177.123 175.800 -0.311 0.000 1.084 105 F CA 1.979 59.501 58.000 -0.796 0.000 1.268 105 F CB -0.347 38.266 39.000 -0.645 0.000 1.009 105 F HN 0.654 nan 8.300 nan 0.000 0.486 106 D N -0.881 119.584 120.400 0.108 0.000 2.317 106 D HA -0.104 4.537 4.640 0.002 0.000 0.211 106 D C 1.891 178.183 176.300 -0.014 0.000 0.966 106 D CA 0.868 54.910 54.000 0.071 0.000 0.876 106 D CB -0.068 40.764 40.800 0.055 0.000 0.927 106 D HN 0.484 nan 8.370 nan 0.000 0.519 107 Q N -0.861 118.929 119.800 -0.016 0.000 2.324 107 Q HA 0.041 4.382 4.340 0.002 0.000 0.207 107 Q C 0.148 176.127 176.000 -0.035 0.000 0.928 107 Q CA -0.113 55.679 55.803 -0.019 0.000 0.890 107 Q CB 0.114 28.857 28.738 0.008 0.000 1.001 107 Q HN 0.302 nan 8.270 nan 0.000 0.517 108 Y N 2.482 122.659 120.300 -0.205 0.000 2.712 108 Y HA 0.015 4.565 4.550 0.001 0.000 0.333 108 Y C 0.226 175.964 175.900 -0.270 0.000 1.225 108 Y CA 0.181 58.117 58.100 -0.273 0.000 1.499 108 Y CB 0.453 38.765 38.460 -0.247 0.000 1.288 108 Y HN -0.077 nan 8.280 nan 0.000 0.575 109 T N 4.815 118.940 114.554 -0.716 0.000 2.926 109 T HA 0.618 4.969 4.350 0.002 0.000 0.289 109 T C -0.680 173.462 174.700 -0.930 0.000 1.054 109 T CA -0.986 60.728 62.100 -0.643 0.000 1.015 109 T CB 0.840 69.512 68.868 -0.327 0.000 1.167 109 T HN 0.401 nan 8.240 nan 0.000 0.526 110 I N 2.949 123.176 120.570 -0.571 0.000 2.556 110 I HA 0.200 4.371 4.170 0.002 0.000 0.284 110 I C 1.436 177.388 176.117 -0.274 0.000 1.114 110 I CA 0.330 61.372 61.300 -0.430 0.000 1.418 110 I CB 0.845 38.700 38.000 -0.241 0.000 1.394 110 I HN 0.878 nan 8.210 nan 0.000 0.552 111 E N 2.079 122.176 120.200 -0.171 0.000 2.562 111 E HA 0.207 4.558 4.350 0.002 0.000 0.214 111 E C -0.800 175.796 176.600 -0.006 0.000 0.979 111 E CA -0.178 56.189 56.400 -0.056 0.000 1.002 111 E CB 0.415 30.132 29.700 0.029 0.000 1.048 111 E HN 0.441 nan 8.360 nan 0.000 0.488 112 D N 1.778 122.176 120.400 -0.003 0.000 2.404 112 D HA 0.270 4.911 4.640 0.002 0.000 0.267 112 D C -1.578 174.732 176.300 0.015 0.000 1.194 112 D CA -0.380 53.634 54.000 0.024 0.000 0.910 112 D CB 1.411 42.245 40.800 0.055 0.000 1.090 112 D HN 0.073 nan 8.370 nan 0.000 0.511 113 L N 2.227 123.451 121.223 0.002 0.000 2.427 113 L HA 0.383 4.724 4.340 0.002 0.000 0.264 113 L C 0.295 177.175 176.870 0.016 0.000 0.989 113 L CA -0.389 54.459 54.840 0.015 0.000 0.865 113 L CB 1.149 43.203 42.059 -0.007 0.000 1.209 113 L HN 0.240 nan 8.230 nan 0.000 0.430 114 T N 0.952 115.529 114.554 0.039 0.000 2.748 114 T HA 0.132 4.483 4.350 0.002 0.000 0.304 114 T C 0.970 175.697 174.700 0.045 0.000 1.041 114 T CA -0.041 62.082 62.100 0.039 0.000 1.033 114 T CB 0.732 69.628 68.868 0.046 0.000 0.995 114 T HN 0.673 nan 8.240 nan 0.000 0.536 115 M N 0.080 119.708 119.600 0.047 0.000 2.334 115 M HA 0.229 4.710 4.480 0.002 0.000 0.266 115 M C 2.314 178.667 176.300 0.088 0.000 1.082 115 M CA 1.041 56.386 55.300 0.075 0.000 1.141 115 M CB -0.881 31.755 32.600 0.060 0.000 1.380 115 M HN 0.790 nan 8.290 nan 0.000 0.440 116 R N 0.369 120.899 120.500 0.050 0.000 2.117 116 R HA -0.163 4.178 4.340 0.002 0.000 0.243 116 R C 1.801 178.099 176.300 -0.003 0.000 1.143 116 R CA 2.246 58.360 56.100 0.024 0.000 0.968 116 R CB -0.401 29.910 30.300 0.019 0.000 0.863 116 R HN 0.557 nan 8.270 nan 0.000 0.444 117 E N -0.996 119.208 120.200 0.008 0.000 2.015 117 E HA -0.232 4.119 4.350 0.002 0.000 0.191 117 E C 1.771 178.340 176.600 -0.051 0.000 0.991 117 E CA 1.454 57.829 56.400 -0.042 0.000 0.802 117 E CB -0.406 29.313 29.700 0.031 0.000 0.759 117 E HN 0.386 nan 8.360 nan 0.000 0.447 118 Y N 2.275 122.528 120.300 -0.078 0.000 2.040 118 Y HA -0.336 4.215 4.550 0.002 0.000 0.275 118 Y C 1.768 177.618 175.900 -0.084 0.000 1.171 118 Y CA 2.309 60.362 58.100 -0.078 0.000 1.123 118 Y CB -0.508 37.906 38.460 -0.075 0.000 0.963 118 Y HN 0.052 nan 8.280 nan 0.000 0.493 119 N N -0.092 118.582 118.700 -0.043 0.000 2.018 119 N HA -0.254 4.487 4.740 0.002 0.000 0.196 119 N C 1.766 177.144 175.510 -0.220 0.000 1.043 119 N CA 1.610 54.582 53.050 -0.130 0.000 0.856 119 N CB -0.356 38.135 38.487 0.007 0.000 1.042 119 N HN 0.487 nan 8.380 nan 0.000 0.423 120 E N 0.570 120.669 120.200 -0.167 0.000 2.187 120 E HA -0.204 4.146 4.350 0.002 0.000 0.199 120 E C 1.961 178.416 176.600 -0.242 0.000 1.004 120 E CA 0.834 57.123 56.400 -0.185 0.000 0.813 120 E CB -0.043 29.550 29.700 -0.177 0.000 0.736 120 E HN 0.362 nan 8.360 nan 0.000 0.468 121 L N 0.072 121.114 121.223 -0.301 0.000 2.023 121 L HA -0.158 4.183 4.340 0.002 0.000 0.205 121 L C 2.647 179.319 176.870 -0.329 0.000 1.073 121 L CA 1.581 56.238 54.840 -0.305 0.000 0.745 121 L CB -0.778 41.118 42.059 -0.272 0.000 0.900 121 L HN 0.205 nan 8.230 nan 0.000 0.435 122 T N -1.899 112.405 114.554 -0.418 0.000 2.759 122 T HA -0.167 4.184 4.350 0.002 0.000 0.269 122 T C 1.664 176.207 174.700 -0.261 0.000 1.042 122 T CA 0.952 62.823 62.100 -0.382 0.000 1.140 122 T CB -0.276 68.314 68.868 -0.462 0.000 0.864 122 T HN 0.177 nan 8.240 nan 0.000 0.455 123 E N 0.809 120.875 120.200 -0.222 0.000 2.463 123 E HA -0.000 4.351 4.350 0.002 0.000 0.201 123 E C 2.204 178.718 176.600 -0.143 0.000 1.045 123 E CA 0.376 56.684 56.400 -0.153 0.000 0.872 123 E CB -0.170 29.456 29.700 -0.122 0.000 0.797 123 E HN 0.519 nan 8.360 nan 0.000 0.538 124 S N -0.763 114.832 115.700 -0.175 0.000 2.502 124 S HA 0.132 4.603 4.470 0.002 0.000 0.228 124 S C 1.836 176.333 174.600 -0.171 0.000 1.061 124 S CA -0.183 57.925 58.200 -0.154 0.000 0.935 124 S CB 0.190 63.295 63.200 -0.157 0.000 0.809 124 S HN 0.122 nan 8.310 nan 0.000 0.510 125 L N 1.455 122.537 121.223 -0.235 0.000 2.068 125 L HA 0.099 4.440 4.340 0.002 0.000 0.204 125 L C 2.651 179.403 176.870 -0.197 0.000 1.076 125 L CA 1.154 55.834 54.840 -0.266 0.000 0.753 125 L CB -0.480 41.329 42.059 -0.417 0.000 0.910 125 L HN 0.274 nan 8.230 nan 0.000 0.439 126 K N -0.080 120.211 120.400 -0.181 0.000 2.152 126 K HA -0.212 4.109 4.320 0.002 0.000 0.206 126 K C 2.288 178.831 176.600 -0.096 0.000 1.048 126 K CA 1.675 57.885 56.287 -0.128 0.000 0.933 126 K CB 0.027 32.458 32.500 -0.115 0.000 0.721 126 K HN 0.224 nan 8.250 nan 0.000 0.447 127 S N 0.211 115.851 115.700 -0.101 0.000 2.331 127 S HA -0.107 4.364 4.470 0.002 0.000 0.208 127 S C 2.064 176.627 174.600 -0.061 0.000 1.032 127 S CA 1.458 59.614 58.200 -0.073 0.000 0.991 127 S CB -0.562 62.592 63.200 -0.076 0.000 0.980 127 S HN 0.412 nan 8.310 nan 0.000 0.433 128 A N 1.124 123.898 122.820 -0.076 0.000 1.957 128 A HA -0.185 4.136 4.320 0.002 0.000 0.224 128 A C 2.386 179.952 177.584 -0.030 0.000 1.287 128 A CA 2.675 54.675 52.037 -0.062 0.000 0.682 128 A CB -1.703 17.237 19.000 -0.100 0.000 0.833 128 A HN 0.599 nan 8.150 nan 0.000 0.482 129 V N -0.321 119.563 119.914 -0.050 0.000 2.237 129 V HA -0.296 3.825 4.120 0.002 0.000 0.245 129 V C 2.404 178.530 176.094 0.054 0.000 1.046 129 V CA 2.395 64.695 62.300 0.000 0.000 1.007 129 V CB -0.793 31.005 31.823 -0.042 0.000 0.638 129 V HN 0.578 nan 8.190 nan 0.000 0.445 130 K N -0.114 120.290 120.400 0.007 0.000 2.173 130 K HA -0.251 4.070 4.320 0.002 0.000 0.207 130 K C 1.903 178.512 176.600 0.015 0.000 1.046 130 K CA 1.848 58.138 56.287 0.004 0.000 0.929 130 K CB -0.389 32.102 32.500 -0.014 0.000 0.720 130 K HN 0.555 nan 8.250 nan 0.000 0.453 131 D N 0.258 120.673 120.400 0.025 0.000 2.097 131 D HA -0.178 4.463 4.640 0.002 0.000 0.195 131 D C 1.746 178.088 176.300 0.070 0.000 0.989 131 D CA 0.995 55.015 54.000 0.034 0.000 0.827 131 D CB -0.255 40.562 40.800 0.030 0.000 0.966 131 D HN 0.071 nan 8.370 nan 0.000 0.456 132 F N 2.297 122.202 119.950 -0.075 0.000 2.043 132 F HA -0.196 4.332 4.527 0.002 0.000 0.297 132 F C 2.262 178.016 175.800 -0.077 0.000 1.121 132 F CA 1.618 59.560 58.000 -0.096 0.000 1.199 132 F CB -0.535 38.375 39.000 -0.150 0.000 0.968 132 F HN -0.083 nan 8.300 nan 0.000 0.478 133 E N -0.023 120.099 120.200 -0.129 0.000 2.208 133 E HA -0.347 4.004 4.350 0.002 0.000 0.202 133 E C 2.171 178.659 176.600 -0.186 0.000 1.014 133 E CA 1.829 58.107 56.400 -0.205 0.000 0.819 133 E CB -0.277 29.385 29.700 -0.064 0.000 0.735 133 E HN 0.450 nan 8.360 nan 0.000 0.469 134 K N 0.791 121.123 120.400 -0.114 0.000 1.973 134 K HA -0.172 4.149 4.320 0.002 0.000 0.210 134 K C 1.740 178.284 176.600 -0.093 0.000 1.045 134 K CA 1.780 58.022 56.287 -0.075 0.000 0.937 134 K CB 0.027 32.507 32.500 -0.034 0.000 0.721 134 K HN -0.095 nan 8.250 nan 0.000 0.438 135 D N 0.299 120.643 120.400 -0.095 0.000 2.200 135 D HA -0.206 4.435 4.640 0.002 0.000 0.192 135 D C 1.839 178.082 176.300 -0.095 0.000 1.008 135 D CA 1.451 55.410 54.000 -0.068 0.000 0.872 135 D CB -0.302 40.479 40.800 -0.031 0.000 0.923 135 D HN 0.086 nan 8.370 nan 0.000 0.447 136 V N 0.393 120.152 119.914 -0.259 0.000 2.239 136 V HA -0.183 3.938 4.120 0.002 0.000 0.242 136 V C 2.418 178.488 176.094 -0.040 0.000 1.038 136 V CA 1.735 63.922 62.300 -0.190 0.000 1.002 136 V CB -0.581 30.986 31.823 -0.426 0.000 0.641 136 V HN 0.221 nan 8.190 nan 0.000 0.449 137 E N 0.291 120.445 120.200 -0.078 0.000 2.208 137 E HA -0.318 4.033 4.350 0.002 0.000 0.202 137 E C 2.128 178.732 176.600 0.007 0.000 1.014 137 E CA 1.815 58.199 56.400 -0.027 0.000 0.819 137 E CB -0.017 29.661 29.700 -0.037 0.000 0.735 137 E HN 0.598 nan 8.360 nan 0.000 0.469 138 K N 0.131 120.534 120.400 0.005 0.000 1.980 138 K HA -0.067 4.254 4.320 0.002 0.000 0.208 138 K C 2.290 178.926 176.600 0.059 0.000 1.043 138 K CA 1.430 57.730 56.287 0.022 0.000 0.938 138 K CB -0.295 32.215 32.500 0.017 0.000 0.724 138 K HN 0.199 nan 8.250 nan 0.000 0.438 139 I N 1.817 122.449 120.570 0.103 0.000 2.597 139 I HA -0.287 3.884 4.170 0.002 0.000 0.262 139 I C 1.840 178.068 176.117 0.186 0.000 1.194 139 I CA 1.345 62.749 61.300 0.174 0.000 1.437 139 I CB -0.361 37.784 38.000 0.242 0.000 1.096 139 I HN 0.277 nan 8.210 nan 0.000 0.451 140 E N 0.405 120.693 120.200 0.146 0.000 2.190 140 E HA -0.054 4.297 4.350 0.002 0.000 0.191 140 E C 1.478 178.109 176.600 0.051 0.000 0.978 140 E CA 0.318 56.792 56.400 0.124 0.000 0.839 140 E CB 0.013 29.789 29.700 0.127 0.000 0.787 140 E HN 0.471 nan 8.360 nan 0.000 0.473 141 N N 1.051 119.764 118.700 0.021 0.000 2.571 141 N HA -0.118 4.623 4.740 0.002 0.000 0.189 141 N C 1.209 176.650 175.510 -0.115 0.000 1.154 141 N CA 0.691 53.725 53.050 -0.025 0.000 0.907 141 N CB 0.299 38.780 38.487 -0.010 0.000 0.977 141 N HN 0.236 nan 8.380 nan 0.000 0.449 142 Q N -0.057 119.672 119.800 -0.118 0.000 2.189 142 Q HA 0.036 4.377 4.340 0.002 0.000 0.223 142 Q C -0.555 175.167 176.000 -0.463 0.000 0.828 142 Q CA 0.110 55.758 55.803 -0.257 0.000 0.967 142 Q CB 0.659 29.301 28.738 -0.159 0.000 1.139 142 Q HN 0.298 nan 8.270 nan 0.000 0.497 143 H N 0.504 119.452 119.070 -0.204 0.000 2.490 143 H HA 0.139 4.696 4.556 0.002 0.000 0.230 143 H C 0.337 175.611 175.328 -0.090 0.000 1.417 143 H CA -0.398 55.555 56.048 -0.158 0.000 1.449 143 H CB 0.487 30.175 29.762 -0.124 0.000 1.649 143 H HN 0.255 nan 8.280 nan 0.000 0.519 144 H N 1.600 120.709 119.070 0.064 0.000 2.237 144 H HA -0.259 4.298 4.556 0.002 0.000 0.266 144 H C 1.619 177.000 175.328 0.089 0.000 1.136 144 H CA 2.517 58.603 56.048 0.064 0.000 1.236 144 H CB -0.304 29.482 29.762 0.039 0.000 1.480 144 H HN 0.617 nan 8.280 nan 0.000 0.570 145 D N 1.129 121.663 120.400 0.224 0.000 2.265 145 D HA -0.125 4.516 4.640 0.002 0.000 0.208 145 D C 2.328 178.697 176.300 0.115 0.000 0.977 145 D CA 0.733 54.831 54.000 0.164 0.000 0.871 145 D CB -0.909 39.959 40.800 0.113 0.000 0.925 145 D HN 0.396 nan 8.370 nan 0.000 0.485 146 L N -1.102 120.170 121.223 0.081 0.000 2.240 146 L HA -0.002 4.339 4.340 0.002 0.000 0.211 146 L C 1.202 178.159 176.870 0.145 0.000 1.106 146 L CA 0.044 54.908 54.840 0.041 0.000 0.793 146 L CB -0.340 41.698 42.059 -0.034 0.000 0.927 146 L HN -0.125 nan 8.230 nan 0.000 0.446 147 K N 2.168 122.660 120.400 0.153 0.000 2.472 147 K HA 0.050 4.371 4.320 0.002 0.000 0.280 147 K C -2.122 174.579 176.600 0.169 0.000 1.028 147 K CA -1.587 54.790 56.287 0.150 0.000 1.045 147 K CB 0.153 32.742 32.500 0.148 0.000 0.902 147 K HN -0.140 nan 8.250 nan 0.000 0.478 148 P HA -0.069 nan 4.420 nan 0.000 0.268 148 P C -0.156 177.291 177.300 0.245 0.000 1.208 148 P CA 0.003 63.145 63.100 0.071 0.000 0.777 148 P CB 0.351 32.010 31.700 -0.068 0.000 0.875 149 F N 0.223 120.204 119.950 0.051 0.000 2.266 149 F HA 0.221 4.749 4.527 0.002 0.000 0.287 149 F C 1.744 177.560 175.800 0.027 0.000 1.255 149 F CA -0.394 57.631 58.000 0.042 0.000 1.201 149 F CB -0.863 38.166 39.000 0.048 0.000 1.450 149 F HN 0.265 nan 8.300 nan 0.000 0.510 150 T N -2.471 112.226 114.554 0.238 0.000 2.912 150 T HA 0.204 4.555 4.350 0.002 0.000 0.288 150 T C 0.765 175.531 174.700 0.111 0.000 1.030 150 T CA -0.745 61.424 62.100 0.116 0.000 1.020 150 T CB 1.512 70.410 68.868 0.050 0.000 1.056 150 T HN 0.528 nan 8.240 nan 0.000 0.480 151 D N 0.434 120.880 120.400 0.077 0.000 2.220 151 D HA -0.209 4.432 4.640 0.002 0.000 0.198 151 D C 1.383 177.719 176.300 0.061 0.000 1.001 151 D CA 1.752 55.793 54.000 0.068 0.000 0.875 151 D CB 0.228 41.054 40.800 0.044 0.000 0.921 151 D HN 0.865 nan 8.370 nan 0.000 0.454 152 E N -0.804 119.419 120.200 0.039 0.000 2.008 152 E HA -0.143 4.208 4.350 0.002 0.000 0.191 152 E C 2.318 178.923 176.600 0.007 0.000 0.986 152 E CA 0.330 56.740 56.400 0.017 0.000 0.807 152 E CB 0.015 29.712 29.700 -0.005 0.000 0.766 152 E HN 0.070 nan 8.360 nan 0.000 0.450 153 M N 1.160 120.739 119.600 -0.036 0.000 2.226 153 M HA -0.272 4.209 4.480 0.002 0.000 0.257 153 M C 2.313 178.597 176.300 -0.027 0.000 1.070 153 M CA 1.961 57.153 55.300 -0.180 0.000 1.087 153 M CB -1.407 30.988 32.600 -0.342 0.000 1.278 153 M HN 0.285 nan 8.290 nan 0.000 0.426 154 E N -0.048 120.344 120.200 0.320 0.000 2.130 154 E HA -0.269 4.082 4.350 0.002 0.000 0.196 154 E C 1.899 178.664 176.600 0.276 0.000 0.998 154 E CA 1.820 58.555 56.400 0.558 0.000 0.806 154 E CB -0.130 29.775 29.700 0.342 0.000 0.738 154 E HN 0.611 nan 8.360 nan 0.000 0.459 155 E N 0.358 120.649 120.200 0.152 0.000 2.110 155 E HA -0.213 4.138 4.350 0.002 0.000 0.193 155 E C 1.931 178.582 176.600 0.086 0.000 0.988 155 E CA 1.079 57.538 56.400 0.098 0.000 0.804 155 E CB 0.121 29.858 29.700 0.061 0.000 0.745 155 E HN 0.181 nan 8.360 nan 0.000 0.458 156 K N 0.362 120.798 120.400 0.060 0.000 2.002 156 K HA -0.145 4.176 4.320 0.002 0.000 0.209 156 K C 2.185 178.832 176.600 0.077 0.000 1.048 156 K CA 1.090 57.397 56.287 0.033 0.000 0.930 156 K CB -0.240 32.239 32.500 -0.035 0.000 0.714 156 K HN 0.128 nan 8.250 nan 0.000 0.438 157 A N 1.207 124.112 122.820 0.143 0.000 1.830 157 A HA -0.217 4.104 4.320 0.002 0.000 0.214 157 A C 2.222 179.909 177.584 0.172 0.000 1.218 157 A CA 2.492 54.662 52.037 0.221 0.000 0.628 157 A CB -1.484 17.815 19.000 0.498 0.000 0.860 157 A HN 0.316 nan 8.150 nan 0.000 0.454 158 T N 0.518 115.183 114.554 0.186 0.000 2.731 158 T HA -0.318 4.033 4.350 0.002 0.000 0.259 158 T C 2.181 176.943 174.700 0.103 0.000 1.054 158 T CA 3.168 65.347 62.100 0.131 0.000 1.158 158 T CB -0.801 68.138 68.868 0.119 0.000 0.847 158 T HN 0.917 nan 8.240 nan 0.000 0.470 159 S N 1.384 117.140 115.700 0.093 0.000 2.368 159 S HA -0.118 4.353 4.470 0.002 0.000 0.225 159 S C 1.960 176.606 174.600 0.077 0.000 1.030 159 S CA 1.031 59.274 58.200 0.073 0.000 0.999 159 S CB -0.372 62.863 63.200 0.058 0.000 0.844 159 S HN 0.565 nan 8.310 nan 0.000 0.459 160 R N 1.039 121.589 120.500 0.084 0.000 2.096 160 R HA -0.064 4.277 4.340 0.002 0.000 0.229 160 R C 2.460 178.816 176.300 0.093 0.000 1.134 160 R CA 1.782 57.931 56.100 0.083 0.000 0.917 160 R CB -1.421 28.931 30.300 0.086 0.000 0.832 160 R HN 0.387 nan 8.270 nan 0.000 0.430 161 V N 1.637 121.612 119.914 0.102 0.000 2.233 161 V HA -0.336 3.785 4.120 0.002 0.000 0.252 161 V C 1.848 178.007 176.094 0.109 0.000 1.063 161 V CA 2.420 64.784 62.300 0.106 0.000 1.032 161 V CB -0.713 31.175 31.823 0.109 0.000 0.645 161 V HN 0.356 nan 8.190 nan 0.000 0.446 162 D N -0.615 119.845 120.400 0.100 0.000 2.149 162 D HA -0.204 4.437 4.640 0.002 0.000 0.198 162 D C 2.043 178.410 176.300 0.112 0.000 0.990 162 D CA 1.351 55.410 54.000 0.097 0.000 0.839 162 D CB -0.197 40.647 40.800 0.073 0.000 0.948 162 D HN 0.576 nan 8.370 nan 0.000 0.460 163 D N -0.050 120.413 120.400 0.104 0.000 2.077 163 D HA -0.150 4.491 4.640 0.002 0.000 0.196 163 D C 2.335 178.719 176.300 0.140 0.000 0.986 163 D CA 0.582 54.650 54.000 0.114 0.000 0.829 163 D CB -0.364 40.491 40.800 0.093 0.000 0.983 163 D HN 0.285 nan 8.370 nan 0.000 0.453 164 L N 0.629 121.928 121.223 0.126 0.000 2.021 164 L HA -0.255 4.086 4.340 0.002 0.000 0.215 164 L C 2.603 179.571 176.870 0.164 0.000 1.074 164 L CA 2.062 56.980 54.840 0.130 0.000 0.760 164 L CB -0.446 41.680 42.059 0.111 0.000 0.889 164 L HN 0.077 nan 8.230 nan 0.000 0.433 165 A N 0.138 123.064 122.820 0.177 0.000 1.865 165 A HA -0.274 4.047 4.320 0.002 0.000 0.217 165 A C 1.918 179.724 177.584 0.369 0.000 1.191 165 A CA 2.119 54.302 52.037 0.243 0.000 0.623 165 A CB -0.893 18.242 19.000 0.226 0.000 0.826 165 A HN 0.641 nan 8.150 nan 0.000 0.444 166 N N -0.270 118.610 118.700 0.301 0.000 2.443 166 N HA -0.096 4.645 4.740 0.002 0.000 0.184 166 N C 1.439 177.180 175.510 0.385 0.000 1.037 166 N CA 1.014 54.283 53.050 0.366 0.000 0.896 166 N CB -0.201 38.449 38.487 0.272 0.000 0.959 166 N HN 0.571 nan 8.380 nan 0.000 0.442 167 K N 0.335 120.902 120.400 0.279 0.000 2.228 167 K HA 0.123 4.444 4.320 0.002 0.000 0.202 167 K C 1.795 178.520 176.600 0.208 0.000 1.051 167 K CA 0.549 56.971 56.287 0.225 0.000 0.960 167 K CB 0.189 32.788 32.500 0.165 0.000 0.743 167 K HN 0.080 nan 8.250 nan 0.000 0.458 168 A N 0.008 122.951 122.820 0.205 0.000 1.935 168 A HA -0.065 4.255 4.320 0.002 0.000 0.214 168 A C 1.561 179.184 177.584 0.066 0.000 1.178 168 A CA 0.686 52.784 52.037 0.102 0.000 0.640 168 A CB -0.495 18.518 19.000 0.022 0.000 0.825 168 A HN 0.236 nan 8.150 nan 0.000 0.447 169 Y N 0.986 121.341 120.300 0.091 0.000 2.569 169 Y HA -0.157 4.394 4.550 0.001 0.000 0.293 169 Y C 2.750 178.750 175.900 0.167 0.000 1.144 169 Y CA 1.346 59.502 58.100 0.092 0.000 1.321 169 Y CB -0.031 38.507 38.460 0.129 0.000 0.982 169 Y HN 0.307 nan 8.280 nan 0.000 0.558 170 S N -0.983 114.872 115.700 0.258 0.000 2.362 170 S HA -0.129 4.342 4.470 0.002 0.000 0.221 170 S C 2.187 176.834 174.600 0.080 0.000 1.032 170 S CA 1.156 59.446 58.200 0.150 0.000 0.973 170 S CB -0.509 62.772 63.200 0.135 0.000 0.849 170 S HN 0.209 nan 8.310 nan 0.000 0.465 171 V N 1.543 121.515 119.914 0.096 0.000 2.261 171 V HA -0.216 3.905 4.120 0.002 0.000 0.246 171 V C 1.992 178.061 176.094 -0.042 0.000 1.047 171 V CA 2.082 64.442 62.300 0.100 0.000 1.015 171 V CB -1.023 30.843 31.823 0.070 0.000 0.642 171 V HN 0.540 nan 8.190 nan 0.000 0.446 172 Y N 1.034 121.168 120.300 -0.276 0.000 1.979 172 Y HA -0.332 4.218 4.550 0.001 0.000 0.262 172 Y C 2.269 178.012 175.900 -0.262 0.000 1.142 172 Y CA 1.766 59.620 58.100 -0.409 0.000 1.096 172 Y CB -1.127 36.977 38.460 -0.593 0.000 0.958 172 Y HN 0.178 nan 8.280 nan 0.000 0.484 173 F N 0.582 120.128 119.950 -0.672 0.000 2.111 173 F HA -0.323 4.205 4.527 0.001 0.000 0.300 173 F C 2.726 178.182 175.800 -0.573 0.000 1.088 173 F CA 1.864 59.457 58.000 -0.680 0.000 1.243 173 F CB -1.452 37.346 39.000 -0.336 0.000 0.996 173 F HN 0.280 nan 8.300 nan 0.000 0.483 174 A N -0.739 121.898 122.820 -0.304 0.000 1.917 174 A HA -0.217 4.104 4.320 0.002 0.000 0.219 174 A C 1.825 178.938 177.584 -0.786 0.000 1.182 174 A CA 2.089 53.798 52.037 -0.547 0.000 0.633 174 A CB -1.131 17.547 19.000 -0.536 0.000 0.819 174 A HN 0.394 nan 8.150 nan 0.000 0.448 175 F N -2.593 117.255 119.950 -0.171 0.000 2.706 175 F HA 0.202 4.730 4.527 0.001 0.000 0.308 175 F C 1.833 177.557 175.800 -0.128 0.000 1.095 175 F CA 0.176 58.137 58.000 -0.066 0.000 1.244 175 F CB 0.315 39.379 39.000 0.107 0.000 1.063 175 F HN 0.054 nan 8.300 nan 0.000 0.582 176 V N 1.140 120.920 119.914 -0.222 0.000 2.594 176 V HA -0.226 3.895 4.120 0.002 0.000 0.253 176 V C 2.205 178.235 176.094 -0.107 0.000 1.069 176 V CA 2.024 64.180 62.300 -0.239 0.000 1.082 176 V CB -0.250 31.198 31.823 -0.625 0.000 0.680 176 V HN 0.286 nan 8.190 nan 0.000 0.469 177 R N -0.362 120.073 120.500 -0.109 0.000 2.210 177 R HA 0.032 4.373 4.340 0.002 0.000 0.203 177 R C 0.779 177.071 176.300 -0.014 0.000 1.010 177 R CA 0.553 56.620 56.100 -0.055 0.000 1.008 177 R CB -0.180 30.080 30.300 -0.066 0.000 0.923 177 R HN 0.497 nan 8.270 nan 0.000 0.469 178 D N 1.114 121.532 120.400 0.029 0.000 2.385 178 D HA -0.056 4.585 4.640 0.002 0.000 0.260 178 D C 1.026 177.365 176.300 0.065 0.000 1.326 178 D CA 0.356 54.414 54.000 0.097 0.000 1.023 178 D CB 0.791 41.790 40.800 0.332 0.000 1.083 178 D HN -0.118 nan 8.370 nan 0.000 0.517 179 T N 2.400 116.961 114.554 0.012 0.000 2.751 179 T HA -0.311 4.039 4.350 0.002 0.000 0.268 179 T C 1.536 176.213 174.700 -0.039 0.000 1.045 179 T CA 1.779 63.874 62.100 -0.007 0.000 1.142 179 T CB -0.126 68.733 68.868 -0.016 0.000 0.851 179 T HN 0.592 nan 8.240 nan 0.000 0.474 180 Q N -1.367 118.364 119.800 -0.115 0.000 2.378 180 Q HA -0.072 4.269 4.340 0.002 0.000 0.205 180 Q C 0.821 176.611 176.000 -0.350 0.000 0.954 180 Q CA 0.963 56.601 55.803 -0.274 0.000 0.901 180 Q CB 0.141 28.620 28.738 -0.432 0.000 0.981 180 Q HN 0.648 nan 8.270 nan 0.000 0.483 181 H N -1.429 117.699 119.070 0.098 0.000 2.916 181 H HA 0.165 4.722 4.556 0.002 0.000 0.262 181 H C 0.880 176.286 175.328 0.129 0.000 1.178 181 H CA -0.180 55.944 56.048 0.126 0.000 1.090 181 H CB 0.544 30.419 29.762 0.189 0.000 1.657 181 H HN 0.163 nan 8.280 nan 0.000 0.601 182 K N 1.101 121.595 120.400 0.156 0.000 2.032 182 K HA -0.202 4.119 4.320 0.002 0.000 0.218 182 K C 1.466 178.118 176.600 0.086 0.000 1.054 182 K CA 2.493 58.835 56.287 0.091 0.000 0.941 182 K CB 0.196 32.722 32.500 0.044 0.000 0.720 182 K HN 0.095 nan 8.250 nan 0.000 0.449 183 T N 1.196 115.799 114.554 0.081 0.000 2.555 183 T HA -0.177 4.174 4.350 0.002 0.000 0.264 183 T C 1.538 176.281 174.700 0.072 0.000 1.083 183 T CA 2.119 64.258 62.100 0.064 0.000 1.179 183 T CB -0.500 68.401 68.868 0.056 0.000 0.863 183 T HN 0.398 nan 8.240 nan 0.000 0.412 184 E N 1.593 121.869 120.200 0.127 0.000 2.284 184 E HA -0.092 4.259 4.350 0.002 0.000 0.200 184 E C 2.138 178.779 176.600 0.068 0.000 1.008 184 E CA 1.092 57.591 56.400 0.165 0.000 0.829 184 E CB -0.540 29.320 29.700 0.266 0.000 0.744 184 E HN 0.567 nan 8.360 nan 0.000 0.491 185 A N 0.738 123.554 122.820 -0.007 0.000 1.840 185 A HA -0.063 4.257 4.320 0.002 0.000 0.214 185 A C 2.181 179.726 177.584 -0.064 0.000 1.198 185 A CA 0.997 52.902 52.037 -0.220 0.000 0.608 185 A CB -0.713 18.220 19.000 -0.111 0.000 0.839 185 A HN 0.191 nan 8.150 nan 0.000 0.443 186 L N -0.242 120.996 121.223 0.024 0.000 2.021 186 L HA -0.294 4.047 4.340 0.002 0.000 0.215 186 L C 2.593 179.402 176.870 -0.102 0.000 1.074 186 L CA 2.060 56.894 54.840 -0.010 0.000 0.760 186 L CB -0.903 41.162 42.059 0.010 0.000 0.889 186 L HN 0.497 nan 8.230 nan 0.000 0.433 187 E N -0.069 120.092 120.200 -0.065 0.000 2.153 187 E HA -0.250 4.101 4.350 0.002 0.000 0.194 187 E C 2.092 178.621 176.600 -0.118 0.000 0.988 187 E CA 1.128 57.487 56.400 -0.069 0.000 0.811 187 E CB -0.173 29.515 29.700 -0.019 0.000 0.746 187 E HN 0.329 nan 8.360 nan 0.000 0.466 188 L N 1.766 122.889 121.223 -0.166 0.000 1.961 188 L HA -0.200 4.141 4.340 0.002 0.000 0.210 188 L C 2.291 178.967 176.870 -0.324 0.000 1.072 188 L CA 1.879 56.580 54.840 -0.231 0.000 0.749 188 L CB -0.411 41.431 42.059 -0.363 0.000 0.889 188 L HN -0.129 nan 8.230 nan 0.000 0.432 189 K N 0.027 120.140 120.400 -0.479 0.000 2.034 189 K HA -0.231 4.090 4.320 0.002 0.000 0.214 189 K C 1.956 178.257 176.600 -0.500 0.000 1.051 189 K CA 2.005 57.818 56.287 -0.789 0.000 0.931 189 K CB -0.712 30.951 32.500 -1.396 0.000 0.715 189 K HN 0.540 nan 8.250 nan 0.000 0.446 190 A N 1.104 123.723 122.820 -0.336 0.000 2.019 190 A HA -0.129 4.192 4.320 0.002 0.000 0.219 190 A C 2.036 179.537 177.584 -0.137 0.000 1.164 190 A CA 1.472 53.390 52.037 -0.199 0.000 0.644 190 A CB -0.234 18.682 19.000 -0.139 0.000 0.805 190 A HN 0.350 nan 8.150 nan 0.000 0.449 191 K N -0.597 119.718 120.400 -0.142 0.000 2.228 191 K HA 0.039 4.360 4.320 0.002 0.000 0.202 191 K C 1.786 178.341 176.600 -0.076 0.000 1.051 191 K CA 0.975 57.210 56.287 -0.086 0.000 0.960 191 K CB -0.099 32.359 32.500 -0.069 0.000 0.743 191 K HN 0.333 nan 8.250 nan 0.000 0.458 192 V N 1.836 121.672 119.914 -0.130 0.000 2.346 192 V HA -0.204 3.917 4.120 0.002 0.000 0.244 192 V C 1.369 177.459 176.094 -0.008 0.000 1.037 192 V CA 1.845 64.097 62.300 -0.081 0.000 1.029 192 V CB -0.343 31.366 31.823 -0.189 0.000 0.663 192 V HN 0.219 nan 8.190 nan 0.000 0.454 193 D N 0.075 120.457 120.400 -0.031 0.000 2.158 193 D HA -0.176 4.465 4.640 0.002 0.000 0.197 193 D C 2.013 178.324 176.300 0.019 0.000 0.995 193 D CA 0.939 54.951 54.000 0.019 0.000 0.846 193 D CB -0.333 40.456 40.800 -0.019 0.000 0.941 193 D HN 0.166 nan 8.370 nan 0.000 0.456 194 L N 0.794 122.017 121.223 0.001 0.000 1.989 194 L HA -0.143 4.198 4.340 0.002 0.000 0.211 194 L C 2.356 179.261 176.870 0.058 0.000 1.071 194 L CA 1.571 56.424 54.840 0.022 0.000 0.749 194 L CB -0.843 41.216 42.059 0.001 0.000 0.890 194 L HN 0.048 nan 8.230 nan 0.000 0.431 195 V N -1.857 118.083 119.914 0.042 0.000 2.346 195 V HA -0.208 3.913 4.120 0.002 0.000 0.244 195 V C 2.610 178.768 176.094 0.106 0.000 1.037 195 V CA 1.340 63.665 62.300 0.042 0.000 1.029 195 V CB -1.140 30.703 31.823 0.033 0.000 0.663 195 V HN 0.434 nan 8.190 nan 0.000 0.454 196 L N 1.433 122.719 121.223 0.105 0.000 2.129 196 L HA 0.214 4.555 4.340 0.002 0.000 0.212 196 L C 1.158 178.090 176.870 0.103 0.000 1.087 196 L CA 1.783 56.690 54.840 0.111 0.000 0.757 196 L CB -0.701 41.419 42.059 0.102 0.000 0.896 196 L HN 0.773 nan 8.230 nan 0.000 0.434 197 G N -0.907 107.934 108.800 0.068 0.000 2.612 197 G HA2 -0.191 3.770 3.960 0.002 0.000 0.686 197 G HA3 -0.191 3.770 3.960 0.002 0.000 0.686 197 G C -1.098 173.665 174.900 -0.228 0.000 1.274 197 G CA -0.343 44.536 45.100 -0.368 0.000 0.849 197 G HN 0.167 nan 8.290 nan 0.000 0.595 198 D N 0.225 120.459 120.400 -0.277 0.000 2.583 198 D HA 0.037 4.678 4.640 0.002 0.000 0.232 198 D C 1.564 177.801 176.300 -0.105 0.000 1.128 198 D CA 0.793 54.709 54.000 -0.139 0.000 0.859 198 D CB 1.060 41.785 40.800 -0.125 0.000 1.169 198 D HN 0.615 nan 8.370 nan 0.000 0.481 199 E N 2.245 122.414 120.200 -0.051 0.000 2.068 199 E HA -0.299 4.052 4.350 0.002 0.000 0.207 199 E C 1.206 177.785 176.600 -0.035 0.000 1.032 199 E CA 2.098 58.480 56.400 -0.029 0.000 0.839 199 E CB 0.162 29.859 29.700 -0.005 0.000 0.758 199 E HN 0.558 nan 8.360 nan 0.000 0.457 200 D N 0.150 120.530 120.400 -0.033 0.000 2.149 200 D HA -0.173 4.468 4.640 0.002 0.000 0.198 200 D C 0.446 176.722 176.300 -0.039 0.000 0.990 200 D CA 1.420 55.403 54.000 -0.029 0.000 0.839 200 D CB -0.180 40.607 40.800 -0.022 0.000 0.948 200 D HN 0.101 nan 8.370 nan 0.000 0.460 201 K N 0.923 121.284 120.400 -0.065 0.000 3.029 201 K HA 0.258 4.579 4.320 0.002 0.000 0.169 201 K C -2.610 173.904 176.600 -0.143 0.000 1.090 201 K CA -1.424 54.818 56.287 -0.075 0.000 0.883 201 K CB 2.130 34.596 32.500 -0.057 0.000 1.080 201 K HN 0.169 nan 8.250 nan 0.000 0.613 202 P HA -0.088 nan 4.420 nan 0.000 0.268 202 P C -0.442 176.709 177.300 -0.249 0.000 1.208 202 P CA 0.114 63.074 63.100 -0.232 0.000 0.777 202 P CB 0.470 32.108 31.700 -0.103 0.000 0.875 203 H N 1.250 120.206 119.070 -0.190 0.000 3.167 203 H HA -0.022 4.535 4.556 0.002 0.000 0.306 203 H C 1.076 176.364 175.328 -0.067 0.000 0.965 203 H CA 0.812 56.686 56.048 -0.291 0.000 1.408 203 H CB 0.143 29.408 29.762 -0.829 0.000 1.406 203 H HN 0.380 nan 8.280 nan 0.000 0.576 204 R N 3.166 123.760 120.500 0.157 0.000 2.491 204 R HA 0.057 4.398 4.340 0.002 0.000 0.283 204 R C 0.372 176.776 176.300 0.172 0.000 1.072 204 R CA -0.616 55.569 56.100 0.141 0.000 1.048 204 R CB 0.347 30.723 30.300 0.128 0.000 0.983 204 R HN 0.470 nan 8.270 nan 0.000 0.450 205 I N 4.336 124.965 120.570 0.098 0.000 2.571 205 I HA 0.008 4.179 4.170 0.002 0.000 0.282 205 I C 1.038 177.069 176.117 -0.143 0.000 1.085 205 I CA 0.347 61.669 61.300 0.037 0.000 1.677 205 I CB -1.202 36.844 38.000 0.077 0.000 1.460 205 I HN 0.643 nan 8.210 nan 0.000 0.693 206 S N 3.529 119.176 115.700 -0.090 0.000 2.485 206 S HA -0.190 4.281 4.470 0.002 0.000 0.211 206 S C 0.957 175.127 174.600 -0.717 0.000 1.237 206 S CA 1.142 59.232 58.200 -0.184 0.000 1.796 206 S CB -0.596 62.741 63.200 0.229 0.000 0.923 206 S HN 0.800 nan 8.310 nan 0.000 0.374 207 N N 1.442 119.913 118.700 -0.382 0.000 2.260 207 N HA 0.030 4.771 4.740 0.002 0.000 0.230 207 N C 0.705 175.861 175.510 -0.591 0.000 1.323 207 N CA 0.077 52.855 53.050 -0.455 0.000 0.897 207 N CB 0.150 38.595 38.487 -0.070 0.000 1.146 207 N HN 0.539 nan 8.380 nan 0.000 0.460 208 E N 0.057 120.245 120.200 -0.019 0.000 2.012 208 E HA -0.348 4.003 4.350 0.002 0.000 0.197 208 E C 1.856 178.516 176.600 0.099 0.000 1.007 208 E CA 1.276 57.858 56.400 0.303 0.000 0.816 208 E CB -0.123 29.774 29.700 0.328 0.000 0.762 208 E HN 0.650 nan 8.360 nan 0.000 0.451 209 R N 0.583 121.098 120.500 0.025 0.000 2.159 209 R HA -0.222 4.119 4.340 0.002 0.000 0.252 209 R C 2.406 178.683 176.300 -0.037 0.000 1.144 209 R CA 2.266 58.355 56.100 -0.019 0.000 0.961 209 R CB -0.597 29.654 30.300 -0.081 0.000 0.877 209 R HN 0.334 nan 8.270 nan 0.000 0.444 210 I N 0.502 121.017 120.570 -0.092 0.000 2.194 210 I HA -0.311 3.860 4.170 0.002 0.000 0.246 210 I C 2.643 178.770 176.117 0.017 0.000 1.093 210 I CA 1.902 63.166 61.300 -0.060 0.000 1.355 210 I CB -0.519 37.430 38.000 -0.086 0.000 1.046 210 I HN 0.517 nan 8.210 nan 0.000 0.413 211 E N 1.446 121.670 120.200 0.040 0.000 2.051 211 E HA -0.303 4.047 4.350 0.002 0.000 0.192 211 E C 2.209 178.869 176.600 0.100 0.000 0.991 211 E CA 1.556 58.028 56.400 0.120 0.000 0.799 211 E CB -0.001 29.848 29.700 0.248 0.000 0.748 211 E HN 0.355 nan 8.360 nan 0.000 0.449 212 K N 0.347 120.799 120.400 0.085 0.000 1.971 212 K HA -0.235 4.086 4.320 0.002 0.000 0.221 212 K C 2.122 178.753 176.600 0.052 0.000 1.050 212 K CA 1.919 58.245 56.287 0.066 0.000 0.967 212 K CB -0.139 32.392 32.500 0.051 0.000 0.733 212 K HN 0.002 nan 8.250 nan 0.000 0.445 213 E N 0.563 120.782 120.200 0.032 0.000 2.055 213 E HA -0.258 4.093 4.350 0.002 0.000 0.209 213 E C 2.051 178.679 176.600 0.047 0.000 1.036 213 E CA 1.558 57.974 56.400 0.027 0.000 0.849 213 E CB -0.427 29.275 29.700 0.003 0.000 0.767 213 E HN 0.411 nan 8.360 nan 0.000 0.461 214 M N -0.005 119.631 119.600 0.060 0.000 2.146 214 M HA -0.212 4.269 4.480 0.002 0.000 0.256 214 M C 2.443 178.789 176.300 0.076 0.000 1.075 214 M CA 1.359 56.704 55.300 0.075 0.000 1.082 214 M CB -1.117 31.538 32.600 0.092 0.000 1.355 214 M HN 0.124 nan 8.290 nan 0.000 0.402 215 I N -0.371 120.245 120.570 0.077 0.000 2.163 215 I HA -0.303 3.867 4.170 0.002 0.000 0.240 215 I C 2.264 178.425 176.117 0.074 0.000 1.081 215 I CA 1.248 62.596 61.300 0.079 0.000 1.353 215 I CB -0.527 37.520 38.000 0.079 0.000 1.054 215 I HN 0.264 nan 8.210 nan 0.000 0.407 216 K N 0.666 121.105 120.400 0.066 0.000 2.097 216 K HA -0.170 4.151 4.320 0.002 0.000 0.206 216 K C 1.592 178.231 176.600 0.065 0.000 1.049 216 K CA 1.525 57.851 56.287 0.065 0.000 0.933 216 K CB -0.280 32.252 32.500 0.052 0.000 0.717 216 K HN 0.243 nan 8.250 nan 0.000 0.442 217 D N 0.892 121.325 120.400 0.056 0.000 2.178 217 D HA -0.060 4.581 4.640 0.002 0.000 0.202 217 D C 1.812 178.147 176.300 0.058 0.000 0.974 217 D CA 0.886 54.916 54.000 0.050 0.000 0.841 217 D CB 0.062 40.887 40.800 0.042 0.000 0.953 217 D HN 0.136 nan 8.370 nan 0.000 0.478 218 L N 0.050 121.313 121.223 0.067 0.000 2.202 218 L HA -0.014 4.327 4.340 0.002 0.000 0.205 218 L C 2.294 179.214 176.870 0.082 0.000 1.083 218 L CA 0.440 55.321 54.840 0.069 0.000 0.790 218 L CB -0.115 41.992 42.059 0.080 0.000 0.942 218 L HN -0.117 nan 8.230 nan 0.000 0.452 219 E N 0.876 121.130 120.200 0.089 0.000 2.012 219 E HA -0.235 4.116 4.350 0.002 0.000 0.197 219 E C 2.267 178.943 176.600 0.127 0.000 1.007 219 E CA 2.122 58.583 56.400 0.102 0.000 0.816 219 E CB -0.138 29.619 29.700 0.096 0.000 0.762 219 E HN 0.428 nan 8.360 nan 0.000 0.451 220 S N 0.430 116.207 115.700 0.128 0.000 2.359 220 S HA -0.236 4.235 4.470 0.002 0.000 0.222 220 S C 2.198 176.906 174.600 0.179 0.000 1.038 220 S CA 1.593 59.896 58.200 0.171 0.000 1.051 220 S CB -1.005 62.268 63.200 0.122 0.000 0.944 220 S HN 0.386 nan 8.310 nan 0.000 0.433 221 I N 1.720 122.360 120.570 0.116 0.000 2.367 221 I HA -0.233 3.938 4.170 0.002 0.000 0.256 221 I C 2.286 178.460 176.117 0.094 0.000 1.132 221 I CA 1.587 62.940 61.300 0.088 0.000 1.397 221 I CB -0.507 37.513 38.000 0.033 0.000 1.074 221 I HN 0.384 nan 8.210 nan 0.000 0.435 222 I N 0.192 120.833 120.570 0.118 0.000 2.235 222 I HA -0.207 3.964 4.170 0.002 0.000 0.241 222 I C 2.387 178.653 176.117 0.247 0.000 1.085 222 I CA 1.158 62.547 61.300 0.148 0.000 1.378 222 I CB -0.463 37.641 38.000 0.173 0.000 1.076 222 I HN 0.193 nan 8.210 nan 0.000 0.415 223 E N 1.066 121.422 120.200 0.260 0.000 2.085 223 E HA -0.262 4.089 4.350 0.002 0.000 0.194 223 E C 1.696 178.432 176.600 0.227 0.000 0.994 223 E CA 1.421 57.994 56.400 0.288 0.000 0.801 223 E CB -0.235 29.654 29.700 0.317 0.000 0.743 223 E HN 0.390 nan 8.360 nan 0.000 0.453 224 D N 0.401 120.966 120.400 0.275 0.000 2.157 224 D HA -0.210 4.431 4.640 0.002 0.000 0.191 224 D C 1.605 177.974 176.300 0.114 0.000 1.004 224 D CA 0.975 55.134 54.000 0.265 0.000 0.854 224 D CB -0.344 40.592 40.800 0.227 0.000 0.936 224 D HN 0.102 nan 8.370 nan 0.000 0.446 225 F N 0.429 120.289 119.950 -0.150 0.000 2.095 225 F HA -0.187 4.341 4.527 0.002 0.000 0.298 225 F C 2.096 177.603 175.800 -0.487 0.000 1.104 225 F CA 1.285 59.054 58.000 -0.385 0.000 1.232 225 F CB -0.829 37.791 39.000 -0.632 0.000 0.987 225 F HN -0.093 nan 8.300 nan 0.000 0.475 226 F N 0.239 119.946 119.950 -0.405 0.000 2.146 226 F HA -0.207 4.321 4.527 0.002 0.000 0.298 226 F C 2.379 178.016 175.800 -0.272 0.000 1.096 226 F CA 0.799 58.487 58.000 -0.520 0.000 1.275 226 F CB -0.764 37.971 39.000 -0.442 0.000 1.008 226 F HN -0.082 nan 8.300 nan 0.000 0.480 227 I N 0.661 121.221 120.570 -0.017 0.000 2.118 227 I HA -0.308 3.863 4.170 0.002 0.000 0.241 227 I C 2.192 178.233 176.117 -0.128 0.000 1.070 227 I CA 1.750 62.965 61.300 -0.142 0.000 1.327 227 I CB -1.518 36.210 38.000 -0.453 0.000 1.034 227 I HN 0.280 nan 8.210 nan 0.000 0.405 228 E N 0.082 120.197 120.200 -0.141 0.000 2.204 228 E HA -0.151 4.200 4.350 0.002 0.000 0.194 228 E C 1.728 178.211 176.600 -0.195 0.000 0.989 228 E CA 1.676 58.006 56.400 -0.117 0.000 0.824 228 E CB -0.014 29.656 29.700 -0.049 0.000 0.756 228 E HN 0.637 nan 8.360 nan 0.000 0.477 229 T N -3.923 110.372 114.554 -0.431 0.000 3.069 229 T HA 0.340 4.691 4.350 0.002 0.000 0.252 229 T C 1.562 176.064 174.700 -0.329 0.000 1.053 229 T CA 0.276 62.067 62.100 -0.515 0.000 0.964 229 T CB 0.833 68.908 68.868 -1.323 0.000 1.005 229 T HN 0.241 nan 8.240 nan 0.000 0.532 230 G N 2.016 110.689 108.800 -0.212 0.000 2.480 230 G HA2 -0.319 3.642 3.960 0.002 0.000 0.246 230 G HA3 -0.319 3.642 3.960 0.002 0.000 0.246 230 G C 0.230 175.121 174.900 -0.014 0.000 1.073 230 G CA 0.339 45.391 45.100 -0.080 0.000 0.643 230 G HN 0.653 nan 8.290 nan 0.000 0.525 231 L N 0.759 121.900 121.223 -0.136 0.000 2.621 231 L HA -0.032 4.309 4.340 0.002 0.000 0.313 231 L C 0.906 177.905 176.870 0.216 0.000 1.277 231 L CA 0.715 55.535 54.840 -0.033 0.000 0.857 231 L CB 0.049 41.929 42.059 -0.297 0.000 1.093 231 L HN 0.433 nan 8.230 nan 0.000 0.527 232 N N 1.372 120.146 118.700 0.124 0.000 2.419 232 N HA 0.152 4.893 4.740 0.002 0.000 0.277 232 N C -0.578 174.490 175.510 -0.737 0.000 1.006 232 N CA -0.666 52.440 53.050 0.094 0.000 0.923 232 N CB 1.177 39.825 38.487 0.268 0.000 1.140 232 N HN 0.395 nan 8.380 nan 0.000 0.488 233 K N 4.282 123.496 120.400 -1.977 0.000 2.402 233 K HA 0.132 4.453 4.320 0.002 0.000 0.285 233 K C -2.262 173.673 176.600 -1.108 0.000 1.054 233 K CA -1.191 53.693 56.287 -2.339 0.000 1.001 233 K CB 0.492 31.285 32.500 -2.845 0.000 0.946 233 K HN 0.294 nan 8.250 nan 0.000 0.473 234 P HA 0.073 nan 4.420 nan 0.000 0.280 234 P C 0.201 177.375 177.300 -0.211 0.000 1.244 234 P CA -0.293 62.644 63.100 -0.272 0.000 0.784 234 P CB 1.369 32.990 31.700 -0.131 0.000 0.913 235 G N 2.299 111.033 108.800 -0.109 0.000 3.028 235 G HA2 -0.094 3.867 3.960 0.002 0.000 0.205 235 G HA3 -0.094 3.867 3.960 0.002 0.000 0.205 235 G C 0.499 175.381 174.900 -0.030 0.000 1.182 235 G CA 0.178 45.245 45.100 -0.057 0.000 0.860 235 G HN 0.653 nan 8.290 nan 0.000 0.507 236 N N -0.317 118.364 118.700 -0.033 0.000 3.392 236 N HA 0.090 4.831 4.740 0.002 0.000 0.223 236 N C -1.274 174.245 175.510 0.015 0.000 1.137 236 N CA -0.439 52.612 53.050 0.002 0.000 0.991 236 N CB 0.814 39.308 38.487 0.012 0.000 1.602 236 N HN 0.058 nan 8.380 nan 0.000 0.702 237 I N 0.349 120.942 120.570 0.037 0.000 2.646 237 I HA 0.461 4.631 4.170 0.002 0.000 0.299 237 I C 0.857 177.024 176.117 0.084 0.000 1.036 237 I CA -0.809 60.529 61.300 0.064 0.000 1.074 237 I CB 1.949 40.002 38.000 0.089 0.000 1.258 237 I HN 0.137 nan 8.210 nan 0.000 0.430 238 T N 2.838 117.449 114.554 0.094 0.000 2.860 238 T HA 0.170 4.521 4.350 0.002 0.000 0.299 238 T C 0.473 175.270 174.700 0.161 0.000 1.045 238 T CA -0.207 61.967 62.100 0.122 0.000 1.071 238 T CB 0.842 69.793 68.868 0.140 0.000 0.985 238 T HN 0.643 nan 8.240 nan 0.000 0.537 239 S N 0.319 116.130 115.700 0.185 0.000 2.681 239 S HA 0.379 4.850 4.470 0.002 0.000 0.270 239 S C -0.978 173.825 174.600 0.338 0.000 1.209 239 S CA -0.588 57.749 58.200 0.228 0.000 0.988 239 S CB 0.367 63.672 63.200 0.176 0.000 1.006 239 S HN 0.612 nan 8.310 nan 0.000 0.558 240 Y N 1.786 122.216 120.300 0.217 0.000 2.369 240 Y HA 0.401 4.952 4.550 0.002 0.000 0.337 240 Y C -0.743 175.339 175.900 0.303 0.000 0.961 240 Y CA -1.507 56.756 58.100 0.272 0.000 1.186 240 Y CB 0.650 39.257 38.460 0.245 0.000 1.139 240 Y HN 0.627 nan 8.280 nan 0.000 0.494 241 D N 3.132 123.524 120.400 -0.013 0.000 2.373 241 D HA 0.158 4.799 4.640 0.002 0.000 0.227 241 D C 0.868 176.882 176.300 -0.476 0.000 1.091 241 D CA 0.060 53.924 54.000 -0.226 0.000 0.840 241 D CB 1.212 41.895 40.800 -0.195 0.000 1.060 241 D HN 0.568 nan 8.370 nan 0.000 0.502 242 S N 1.867 117.287 115.700 -0.467 0.000 2.462 242 S HA -0.214 4.256 4.470 0.002 0.000 0.243 242 S C 1.703 176.257 174.600 -0.077 0.000 1.003 242 S CA 1.160 59.182 58.200 -0.296 0.000 0.970 242 S CB -0.081 63.063 63.200 -0.092 0.000 0.762 242 S HN 0.318 nan 8.310 nan 0.000 0.510 243 S N 0.043 115.684 115.700 -0.098 0.000 2.512 243 S HA 0.308 4.779 4.470 0.002 0.000 0.216 243 S C 1.544 176.038 174.600 -0.176 0.000 1.006 243 S CA -0.197 57.998 58.200 -0.010 0.000 0.915 243 S CB -0.112 63.052 63.200 -0.060 0.000 0.824 243 S HN 0.561 nan 8.310 nan 0.000 0.497 244 K N 0.811 121.024 120.400 -0.311 0.000 2.262 244 K HA 0.079 4.400 4.320 0.002 0.000 0.200 244 K C -0.267 176.022 176.600 -0.518 0.000 1.049 244 K CA 0.614 56.551 56.287 -0.583 0.000 0.979 244 K CB 0.129 32.156 32.500 -0.787 0.000 0.773 244 K HN 0.677 nan 8.250 nan 0.000 0.474 245 H N -1.645 117.469 119.070 0.073 0.000 2.888 245 H HA 0.107 4.664 4.556 0.002 0.000 0.280 245 H C -1.412 174.158 175.328 0.403 0.000 1.431 245 H CA -0.753 55.467 56.048 0.286 0.000 1.573 245 H CB -0.648 29.285 29.762 0.285 0.000 1.924 245 H HN 0.053 nan 8.280 nan 0.000 0.645 246 H N 2.484 121.742 119.070 0.313 0.000 2.582 246 H HA -0.032 4.524 4.556 0.002 0.000 0.345 246 H C 0.490 175.584 175.328 -0.390 0.000 1.104 246 H CA -0.257 55.737 56.048 -0.089 0.000 1.390 246 H CB 1.131 30.697 29.762 -0.327 0.000 1.461 246 H HN 0.724 nan 8.280 nan 0.000 0.551 247 Y N 3.102 122.731 120.300 -1.119 0.000 2.574 247 Y HA 0.006 4.557 4.550 0.002 0.000 0.294 247 Y C 1.390 176.819 175.900 -0.785 0.000 1.142 247 Y CA 0.470 57.513 58.100 -1.762 0.000 1.314 247 Y CB -0.154 37.201 38.460 -1.841 0.000 0.991 247 Y HN 0.322 nan 8.280 nan 0.000 0.555 248 K N -0.542 119.445 120.400 -0.689 0.000 2.511 248 K HA 0.205 4.526 4.320 0.002 0.000 0.209 248 K C 0.977 177.545 176.600 -0.053 0.000 1.301 248 K CA 0.392 56.562 56.287 -0.195 0.000 0.967 248 K CB 0.347 32.755 32.500 -0.152 0.000 1.109 248 K HN 0.157 nan 8.250 nan 0.000 0.561 249 N N -0.507 118.192 118.700 -0.001 0.000 2.227 249 N HA 0.055 4.796 4.740 0.002 0.000 0.196 249 N C -0.371 174.814 175.510 -0.542 0.000 1.142 249 N CA 0.462 53.309 53.050 -0.337 0.000 0.887 249 N CB 0.714 38.809 38.487 -0.654 0.000 1.022 249 N HN 0.163 nan 8.380 nan 0.000 0.500 250 H N -0.509 118.596 119.070 0.058 0.000 2.924 250 H HA 0.318 4.875 4.556 0.002 0.000 0.229 250 H C 0.890 176.297 175.328 0.130 0.000 1.345 250 H CA -0.442 55.653 56.048 0.078 0.000 1.044 250 H CB 0.292 30.109 29.762 0.091 0.000 2.221 250 H HN -0.085 nan 8.280 nan 0.000 0.574 251 S N 0.822 116.619 115.700 0.161 0.000 2.408 251 S HA -0.312 4.159 4.470 0.002 0.000 0.241 251 S C 1.881 176.631 174.600 0.250 0.000 1.080 251 S CA 2.145 60.467 58.200 0.202 0.000 1.109 251 S CB 0.104 63.377 63.200 0.121 0.000 0.966 251 S HN 0.635 nan 8.310 nan 0.000 0.449 252 E N 0.603 120.912 120.200 0.182 0.000 2.026 252 E HA -0.184 4.167 4.350 0.002 0.000 0.206 252 E C 2.392 179.090 176.600 0.163 0.000 1.028 252 E CA 1.239 57.724 56.400 0.141 0.000 0.845 252 E CB -0.743 29.022 29.700 0.108 0.000 0.772 252 E HN 0.605 nan 8.360 nan 0.000 0.462 253 G N -0.022 108.899 108.800 0.202 0.000 2.559 253 G HA2 -0.217 3.744 3.960 0.002 0.000 0.216 253 G HA3 -0.217 3.744 3.960 0.002 0.000 0.216 253 G C 1.180 176.287 174.900 0.344 0.000 1.126 253 G CA 0.204 45.446 45.100 0.237 0.000 0.778 253 G HN 0.130 nan 8.290 nan 0.000 0.543 254 F N 1.322 121.365 119.950 0.155 0.000 2.074 254 F HA 0.116 4.644 4.527 0.002 0.000 0.290 254 F C 2.476 178.257 175.800 -0.031 0.000 1.118 254 F CA 1.321 59.348 58.000 0.046 0.000 1.199 254 F CB -0.071 38.932 39.000 0.005 0.000 1.012 254 F HN 0.055 nan 8.300 nan 0.000 0.472 255 E N 0.581 120.752 120.200 -0.048 0.000 2.153 255 E HA -0.152 4.199 4.350 0.002 0.000 0.194 255 E C 2.285 178.805 176.600 -0.134 0.000 0.988 255 E CA 1.015 57.310 56.400 -0.175 0.000 0.811 255 E CB -0.630 29.059 29.700 -0.018 0.000 0.746 255 E HN 0.480 nan 8.360 nan 0.000 0.466 256 A N 1.451 124.251 122.820 -0.033 0.000 1.902 256 A HA -0.129 4.192 4.320 0.002 0.000 0.217 256 A C 2.276 179.840 177.584 -0.035 0.000 1.181 256 A CA 0.976 53.008 52.037 -0.008 0.000 0.623 256 A CB -0.675 18.355 19.000 0.049 0.000 0.818 256 A HN 0.289 nan 8.150 nan 0.000 0.443 257 L N -0.004 121.188 121.223 -0.052 0.000 2.012 257 L HA -0.164 4.177 4.340 0.002 0.000 0.210 257 L C 2.370 179.141 176.870 -0.165 0.000 1.073 257 L CA 1.820 56.607 54.840 -0.089 0.000 0.748 257 L CB -0.262 41.662 42.059 -0.224 0.000 0.891 257 L HN 0.253 nan 8.230 nan 0.000 0.431 258 V N 0.079 119.818 119.914 -0.292 0.000 2.427 258 V HA -0.300 3.821 4.120 0.002 0.000 0.248 258 V C 2.545 178.516 176.094 -0.205 0.000 1.051 258 V CA 2.023 64.138 62.300 -0.309 0.000 1.048 258 V CB -0.675 30.888 31.823 -0.434 0.000 0.666 258 V HN 0.470 nan 8.190 nan 0.000 0.456 259 K N 0.400 120.711 120.400 -0.148 0.000 1.987 259 K HA -0.294 4.027 4.320 0.002 0.000 0.216 259 K C 2.325 178.891 176.600 -0.057 0.000 1.051 259 K CA 2.276 58.509 56.287 -0.089 0.000 0.942 259 K CB -0.345 32.122 32.500 -0.055 0.000 0.722 259 K HN 0.537 nan 8.250 nan 0.000 0.444 260 E N -0.423 119.754 120.200 -0.037 0.000 2.086 260 E HA -0.235 4.116 4.350 0.002 0.000 0.200 260 E C 1.662 178.263 176.600 0.000 0.000 1.012 260 E CA 2.199 58.594 56.400 -0.008 0.000 0.812 260 E CB -0.080 29.625 29.700 0.008 0.000 0.743 260 E HN 0.412 nan 8.360 nan 0.000 0.453 261 T N 0.728 115.271 114.554 -0.018 0.000 2.674 261 T HA -0.138 4.213 4.350 0.002 0.000 0.265 261 T C 1.887 176.618 174.700 0.052 0.000 1.039 261 T CA 1.459 63.569 62.100 0.018 0.000 1.150 261 T CB -0.288 68.570 68.868 -0.017 0.000 0.864 261 T HN 0.232 nan 8.240 nan 0.000 0.427 262 R N 1.168 121.649 120.500 -0.032 0.000 2.094 262 R HA -0.140 4.201 4.340 0.002 0.000 0.239 262 R C 2.539 178.897 176.300 0.095 0.000 1.137 262 R CA 1.696 57.811 56.100 0.025 0.000 0.943 262 R CB -0.413 29.834 30.300 -0.088 0.000 0.850 262 R HN 0.571 nan 8.270 nan 0.000 0.433 263 E N 0.502 120.728 120.200 0.042 0.000 2.130 263 E HA -0.224 4.127 4.350 0.002 0.000 0.196 263 E C 2.090 178.723 176.600 0.055 0.000 0.998 263 E CA 1.197 57.624 56.400 0.045 0.000 0.806 263 E CB -0.157 29.557 29.700 0.023 0.000 0.738 263 E HN 0.396 nan 8.360 nan 0.000 0.459 264 A N 0.996 123.850 122.820 0.057 0.000 1.841 264 A HA -0.194 4.127 4.320 0.002 0.000 0.216 264 A C 2.530 180.144 177.584 0.050 0.000 1.199 264 A CA 1.688 53.752 52.037 0.045 0.000 0.621 264 A CB -0.953 18.075 19.000 0.046 0.000 0.835 264 A HN 0.142 nan 8.150 nan 0.000 0.445 265 V N -0.083 119.899 119.914 0.114 0.000 2.568 265 V HA -0.251 3.870 4.120 0.002 0.000 0.253 265 V C 2.925 179.085 176.094 0.109 0.000 1.072 265 V CA 1.941 64.316 62.300 0.125 0.000 1.084 265 V CB -1.281 30.750 31.823 0.347 0.000 0.676 265 V HN 0.651 nan 8.190 nan 0.000 0.469 266 A N 0.266 123.156 122.820 0.117 0.000 1.929 266 A HA -0.117 4.204 4.320 0.002 0.000 0.216 266 A C 1.960 179.582 177.584 0.063 0.000 1.176 266 A CA 1.563 53.657 52.037 0.094 0.000 0.628 266 A CB -0.362 18.692 19.000 0.089 0.000 0.816 266 A HN 0.590 nan 8.150 nan 0.000 0.444 267 N N 0.061 118.791 118.700 0.049 0.000 2.299 267 N HA 0.206 4.947 4.740 0.002 0.000 0.187 267 N C 0.569 176.099 175.510 0.033 0.000 1.099 267 N CA 0.678 53.750 53.050 0.037 0.000 0.867 267 N CB -0.105 38.400 38.487 0.029 0.000 0.974 267 N HN 0.422 nan 8.380 nan 0.000 0.477 268 A N 1.736 124.573 122.820 0.029 0.000 2.498 268 A HA 0.152 4.472 4.320 0.002 0.000 0.239 268 A C 0.280 177.908 177.584 0.074 0.000 1.068 268 A CA -0.285 51.768 52.037 0.026 0.000 0.766 268 A CB 0.060 19.034 19.000 -0.043 0.000 1.003 268 A HN 0.306 nan 8.150 nan 0.000 0.497 269 D N 0.484 120.941 120.400 0.094 0.000 2.423 269 D HA 0.267 4.908 4.640 0.002 0.000 0.255 269 D C 0.069 176.454 176.300 0.140 0.000 1.174 269 D CA -0.377 53.676 54.000 0.089 0.000 1.008 269 D CB 0.373 41.207 40.800 0.056 0.000 1.101 269 D HN 0.546 nan 8.370 nan 0.000 0.516 270 E N -0.825 119.372 120.200 -0.004 0.000 2.368 270 E HA 0.026 4.377 4.350 0.002 0.000 0.188 270 E C 1.097 177.520 176.600 -0.294 0.000 1.061 270 E CA -0.029 56.243 56.400 -0.212 0.000 0.933 270 E CB -0.017 29.561 29.700 -0.204 0.000 1.091 270 E HN 0.512 nan 8.360 nan 0.000 0.458 271 S N 1.173 116.821 115.700 -0.087 0.000 2.383 271 S HA -0.155 4.316 4.470 0.002 0.000 0.227 271 S C 1.906 176.471 174.600 -0.057 0.000 1.026 271 S CA 0.493 58.662 58.200 -0.052 0.000 0.981 271 S CB -0.656 62.567 63.200 0.037 0.000 0.818 271 S HN 0.672 nan 8.310 nan 0.000 0.472 272 W N 2.317 123.574 121.300 -0.071 0.000 2.363 272 W HA 0.053 4.714 4.660 0.002 0.000 0.296 272 W C 1.345 177.830 176.519 -0.055 0.000 1.212 272 W CA 0.864 58.167 57.345 -0.069 0.000 1.260 272 W CB -1.049 28.343 29.460 -0.112 0.000 1.131 272 W HN 0.285 nan 8.180 nan 0.000 0.530 273 K N 0.907 120.767 120.400 -0.900 0.000 2.366 273 K HA -0.172 4.149 4.320 0.002 0.000 0.202 273 K C 1.931 178.360 176.600 -0.284 0.000 1.045 273 K CA 2.270 58.083 56.287 -0.789 0.000 0.934 273 K CB -0.506 31.421 32.500 -0.954 0.000 0.746 273 K HN 0.333 nan 8.250 nan 0.000 0.470 274 T N -2.465 111.983 114.554 -0.177 0.000 3.107 274 T HA 0.150 4.501 4.350 0.002 0.000 0.249 274 T C 1.315 176.015 174.700 -0.001 0.000 1.096 274 T CA 0.043 62.097 62.100 -0.076 0.000 1.012 274 T CB 0.246 69.071 68.868 -0.071 0.000 0.977 274 T HN 0.121 nan 8.240 nan 0.000 0.527 275 K N 1.227 121.655 120.400 0.047 0.000 2.436 275 K HA 0.153 4.474 4.320 0.002 0.000 0.198 275 K C 0.693 177.370 176.600 0.128 0.000 1.174 275 K CA 0.356 56.695 56.287 0.087 0.000 0.951 275 K CB 0.381 32.943 32.500 0.105 0.000 1.040 275 K HN 0.510 nan 8.250 nan 0.000 0.536 276 T N -0.086 114.580 114.554 0.187 0.000 2.746 276 T HA -0.121 4.230 4.350 0.002 0.000 0.267 276 T C 1.515 176.338 174.700 0.206 0.000 1.022 276 T CA -0.056 62.199 62.100 0.258 0.000 1.144 276 T CB 0.315 69.397 68.868 0.357 0.000 1.061 276 T HN -0.122 nan 8.240 nan 0.000 0.470 277 V N 2.519 122.556 119.914 0.205 0.000 2.261 277 V HA -0.059 4.062 4.120 0.002 0.000 0.246 277 V C 1.642 177.790 176.094 0.089 0.000 1.047 277 V CA 1.600 63.978 62.300 0.130 0.000 1.015 277 V CB -0.757 31.137 31.823 0.118 0.000 0.642 277 V HN 0.853 nan 8.190 nan 0.000 0.446 278 K N 1.522 121.978 120.400 0.093 0.000 2.234 278 K HA 0.253 4.574 4.320 0.002 0.000 0.282 278 K C 0.168 176.727 176.600 -0.067 0.000 1.039 278 K CA -0.346 55.861 56.287 -0.133 0.000 0.928 278 K CB 0.697 32.886 32.500 -0.518 0.000 1.039 278 K HN 0.423 nan 8.250 nan 0.000 0.470 279 K N 3.296 123.651 120.400 -0.075 0.000 2.155 279 K HA 0.089 4.410 4.320 0.002 0.000 0.240 279 K C -0.992 175.610 176.600 0.004 0.000 1.193 279 K CA -0.330 55.970 56.287 0.021 0.000 1.104 279 K CB -0.266 32.237 32.500 0.004 0.000 1.558 279 K HN 0.343 nan 8.250 nan 0.000 0.313 280 Y N 1.761 122.070 120.300 0.016 0.000 2.770 280 Y HA 0.173 4.724 4.550 0.001 0.000 0.342 280 Y C 1.352 177.249 175.900 -0.004 0.000 1.221 280 Y CA 1.305 59.412 58.100 0.011 0.000 1.560 280 Y CB -0.008 38.464 38.460 0.020 0.000 1.213 280 Y HN 0.885 nan 8.280 nan 0.000 0.525 281 G N 0.000 108.854 108.800 0.091 0.000 5.446 281 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 281 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 281 G CA 0.000 45.132 45.100 0.054 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925