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 3e9s_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASMEVKTIKV FTTVDNTNLH TQLVDMSMTY GQQFGPTYLD GADVTKIKPH DATA SEQUENCE VNHEGKTFFV LPSDDTLRSE AFEYYHTLDE SFLGRYMSAL NHTKKWKFPQ DATA SEQUENCE VGGLTSIKWA DNNXYLSSVL LALQQLEVKF NAPALQEAYY RARAGDAANF DATA SEQUENCE CALILAYSNK TVGELGDVRE TMTHLLQHAN LESAKRVLNV VCKHCGQKTT DATA SEQUENCE TLTGVEAVMY MGTLSYDNLK TGVSIPCVCG RDATQYLVQQ ESSFVMMSAP DATA SEQUENCE PAEYKLQQGT FLCANEYTGN YQCGHYTHIT AKETLYRIDG AHLTKMSEYK DATA SEQUENCE GPVTDVFYKE TSYTTTI 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 -1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 -1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 0 S N 1.139 116.823 115.700 -0.026 0.000 2.670 0 S HA 0.214 4.707 4.470 0.038 0.000 0.308 0 S C 0.437 175.019 174.600 -0.031 0.000 1.232 0 S CA 0.202 58.387 58.200 -0.025 0.000 1.126 0 S CB -0.923 62.265 63.200 -0.021 0.000 0.897 0 S HN 0.676 nan 8.310 nan 0.000 0.508 1 M N 6.198 125.780 119.600 -0.030 0.000 2.522 1 M HA 0.163 4.666 4.480 0.038 0.000 0.333 1 M C 0.002 176.283 176.300 -0.033 0.000 1.632 1 M CA 0.588 55.867 55.300 -0.034 0.000 1.293 1 M CB -0.806 31.775 32.600 -0.031 0.000 1.857 1 M HN 0.892 nan 8.290 nan 0.000 0.456 2 E N 2.512 122.690 120.200 -0.037 0.000 2.429 2 E HA 0.281 4.654 4.350 0.038 0.000 0.277 2 E C -1.531 175.044 176.600 -0.042 0.000 1.130 2 E CA -1.171 55.208 56.400 -0.035 0.000 0.875 2 E CB 0.898 30.581 29.700 -0.029 0.000 1.443 2 E HN 0.247 nan 8.360 nan 0.000 0.444 3 V N 1.408 121.299 119.914 -0.039 0.000 2.458 3 V HA 0.130 4.273 4.120 0.038 0.000 0.287 3 V C -0.262 175.805 176.094 -0.046 0.000 1.009 3 V CA 0.571 62.844 62.300 -0.045 0.000 1.091 3 V CB -0.276 31.524 31.823 -0.039 0.000 0.960 3 V HN 0.452 nan 8.190 nan 0.000 0.476 4 K N 3.641 124.007 120.400 -0.057 0.000 2.507 4 K HA 0.622 4.965 4.320 0.038 0.000 0.252 4 K C -0.436 176.124 176.600 -0.067 0.000 0.943 4 K CA -0.562 55.691 56.287 -0.057 0.000 0.808 4 K CB 2.260 34.723 32.500 -0.062 0.000 1.142 4 K HN 0.791 nan 8.250 nan 0.000 0.426 5 T N 0.375 114.897 114.554 -0.053 0.000 2.916 5 T HA 0.653 5.026 4.350 0.038 0.000 0.298 5 T C -0.076 174.603 174.700 -0.036 0.000 1.031 5 T CA -0.923 61.142 62.100 -0.057 0.000 0.993 5 T CB 0.794 69.631 68.868 -0.052 0.000 1.045 5 T HN 0.576 nan 8.240 nan 0.000 0.454 6 I N -0.727 119.826 120.570 -0.028 0.000 2.863 6 I HA 0.690 4.883 4.170 0.038 0.000 0.311 6 I C -0.402 175.706 176.117 -0.014 0.000 1.026 6 I CA -1.358 59.941 61.300 -0.002 0.000 1.077 6 I CB 2.016 40.039 38.000 0.039 0.000 1.262 6 I HN 0.669 nan 8.210 nan 0.000 0.461 7 K N 4.114 124.493 120.400 -0.036 0.000 2.253 7 K HA 0.570 4.912 4.320 0.038 0.000 0.277 7 K C -0.978 175.478 176.600 -0.239 0.000 1.053 7 K CA -0.503 55.702 56.287 -0.136 0.000 0.892 7 K CB 1.212 33.630 32.500 -0.138 0.000 1.102 7 K HN 0.706 nan 8.250 nan 0.000 0.469 8 V N 0.888 120.633 119.914 -0.283 0.000 3.155 8 V HA 0.719 4.862 4.120 0.038 0.000 0.313 8 V C -1.224 174.542 176.094 -0.548 0.000 1.162 8 V CA -1.049 61.107 62.300 -0.241 0.000 1.048 8 V CB 1.346 33.288 31.823 0.197 0.000 1.092 8 V HN 0.554 nan 8.190 nan 0.000 0.447 9 F N 0.218 120.306 119.950 0.230 0.000 2.532 9 F HA 0.799 5.335 4.527 0.015 0.000 0.321 9 F C 0.521 176.368 175.800 0.078 0.000 1.089 9 F CA -0.249 57.812 58.000 0.102 0.000 0.926 9 F CB 2.264 41.288 39.000 0.040 0.000 1.168 9 F HN 0.858 nan 8.300 nan 0.000 0.459 10 T N -1.437 113.189 114.554 0.119 0.000 2.918 10 T HA 0.819 5.192 4.350 0.038 0.000 0.286 10 T C -0.555 174.148 174.700 0.004 0.000 1.026 10 T CA -0.656 61.413 62.100 -0.051 0.000 1.031 10 T CB 2.072 70.723 68.868 -0.363 0.000 1.046 10 T HN 0.766 nan 8.240 nan 0.000 0.479 11 T N -0.353 114.112 114.554 -0.148 0.000 2.786 11 T HA 0.485 4.858 4.350 0.038 0.000 0.316 11 T C 0.340 174.808 174.700 -0.387 0.000 1.503 11 T CA -0.009 61.958 62.100 -0.221 0.000 1.019 11 T CB 1.388 70.022 68.868 -0.390 0.000 1.415 11 T HN 1.135 nan 8.240 nan 0.000 0.496 12 V N -0.255 119.517 119.914 -0.238 0.000 3.572 12 V HA 0.390 4.533 4.120 0.038 0.000 0.260 12 V C 0.930 177.070 176.094 0.076 0.000 1.324 12 V CA 1.135 63.416 62.300 -0.030 0.000 1.068 12 V CB 0.305 32.214 31.823 0.144 0.000 0.837 12 V HN 0.811 nan 8.190 nan 0.000 0.450 13 D N -0.919 119.339 120.400 -0.238 0.000 2.469 13 D HA 0.159 4.822 4.640 0.038 0.000 0.213 13 D C 0.986 176.916 176.300 -0.616 0.000 1.135 13 D CA 0.320 53.958 54.000 -0.602 0.000 0.834 13 D CB -0.362 39.828 40.800 -1.016 0.000 1.009 13 D HN 0.397 nan 8.370 nan 0.000 0.507 14 N N -1.160 117.275 118.700 -0.441 0.000 2.753 14 N HA -0.214 4.549 4.740 0.038 0.000 0.251 14 N C 0.133 175.491 175.510 -0.253 0.000 1.097 14 N CA 1.740 54.633 53.050 -0.262 0.000 0.786 14 N CB -1.344 37.201 38.487 0.097 0.000 1.137 14 N HN 0.328 nan 8.380 nan 0.000 0.566 15 T N -1.799 112.552 114.554 -0.339 0.000 3.098 15 T HA 0.197 4.570 4.350 0.038 0.000 0.246 15 T C 0.133 174.687 174.700 -0.242 0.000 0.983 15 T CA -0.061 61.881 62.100 -0.265 0.000 1.094 15 T CB 0.158 68.854 68.868 -0.286 0.000 1.035 15 T HN 0.177 nan 8.240 nan 0.000 0.456 16 N N 2.648 121.191 118.700 -0.262 0.000 2.420 16 N HA 0.381 5.144 4.740 0.038 0.000 0.249 16 N C -1.131 174.145 175.510 -0.391 0.000 1.033 16 N CA 0.033 52.908 53.050 -0.291 0.000 0.944 16 N CB 1.278 39.638 38.487 -0.211 0.000 1.113 16 N HN 0.324 nan 8.380 nan 0.000 0.502 17 L N 3.206 124.179 121.223 -0.415 0.000 2.307 17 L HA 0.351 4.714 4.340 0.038 0.000 0.284 17 L C 0.087 176.731 176.870 -0.376 0.000 1.023 17 L CA -0.735 53.906 54.840 -0.332 0.000 0.810 17 L CB 1.209 43.080 42.059 -0.314 0.000 1.231 17 L HN 0.346 nan 8.230 nan 0.000 0.423 18 H N 2.023 121.121 119.070 0.047 0.000 2.581 18 H HA 0.197 4.777 4.556 0.039 0.000 0.308 18 H C -0.320 175.107 175.328 0.165 0.000 1.040 18 H CA -0.608 55.482 56.048 0.069 0.000 1.231 18 H CB 1.189 30.941 29.762 -0.017 0.000 1.396 18 H HN 0.507 nan 8.280 nan 0.000 0.467 19 T N 4.975 119.712 114.554 0.305 0.000 2.902 19 T HA 0.058 4.431 4.350 0.038 0.000 0.301 19 T C 0.559 175.308 174.700 0.082 0.000 1.012 19 T CA -0.138 62.093 62.100 0.218 0.000 1.151 19 T CB 0.495 69.489 68.868 0.211 0.000 0.946 19 T HN 0.444 nan 8.240 nan 0.000 0.542 20 Q N 2.341 122.135 119.800 -0.011 0.000 2.331 20 Q HA 0.433 4.796 4.340 0.038 0.000 0.272 20 Q C -0.919 175.109 176.000 0.047 0.000 1.062 20 Q CA -0.579 55.269 55.803 0.075 0.000 0.806 20 Q CB 2.680 31.530 28.738 0.187 0.000 1.312 20 Q HN 0.589 nan 8.270 nan 0.000 0.431 21 L N 2.534 123.791 121.223 0.055 0.000 2.265 21 L HA 0.505 4.868 4.340 0.038 0.000 0.289 21 L C 0.208 177.080 176.870 0.003 0.000 1.033 21 L CA -1.050 53.796 54.840 0.011 0.000 0.814 21 L CB 1.321 43.380 42.059 -0.001 0.000 1.203 21 L HN 0.374 nan 8.230 nan 0.000 0.423 22 V N -0.691 119.203 119.914 -0.034 0.000 2.612 22 V HA 0.461 4.604 4.120 0.038 0.000 0.301 22 V C -0.312 175.685 176.094 -0.162 0.000 1.046 22 V CA -0.830 61.386 62.300 -0.140 0.000 0.946 22 V CB 2.113 33.812 31.823 -0.207 0.000 1.003 22 V HN 0.588 nan 8.190 nan 0.000 0.459 23 D N 3.525 123.797 120.400 -0.213 0.000 2.316 23 D HA 0.331 4.993 4.640 0.038 0.000 0.245 23 D C 0.866 177.031 176.300 -0.224 0.000 1.171 23 D CA -0.197 53.694 54.000 -0.182 0.000 0.856 23 D CB 1.563 42.262 40.800 -0.168 0.000 1.090 23 D HN 0.673 nan 8.370 nan 0.000 0.476 24 M N 1.839 121.328 119.600 -0.185 0.000 2.632 24 M HA -0.117 4.386 4.480 0.038 0.000 0.256 24 M C 1.701 177.883 176.300 -0.197 0.000 1.080 24 M CA 0.495 55.672 55.300 -0.205 0.000 1.084 24 M CB 0.002 32.505 32.600 -0.163 0.000 1.439 24 M HN 0.300 nan 8.290 nan 0.000 0.509 25 S N 0.264 115.863 115.700 -0.168 0.000 2.631 25 S HA 0.192 4.684 4.470 0.038 0.000 0.217 25 S C 0.512 175.020 174.600 -0.153 0.000 0.958 25 S CA -0.477 57.637 58.200 -0.143 0.000 0.920 25 S CB -0.288 62.845 63.200 -0.112 0.000 0.776 25 S HN 0.505 nan 8.310 nan 0.000 0.517 26 M N -0.373 119.106 119.600 -0.202 0.000 2.622 26 M HA 0.533 5.036 4.480 0.038 0.000 0.276 26 M C -0.500 175.628 176.300 -0.287 0.000 1.265 26 M CA -0.921 54.255 55.300 -0.206 0.000 0.850 26 M CB 1.229 33.715 32.600 -0.189 0.000 1.720 26 M HN 0.031 nan 8.290 nan 0.000 0.465 27 T N -1.892 112.519 114.554 -0.240 0.000 2.788 27 T HA 0.334 4.707 4.350 0.038 0.000 0.287 27 T C 0.601 175.084 174.700 -0.362 0.000 1.007 27 T CA -0.031 61.911 62.100 -0.263 0.000 1.005 27 T CB 0.509 69.312 68.868 -0.107 0.000 1.012 27 T HN 0.622 nan 8.240 nan 0.000 0.530 28 Y N 0.787 120.974 120.300 -0.189 0.000 2.224 28 Y HA 0.066 4.638 4.550 0.035 0.000 0.289 28 Y C 2.881 178.658 175.900 -0.204 0.000 1.146 28 Y CA 1.403 59.342 58.100 -0.268 0.000 1.182 28 Y CB -0.838 37.536 38.460 -0.143 0.000 0.983 28 Y HN 0.881 nan 8.280 nan 0.000 0.524 29 G N -0.367 108.448 108.800 0.024 0.000 2.440 29 G HA2 -0.269 3.714 3.960 0.038 0.000 0.218 29 G HA3 -0.269 3.714 3.960 0.038 0.000 0.218 29 G C 1.393 176.267 174.900 -0.044 0.000 1.154 29 G CA 0.916 46.017 45.100 0.002 0.000 0.767 29 G HN 0.413 nan 8.290 nan 0.000 0.552 30 Q N -0.395 119.344 119.800 -0.102 0.000 2.291 30 Q HA -0.062 4.300 4.340 0.038 0.000 0.205 30 Q C 2.512 178.422 176.000 -0.149 0.000 0.970 30 Q CA 1.197 56.932 55.803 -0.114 0.000 0.876 30 Q CB 0.000 28.658 28.738 -0.134 0.000 0.935 30 Q HN 0.636 nan 8.270 nan 0.000 0.455 31 Q N -1.673 117.970 119.800 -0.260 0.000 2.423 31 Q HA 0.093 4.456 4.340 0.038 0.000 0.231 31 Q C 0.575 176.464 176.000 -0.185 0.000 0.894 31 Q CA 0.384 55.969 55.803 -0.363 0.000 0.938 31 Q CB 0.652 28.948 28.738 -0.737 0.000 1.079 31 Q HN 0.264 nan 8.270 nan 0.000 0.552 32 F N -0.432 119.516 119.950 -0.003 0.000 2.789 32 F HA 0.432 4.980 4.527 0.035 0.000 0.320 32 F C 1.134 176.939 175.800 0.009 0.000 1.079 32 F CA 0.364 58.368 58.000 0.007 0.000 1.205 32 F CB 0.610 39.622 39.000 0.021 0.000 1.046 32 F HN 0.087 nan 8.300 nan 0.000 0.586 33 G N 0.657 109.557 108.800 0.167 0.000 2.660 33 G HA2 -0.173 3.810 3.960 0.038 0.000 0.215 33 G HA3 -0.173 3.810 3.960 0.038 0.000 0.215 33 G C -2.806 172.143 174.900 0.081 0.000 1.345 33 G CA -1.337 43.820 45.100 0.096 0.000 0.877 33 G HN -0.069 nan 8.290 nan 0.000 0.549 34 P HA 0.255 nan 4.420 nan 0.000 0.255 34 P C 0.016 177.251 177.300 -0.108 0.000 1.161 34 P CA 0.975 64.031 63.100 -0.074 0.000 0.768 34 P CB 0.319 32.021 31.700 0.004 0.000 0.746 35 T N 3.640 118.032 114.554 -0.270 0.000 2.887 35 T HA 0.583 4.956 4.350 0.038 0.000 0.288 35 T C -0.836 173.615 174.700 -0.415 0.000 1.021 35 T CA -0.284 61.722 62.100 -0.156 0.000 1.000 35 T CB 0.848 69.727 68.868 0.018 0.000 1.034 35 T HN 0.100 nan 8.240 nan 0.000 0.467 36 Y N 0.962 121.333 120.300 0.118 0.000 2.545 36 Y HA 0.727 5.298 4.550 0.036 0.000 0.348 36 Y C -0.773 175.152 175.900 0.043 0.000 1.002 36 Y CA -1.345 56.780 58.100 0.043 0.000 1.039 36 Y CB 1.764 40.204 38.460 -0.032 0.000 1.271 36 Y HN 0.425 nan 8.280 nan 0.000 0.467 37 L N 3.693 124.957 121.223 0.068 0.000 2.415 37 L HA 0.509 4.872 4.340 0.038 0.000 0.268 37 L C -0.623 176.155 176.870 -0.153 0.000 0.984 37 L CA -0.484 54.257 54.840 -0.164 0.000 0.853 37 L CB 0.799 42.675 42.059 -0.306 0.000 1.215 37 L HN 0.781 nan 8.230 nan 0.000 0.419 38 D N 4.398 124.688 120.400 -0.182 0.000 2.772 38 D HA -0.210 4.453 4.640 0.038 0.000 0.233 38 D C 1.102 177.242 176.300 -0.267 0.000 1.143 38 D CA 1.415 55.284 54.000 -0.219 0.000 0.700 38 D CB -0.922 39.777 40.800 -0.168 0.000 1.076 38 D HN 1.252 nan 8.370 nan 0.000 0.430 39 G N -0.966 107.638 108.800 -0.327 0.000 2.234 39 G HA2 -0.225 3.758 3.960 0.038 0.000 0.260 39 G HA3 -0.225 3.758 3.960 0.038 0.000 0.260 39 G C 0.481 175.283 174.900 -0.164 0.000 0.987 39 G CA 0.726 45.596 45.100 -0.384 0.000 0.625 39 G HN 1.237 nan 8.290 nan 0.000 0.532 40 A N 0.514 123.290 122.820 -0.072 0.000 2.362 40 A HA 0.524 4.867 4.320 0.038 0.000 0.276 40 A C 0.244 177.887 177.584 0.098 0.000 1.153 40 A CA 0.284 52.313 52.037 -0.014 0.000 0.813 40 A CB 0.479 19.447 19.000 -0.052 0.000 1.081 40 A HN 0.350 nan 8.150 nan 0.000 0.507 41 D N 2.456 122.911 120.400 0.092 0.000 2.371 41 D HA 0.195 4.857 4.640 0.038 0.000 0.256 41 D C 0.681 176.930 176.300 -0.084 0.000 1.193 41 D CA 0.284 54.240 54.000 -0.073 0.000 0.881 41 D CB 1.025 41.788 40.800 -0.062 0.000 1.143 41 D HN 0.457 nan 8.370 nan 0.000 0.473 42 V N 1.224 121.060 119.914 -0.130 0.000 3.070 42 V HA 0.137 4.280 4.120 0.038 0.000 0.345 42 V C 1.544 177.660 176.094 0.036 0.000 1.403 42 V CA -0.290 62.000 62.300 -0.017 0.000 1.155 42 V CB -0.017 31.789 31.823 -0.028 0.000 1.140 42 V HN 0.400 nan 8.190 nan 0.000 0.505 43 T N 0.884 115.399 114.554 -0.065 0.000 2.720 43 T HA -0.161 4.211 4.350 0.038 0.000 0.268 43 T C 1.687 176.415 174.700 0.045 0.000 1.037 43 T CA 2.265 64.355 62.100 -0.018 0.000 1.144 43 T CB -0.165 68.647 68.868 -0.094 0.000 0.864 43 T HN 0.409 nan 8.240 nan 0.000 0.444 44 K N 0.890 121.311 120.400 0.034 0.000 2.459 44 K HA 0.257 4.600 4.320 0.038 0.000 0.193 44 K C 0.898 177.534 176.600 0.061 0.000 1.030 44 K CA -0.044 56.263 56.287 0.034 0.000 1.026 44 K CB -0.311 32.200 32.500 0.019 0.000 0.809 44 K HN 0.631 nan 8.250 nan 0.000 0.504 45 I N -2.880 117.769 120.570 0.132 0.000 2.918 45 I HA 0.316 4.509 4.170 0.038 0.000 0.316 45 I C -0.309 175.875 176.117 0.112 0.000 1.001 45 I CA -1.056 60.342 61.300 0.163 0.000 1.142 45 I CB 1.297 39.455 38.000 0.263 0.000 1.356 45 I HN -0.264 nan 8.210 nan 0.000 0.524 46 K N 1.929 122.360 120.400 0.052 0.000 2.139 46 K HA 0.526 4.869 4.320 0.038 0.000 0.243 46 K C -2.504 174.049 176.600 -0.079 0.000 0.983 46 K CA -1.586 54.606 56.287 -0.158 0.000 0.890 46 K CB 1.068 33.460 32.500 -0.180 0.000 1.090 46 K HN 0.381 nan 8.250 nan 0.000 0.445 47 P HA 0.043 nan 4.420 nan 0.000 0.269 47 P C -1.189 176.044 177.300 -0.112 0.000 1.215 47 P CA 0.173 63.274 63.100 0.002 0.000 0.780 47 P CB 0.460 32.048 31.700 -0.186 0.000 0.898 48 H N -1.009 117.978 119.070 -0.138 0.000 2.747 48 H HA 0.214 4.792 4.556 0.036 0.000 0.371 48 H C 0.988 176.188 175.328 -0.213 0.000 1.161 48 H CA -0.750 55.099 56.048 -0.330 0.000 1.167 48 H CB 1.075 30.469 29.762 -0.614 0.000 1.732 48 H HN -0.056 nan 8.280 nan 0.000 0.544 49 V N 1.145 121.051 119.914 -0.012 0.000 2.594 49 V HA -0.250 3.893 4.120 0.038 0.000 0.253 49 V C 1.020 177.150 176.094 0.059 0.000 1.069 49 V CA 1.925 64.240 62.300 0.025 0.000 1.082 49 V CB -0.609 31.222 31.823 0.013 0.000 0.680 49 V HN 0.708 nan 8.190 nan 0.000 0.469 50 N N -0.025 118.689 118.700 0.024 0.000 2.453 50 N HA -0.130 4.633 4.740 0.038 0.000 0.183 50 N C 1.532 177.174 175.510 0.221 0.000 1.041 50 N CA 1.134 54.226 53.050 0.070 0.000 0.900 50 N CB -0.552 37.947 38.487 0.018 0.000 0.961 50 N HN 0.683 nan 8.380 nan 0.000 0.443 51 H N -0.656 118.544 119.070 0.215 0.000 2.548 51 H HA 0.095 4.669 4.556 0.031 0.000 0.268 51 H C 0.197 175.675 175.328 0.251 0.000 0.975 51 H CA -0.403 55.820 56.048 0.292 0.000 1.195 51 H CB 0.241 30.296 29.762 0.489 0.000 1.397 51 H HN 0.180 nan 8.280 nan 0.000 0.572 52 E N 0.596 120.962 120.200 0.277 0.000 2.652 52 E HA -0.043 4.330 4.350 0.038 0.000 0.255 52 E C 1.172 177.874 176.600 0.170 0.000 0.952 52 E CA 1.058 57.563 56.400 0.175 0.000 0.947 52 E CB -0.040 29.728 29.700 0.112 0.000 0.912 52 E HN 0.522 nan 8.360 nan 0.000 0.489 53 G N 3.696 112.573 108.800 0.129 0.000 2.184 53 G HA2 -0.347 3.636 3.960 0.038 0.000 0.264 53 G HA3 -0.347 3.636 3.960 0.038 0.000 0.264 53 G C 0.190 175.302 174.900 0.353 0.000 0.975 53 G CA 0.532 45.777 45.100 0.243 0.000 0.642 53 G HN 0.532 nan 8.290 nan 0.000 0.536 54 K N 0.601 121.159 120.400 0.263 0.000 2.126 54 K HA 0.513 4.856 4.320 0.038 0.000 0.257 54 K C 0.063 176.777 176.600 0.190 0.000 1.007 54 K CA 0.065 56.434 56.287 0.135 0.000 0.928 54 K CB 0.636 33.081 32.500 -0.093 0.000 1.013 54 K HN 0.101 nan 8.250 nan 0.000 0.473 55 T N 2.438 116.991 114.554 -0.002 0.000 2.795 55 T HA 0.418 4.791 4.350 0.038 0.000 0.282 55 T C -0.697 173.898 174.700 -0.175 0.000 0.980 55 T CA -0.409 61.734 62.100 0.072 0.000 1.012 55 T CB 0.152 69.046 68.868 0.043 0.000 0.936 55 T HN 0.223 nan 8.240 nan 0.000 0.457 56 F N 1.617 121.584 119.950 0.028 0.000 2.508 56 F HA 0.604 5.154 4.527 0.039 0.000 0.325 56 F C -0.194 175.623 175.800 0.027 0.000 1.090 56 F CA -1.267 56.748 58.000 0.025 0.000 0.945 56 F CB 1.301 40.252 39.000 -0.082 0.000 1.156 56 F HN 0.425 nan 8.300 nan 0.000 0.463 57 F N 2.278 122.328 119.950 0.167 0.000 2.394 57 F HA 0.615 5.162 4.527 0.034 0.000 0.340 57 F C 0.274 176.197 175.800 0.204 0.000 1.105 57 F CA -0.693 57.397 58.000 0.150 0.000 1.124 57 F CB 1.293 40.351 39.000 0.097 0.000 1.145 57 F HN 0.229 nan 8.300 nan 0.000 0.505 58 V N 1.424 121.476 119.914 0.229 0.000 3.156 58 V HA 0.658 4.801 4.120 0.038 0.000 0.311 58 V C -0.792 175.424 176.094 0.204 0.000 1.208 58 V CA -1.303 61.107 62.300 0.183 0.000 1.063 58 V CB 1.799 33.627 31.823 0.008 0.000 1.098 58 V HN 0.548 nan 8.190 nan 0.000 0.452 59 L N 0.206 121.530 121.223 0.168 0.000 2.375 59 L HA 0.550 4.913 4.340 0.038 0.000 0.268 59 L C -2.381 174.552 176.870 0.105 0.000 1.058 59 L CA -1.818 53.117 54.840 0.157 0.000 0.803 59 L CB 1.452 43.602 42.059 0.151 0.000 1.212 59 L HN 0.431 nan 8.230 nan 0.000 0.451 60 P HA 0.013 nan 4.420 nan 0.000 0.259 60 P C 0.317 177.654 177.300 0.062 0.000 1.635 60 P CA 0.110 63.262 63.100 0.086 0.000 1.199 60 P CB 0.137 31.909 31.700 0.119 0.000 1.850 61 S N 0.606 116.330 115.700 0.039 0.000 2.528 61 S HA 0.035 4.528 4.470 0.038 0.000 0.219 61 S C 0.567 175.178 174.600 0.019 0.000 0.985 61 S CA 0.019 58.239 58.200 0.034 0.000 0.914 61 S CB -0.505 62.717 63.200 0.038 0.000 0.776 61 S HN 0.410 nan 8.310 nan 0.000 0.526 62 D N -0.666 119.737 120.400 0.005 0.000 2.592 62 D HA 0.339 5.002 4.640 0.038 0.000 0.263 62 D C -0.098 176.205 176.300 0.006 0.000 1.132 62 D CA -0.792 53.208 54.000 -0.001 0.000 0.996 62 D CB 0.316 41.104 40.800 -0.019 0.000 1.442 62 D HN -0.235 nan 8.370 nan 0.000 0.486 63 D N -0.212 120.193 120.400 0.008 0.000 2.133 63 D HA -0.157 4.506 4.640 0.038 0.000 0.195 63 D C 1.592 177.907 176.300 0.025 0.000 0.997 63 D CA 1.853 55.863 54.000 0.016 0.000 0.840 63 D CB -0.291 40.516 40.800 0.012 0.000 0.947 63 D HN 0.511 nan 8.370 nan 0.000 0.452 64 T N 1.704 116.265 114.554 0.011 0.000 2.708 64 T HA -0.089 4.284 4.350 0.038 0.000 0.266 64 T C 2.302 177.021 174.700 0.031 0.000 1.037 64 T CA 0.607 62.719 62.100 0.021 0.000 1.146 64 T CB -0.312 68.552 68.868 -0.006 0.000 0.865 64 T HN 0.135 nan 8.240 nan 0.000 0.435 65 L N 0.403 121.620 121.223 -0.010 0.000 2.083 65 L HA -0.078 4.285 4.340 0.038 0.000 0.209 65 L C 2.910 179.835 176.870 0.090 0.000 1.083 65 L CA 1.353 56.202 54.840 0.016 0.000 0.752 65 L CB -0.565 41.478 42.059 -0.026 0.000 0.899 65 L HN 0.197 nan 8.230 nan 0.000 0.433 66 R N -0.552 119.999 120.500 0.085 0.000 2.073 66 R HA -0.151 4.212 4.340 0.038 0.000 0.234 66 R C 2.606 179.010 176.300 0.174 0.000 1.134 66 R CA 1.602 57.774 56.100 0.121 0.000 0.952 66 R CB -0.553 29.792 30.300 0.074 0.000 0.850 66 R HN 0.235 nan 8.270 nan 0.000 0.433 67 S N 0.832 116.616 115.700 0.140 0.000 2.368 67 S HA -0.161 4.332 4.470 0.038 0.000 0.225 67 S C 1.757 176.492 174.600 0.225 0.000 1.030 67 S CA 1.295 59.603 58.200 0.181 0.000 0.999 67 S CB 0.005 63.277 63.200 0.119 0.000 0.844 67 S HN 0.314 nan 8.310 nan 0.000 0.459 68 E N 0.833 121.133 120.200 0.168 0.000 2.051 68 E HA -0.086 4.287 4.350 0.038 0.000 0.192 68 E C 2.458 179.169 176.600 0.186 0.000 0.991 68 E CA 1.068 57.554 56.400 0.145 0.000 0.799 68 E CB -0.356 29.408 29.700 0.108 0.000 0.748 68 E HN 0.628 nan 8.360 nan 0.000 0.449 69 A N 1.126 124.096 122.820 0.250 0.000 1.902 69 A HA -0.199 4.144 4.320 0.038 0.000 0.217 69 A C 1.999 179.822 177.584 0.399 0.000 1.181 69 A CA 1.208 53.481 52.037 0.394 0.000 0.623 69 A CB -0.721 18.509 19.000 0.384 0.000 0.818 69 A HN 0.329 nan 8.150 nan 0.000 0.443 70 F N 0.914 120.991 119.950 0.212 0.000 2.102 70 F HA -0.125 4.425 4.527 0.038 0.000 0.298 70 F C 2.197 178.143 175.800 0.243 0.000 1.105 70 F CA 2.022 60.136 58.000 0.191 0.000 1.239 70 F CB -0.121 38.955 39.000 0.126 0.000 0.991 70 F HN 0.194 nan 8.300 nan 0.000 0.474 71 E N -0.660 119.616 120.200 0.126 0.000 2.153 71 E HA -0.250 4.123 4.350 0.038 0.000 0.194 71 E C 1.987 178.587 176.600 0.000 0.000 0.988 71 E CA 1.311 57.754 56.400 0.073 0.000 0.811 71 E CB -0.827 28.962 29.700 0.149 0.000 0.746 71 E HN 0.581 nan 8.360 nan 0.000 0.466 72 Y N -0.455 119.718 120.300 -0.212 0.000 2.231 72 Y HA -0.149 4.425 4.550 0.040 0.000 0.294 72 Y C 1.681 177.201 175.900 -0.634 0.000 1.120 72 Y CA 1.340 59.167 58.100 -0.454 0.000 1.141 72 Y CB -0.230 37.879 38.460 -0.584 0.000 1.022 72 Y HN 0.000 nan 8.280 nan 0.000 0.523 73 Y N -2.082 118.087 120.300 -0.218 0.000 2.509 73 Y HA 0.133 4.705 4.550 0.037 0.000 0.270 73 Y C 0.555 176.231 175.900 -0.374 0.000 1.103 73 Y CA 0.901 58.772 58.100 -0.382 0.000 1.278 73 Y CB -0.237 37.946 38.460 -0.461 0.000 1.087 73 Y HN 0.168 nan 8.280 nan 0.000 0.542 74 H N 0.417 119.282 119.070 -0.342 0.000 2.886 74 H HA -0.136 4.444 4.556 0.039 0.000 0.294 74 H C -0.221 175.030 175.328 -0.129 0.000 1.246 74 H CA 0.297 56.065 56.048 -0.467 0.000 1.142 74 H CB -1.550 28.069 29.762 -0.238 0.000 1.358 74 H HN 0.372 nan 8.280 nan 0.000 0.406 75 T N -2.442 112.138 114.554 0.043 0.000 2.896 75 T HA 0.635 5.008 4.350 0.038 0.000 0.297 75 T C 0.571 175.415 174.700 0.241 0.000 1.108 75 T CA -1.095 61.070 62.100 0.109 0.000 1.004 75 T CB 2.216 70.958 68.868 -0.210 0.000 1.159 75 T HN 0.139 nan 8.240 nan 0.000 0.499 76 L N 0.098 121.449 121.223 0.214 0.000 2.858 76 L HA 0.345 4.708 4.340 0.038 0.000 0.251 76 L C 0.691 177.637 176.870 0.127 0.000 1.149 76 L CA -0.382 54.567 54.840 0.181 0.000 0.955 76 L CB 0.352 42.491 42.059 0.132 0.000 1.289 76 L HN 0.724 nan 8.230 nan 0.000 0.542 77 D N 1.760 122.233 120.400 0.121 0.000 2.389 77 D HA -0.074 4.589 4.640 0.038 0.000 0.263 77 D C 0.985 177.370 176.300 0.141 0.000 1.255 77 D CA 0.528 54.607 54.000 0.131 0.000 0.914 77 D CB 1.001 41.904 40.800 0.171 0.000 1.116 77 D HN 0.258 nan 8.370 nan 0.000 0.502 78 E N 1.326 121.592 120.200 0.110 0.000 2.209 78 E HA -0.174 4.199 4.350 0.038 0.000 0.196 78 E C 1.561 178.222 176.600 0.102 0.000 0.993 78 E CA 1.036 57.497 56.400 0.102 0.000 0.819 78 E CB 0.172 29.919 29.700 0.077 0.000 0.745 78 E HN 0.484 nan 8.360 nan 0.000 0.477 79 S N -0.542 115.213 115.700 0.092 0.000 2.575 79 S HA 0.007 4.500 4.470 0.038 0.000 0.215 79 S C 1.437 176.048 174.600 0.018 0.000 0.966 79 S CA -0.454 57.778 58.200 0.053 0.000 0.911 79 S CB -0.184 63.034 63.200 0.031 0.000 0.780 79 S HN 0.235 nan 8.310 nan 0.000 0.514 80 F N 2.300 122.200 119.950 -0.082 0.000 2.046 80 F HA -0.050 4.499 4.527 0.037 0.000 0.297 80 F C 2.049 177.722 175.800 -0.212 0.000 1.123 80 F CA 1.460 59.351 58.000 -0.181 0.000 1.199 80 F CB -0.345 38.513 39.000 -0.237 0.000 0.972 80 F HN 0.199 nan 8.300 nan 0.000 0.474 81 L N 0.503 121.707 121.223 -0.030 0.000 2.043 81 L HA -0.193 4.170 4.340 0.038 0.000 0.212 81 L C 2.615 179.351 176.870 -0.224 0.000 1.075 81 L CA 2.155 56.946 54.840 -0.082 0.000 0.752 81 L CB -2.178 39.939 42.059 0.097 0.000 0.891 81 L HN 0.413 nan 8.230 nan 0.000 0.432 82 G N -0.852 107.856 108.800 -0.153 0.000 2.421 82 G HA2 -0.251 3.732 3.960 0.038 0.000 0.216 82 G HA3 -0.251 3.732 3.960 0.038 0.000 0.216 82 G C 1.749 176.478 174.900 -0.286 0.000 1.171 82 G CA 0.371 45.362 45.100 -0.181 0.000 0.775 82 G HN 0.328 nan 8.290 nan 0.000 0.543 83 R N -1.079 119.258 120.500 -0.271 0.000 2.148 83 R HA -0.062 4.301 4.340 0.038 0.000 0.227 83 R C 2.268 178.355 176.300 -0.355 0.000 1.103 83 R CA 1.090 57.022 56.100 -0.279 0.000 0.983 83 R CB -0.441 29.703 30.300 -0.260 0.000 0.874 83 R HN 0.494 nan 8.270 nan 0.000 0.451 84 Y N 1.296 121.192 120.300 -0.673 0.000 2.133 84 Y HA -0.151 4.422 4.550 0.039 0.000 0.287 84 Y C 2.135 177.692 175.900 -0.573 0.000 1.134 84 Y CA 1.296 58.977 58.100 -0.698 0.000 1.133 84 Y CB -0.219 37.707 38.460 -0.890 0.000 0.987 84 Y HN -0.137 nan 8.280 nan 0.000 0.502 85 M N -0.513 118.569 119.600 -0.863 0.000 2.117 85 M HA -0.194 4.309 4.480 0.038 0.000 0.262 85 M C 2.577 178.451 176.300 -0.710 0.000 1.065 85 M CA 1.845 56.529 55.300 -1.027 0.000 1.114 85 M CB -1.600 30.149 32.600 -1.418 0.000 1.361 85 M HN 0.381 nan 8.290 nan 0.000 0.408 86 S N 0.320 115.697 115.700 -0.538 0.000 2.359 86 S HA -0.118 4.375 4.470 0.038 0.000 0.224 86 S C 1.988 176.390 174.600 -0.330 0.000 1.035 86 S CA 1.690 59.685 58.200 -0.342 0.000 1.018 86 S CB -0.126 62.955 63.200 -0.199 0.000 0.876 86 S HN 0.505 nan 8.310 nan 0.000 0.448 87 A N 0.964 123.612 122.820 -0.286 0.000 1.929 87 A HA 0.087 4.429 4.320 0.038 0.000 0.216 87 A C 2.116 179.504 177.584 -0.326 0.000 1.176 87 A CA 1.437 53.349 52.037 -0.208 0.000 0.628 87 A CB -0.747 18.149 19.000 -0.174 0.000 0.816 87 A HN 0.586 nan 8.150 nan 0.000 0.444 88 L N 0.497 121.464 121.223 -0.426 0.000 2.141 88 L HA -0.104 4.259 4.340 0.038 0.000 0.209 88 L C 1.776 178.385 176.870 -0.434 0.000 1.094 88 L CA 2.346 56.917 54.840 -0.448 0.000 0.763 88 L CB -0.834 40.851 42.059 -0.624 0.000 0.908 88 L HN 0.438 nan 8.230 nan 0.000 0.437 89 N N -1.463 116.945 118.700 -0.487 0.000 2.348 89 N HA -0.210 4.553 4.740 0.038 0.000 0.185 89 N C 1.702 176.914 175.510 -0.497 0.000 1.019 89 N CA 1.490 54.252 53.050 -0.480 0.000 0.880 89 N CB -0.022 38.149 38.487 -0.527 0.000 0.965 89 N HN 0.552 nan 8.380 nan 0.000 0.437 90 H N -1.646 117.231 119.070 -0.323 0.000 2.379 90 H HA 0.098 4.678 4.556 0.039 0.000 0.308 90 H C 2.008 176.923 175.328 -0.689 0.000 1.047 90 H CA 1.770 57.589 56.048 -0.381 0.000 1.371 90 H CB -0.870 28.690 29.762 -0.336 0.000 1.449 90 H HN 0.377 nan 8.280 nan 0.000 0.564 91 T N 0.798 114.882 114.554 -0.784 0.000 2.849 91 T HA -0.166 4.207 4.350 0.038 0.000 0.270 91 T C 1.766 176.229 174.700 -0.395 0.000 1.066 91 T CA 1.503 62.952 62.100 -1.084 0.000 1.130 91 T CB -0.226 68.195 68.868 -0.745 0.000 0.864 91 T HN 0.512 nan 8.240 nan 0.000 0.481 92 K N 1.191 121.436 120.400 -0.258 0.000 2.362 92 K HA 0.001 4.344 4.320 0.038 0.000 0.200 92 K C 1.920 178.507 176.600 -0.022 0.000 1.046 92 K CA 0.880 57.117 56.287 -0.084 0.000 0.952 92 K CB -0.127 32.298 32.500 -0.126 0.000 0.753 92 K HN 0.295 nan 8.250 nan 0.000 0.466 93 K N -0.254 120.101 120.400 -0.075 0.000 2.393 93 K HA 0.066 4.409 4.320 0.038 0.000 0.193 93 K C -0.213 176.468 176.600 0.135 0.000 1.026 93 K CA -0.281 56.021 56.287 0.025 0.000 1.064 93 K CB 0.191 32.710 32.500 0.032 0.000 0.833 93 K HN 0.070 nan 8.250 nan 0.000 0.521 94 W N 2.272 123.495 121.300 -0.128 0.000 2.129 94 W HA 0.177 4.861 4.660 0.040 0.000 0.349 94 W C 0.510 176.708 176.519 -0.534 0.000 1.279 94 W CA -0.838 56.290 57.345 -0.362 0.000 1.306 94 W CB 0.286 29.433 29.460 -0.522 0.000 1.140 94 W HN -0.300 nan 8.180 nan 0.000 0.613 95 K N 1.914 122.078 120.400 -0.394 0.000 2.206 95 K HA 0.370 4.713 4.320 0.038 0.000 0.264 95 K C -1.127 175.114 176.600 -0.598 0.000 0.967 95 K CA -0.870 55.206 56.287 -0.352 0.000 0.844 95 K CB 0.840 33.236 32.500 -0.173 0.000 1.099 95 K HN 0.164 nan 8.250 nan 0.000 0.441 96 F N 4.331 124.311 119.950 0.049 0.000 2.453 96 F HA 0.241 4.791 4.527 0.037 0.000 0.358 96 F C -1.702 174.100 175.800 0.004 0.000 1.129 96 F CA -1.967 56.052 58.000 0.032 0.000 1.200 96 F CB 0.934 39.963 39.000 0.048 0.000 1.431 96 F HN 0.245 nan 8.300 nan 0.000 0.503 97 P HA 0.153 nan 4.420 nan 0.000 0.276 97 P C -0.820 176.512 177.300 0.055 0.000 1.252 97 P CA -0.484 62.645 63.100 0.049 0.000 0.802 97 P CB 1.192 32.890 31.700 -0.005 0.000 1.035 98 Q N 0.486 120.305 119.800 0.032 0.000 2.274 98 Q HA 0.433 4.796 4.340 0.038 0.000 0.256 98 Q C -0.669 175.344 176.000 0.023 0.000 0.927 98 Q CA -0.537 55.280 55.803 0.024 0.000 0.939 98 Q CB 1.591 30.335 28.738 0.010 0.000 1.201 98 Q HN 0.214 nan 8.270 nan 0.000 0.426 99 V N 0.552 120.488 119.914 0.036 0.000 2.525 99 V HA 0.467 4.610 4.120 0.038 0.000 0.299 99 V C 0.825 176.974 176.094 0.093 0.000 1.034 99 V CA -0.197 62.130 62.300 0.045 0.000 0.863 99 V CB 1.599 33.451 31.823 0.047 0.000 0.999 99 V HN 0.987 nan 8.190 nan 0.000 0.423 100 G N 3.316 112.183 108.800 0.112 0.000 2.203 100 G HA2 0.021 4.004 3.960 0.038 0.000 0.263 100 G HA3 0.021 4.004 3.960 0.038 0.000 0.263 100 G C 1.217 176.223 174.900 0.177 0.000 1.012 100 G CA 0.900 46.167 45.100 0.279 0.000 0.749 100 G HN 2.425 nan 8.290 nan 0.000 0.512 101 G N -2.155 106.698 108.800 0.089 0.000 2.179 101 G HA2 -0.191 3.792 3.960 0.038 0.000 0.260 101 G HA3 -0.191 3.792 3.960 0.038 0.000 0.260 101 G C 0.305 175.210 174.900 0.008 0.000 0.977 101 G CA 0.743 45.866 45.100 0.038 0.000 0.641 101 G HN 1.395 nan 8.290 nan 0.000 0.533 102 L N 0.671 121.907 121.223 0.022 0.000 2.330 102 L HA 0.609 4.972 4.340 0.038 0.000 0.271 102 L C 0.497 177.365 176.870 -0.002 0.000 1.013 102 L CA -1.015 53.820 54.840 -0.009 0.000 0.816 102 L CB 1.938 43.992 42.059 -0.008 0.000 1.287 102 L HN 0.031 nan 8.230 nan 0.000 0.435 103 T N 0.909 115.450 114.554 -0.022 0.000 2.779 103 T HA 0.247 4.620 4.350 0.038 0.000 0.296 103 T C 0.066 174.800 174.700 0.057 0.000 0.938 103 T CA 0.009 62.119 62.100 0.017 0.000 1.119 103 T CB 1.059 69.913 68.868 -0.024 0.000 0.891 103 T HN 0.590 nan 8.240 nan 0.000 0.526 104 S N 2.446 118.205 115.700 0.098 0.000 2.798 104 S HA 0.818 5.311 4.470 0.038 0.000 0.312 104 S C -1.026 173.668 174.600 0.155 0.000 1.122 104 S CA -0.919 57.337 58.200 0.093 0.000 0.949 104 S CB 0.691 63.922 63.200 0.053 0.000 1.235 104 S HN 0.581 nan 8.310 nan 0.000 0.552 105 I N 1.819 122.424 120.570 0.057 0.000 2.499 105 I HA 0.404 4.597 4.170 0.038 0.000 0.288 105 I C -0.416 175.588 176.117 -0.188 0.000 1.048 105 I CA -0.842 60.408 61.300 -0.084 0.000 1.062 105 I CB 1.938 39.871 38.000 -0.111 0.000 1.238 105 I HN 0.581 nan 8.210 nan 0.000 0.426 106 K N 5.088 125.326 120.400 -0.270 0.000 2.451 106 K HA 0.002 4.345 4.320 0.038 0.000 0.280 106 K C -0.532 175.909 176.600 -0.265 0.000 1.020 106 K CA -0.178 55.986 56.287 -0.206 0.000 1.008 106 K CB 0.734 33.112 32.500 -0.203 0.000 0.917 106 K HN 0.563 nan 8.250 nan 0.000 0.478 107 W N 3.668 124.823 121.300 -0.242 0.000 2.257 107 W HA 0.239 4.923 4.660 0.039 0.000 0.337 107 W C -0.689 175.646 176.519 -0.307 0.000 1.321 107 W CA 1.020 58.221 57.345 -0.239 0.000 1.267 107 W CB 0.360 29.772 29.460 -0.080 0.000 1.187 107 W HN 0.667 nan 8.180 nan 0.000 0.565 108 A N 5.285 127.193 122.820 -1.521 0.000 2.596 108 A HA 0.249 4.592 4.320 0.038 0.000 0.305 108 A C -0.375 176.368 177.584 -1.402 0.000 1.032 108 A CA -0.220 51.023 52.037 -1.324 0.000 0.776 108 A CB 0.406 18.960 19.000 -0.744 0.000 1.253 108 A HN 0.770 nan 8.150 nan 0.000 0.402 109 D N 1.731 121.524 120.400 -1.011 0.000 2.837 109 D HA -0.174 4.489 4.640 0.038 0.000 0.230 109 D C 0.179 176.245 176.300 -0.389 0.000 1.152 109 D CA 1.605 55.332 54.000 -0.455 0.000 0.736 109 D CB -0.982 39.762 40.800 -0.094 0.000 1.084 109 D HN 0.945 nan 8.370 nan 0.000 0.429 110 N N -0.210 118.117 118.700 -0.621 0.000 2.740 110 N HA -0.195 4.568 4.740 0.038 0.000 0.248 110 N C 0.111 175.618 175.510 -0.005 0.000 1.062 110 N CA 1.400 54.466 53.050 0.026 0.000 0.704 110 N CB -1.174 37.465 38.487 0.253 0.000 0.968 110 N HN 0.721 nan 8.380 nan 0.000 0.547 114 L N 0.629 121.410 121.223 -0.736 0.000 2.179 114 L HA -0.000 4.363 4.340 0.038 0.000 0.208 114 L C 2.607 179.369 176.870 -0.181 0.000 1.096 114 L CA 1.566 56.097 54.840 -0.516 0.000 0.779 114 L CB -0.303 41.464 42.059 -0.487 0.000 0.922 114 L HN 0.470 nan 8.230 nan 0.000 0.443 115 S N -0.882 114.734 115.700 -0.140 0.000 2.383 115 S HA -0.156 4.337 4.470 0.038 0.000 0.227 115 S C 2.240 176.800 174.600 -0.067 0.000 1.026 115 S CA 1.601 59.773 58.200 -0.047 0.000 0.981 115 S CB -0.014 63.174 63.200 -0.020 0.000 0.818 115 S HN 0.342 nan 8.310 nan 0.000 0.472 116 S N 0.466 116.122 115.700 -0.073 0.000 2.368 116 S HA -0.040 4.453 4.470 0.038 0.000 0.224 116 S C 1.844 176.381 174.600 -0.105 0.000 1.029 116 S CA 1.231 59.389 58.200 -0.072 0.000 0.988 116 S CB -0.351 62.820 63.200 -0.049 0.000 0.838 116 S HN 0.411 nan 8.310 nan 0.000 0.462 117 V N 1.902 121.771 119.914 -0.075 0.000 2.295 117 V HA -0.145 3.998 4.120 0.038 0.000 0.246 117 V C 2.274 178.352 176.094 -0.027 0.000 1.049 117 V CA 1.623 63.905 62.300 -0.030 0.000 1.024 117 V CB -0.641 31.181 31.823 -0.001 0.000 0.648 117 V HN 0.395 nan 8.190 nan 0.000 0.447 118 L N -0.267 120.968 121.223 0.020 0.000 2.042 118 L HA -0.168 4.195 4.340 0.038 0.000 0.210 118 L C 2.176 179.026 176.870 -0.032 0.000 1.076 118 L CA 1.922 56.825 54.840 0.104 0.000 0.749 118 L CB -0.618 41.530 42.059 0.148 0.000 0.893 118 L HN 0.217 nan 8.230 nan 0.000 0.432 119 L N -0.823 120.283 121.223 -0.194 0.000 2.056 119 L HA -0.150 4.213 4.340 0.038 0.000 0.207 119 L C 2.683 179.297 176.870 -0.427 0.000 1.078 119 L CA 1.164 55.774 54.840 -0.383 0.000 0.749 119 L CB -0.977 40.625 42.059 -0.762 0.000 0.901 119 L HN 0.365 nan 8.230 nan 0.000 0.433 120 A N 0.347 122.898 122.820 -0.448 0.000 1.877 120 A HA -0.183 4.159 4.320 0.038 0.000 0.216 120 A C 2.263 179.577 177.584 -0.450 0.000 1.186 120 A CA 1.522 53.272 52.037 -0.478 0.000 0.620 120 A CB -0.826 17.797 19.000 -0.628 0.000 0.822 120 A HN 0.343 nan 8.150 nan 0.000 0.443 121 L N -0.760 120.287 121.223 -0.293 0.000 2.013 121 L HA -0.307 4.056 4.340 0.038 0.000 0.212 121 L C 2.809 179.620 176.870 -0.098 0.000 1.073 121 L CA 1.886 56.596 54.840 -0.217 0.000 0.753 121 L CB -0.782 41.231 42.059 -0.076 0.000 0.890 121 L HN 0.505 nan 8.230 nan 0.000 0.432 122 Q N -0.366 119.421 119.800 -0.022 0.000 2.364 122 Q HA -0.218 4.145 4.340 0.038 0.000 0.209 122 Q C 1.581 177.534 176.000 -0.079 0.000 0.977 122 Q CA 1.037 56.834 55.803 -0.010 0.000 0.885 122 Q CB -0.053 28.653 28.738 -0.054 0.000 0.941 122 Q HN 0.627 nan 8.270 nan 0.000 0.464 123 Q N -0.212 119.501 119.800 -0.145 0.000 2.219 123 Q HA 0.224 4.587 4.340 0.038 0.000 0.209 123 Q C -0.359 175.536 176.000 -0.175 0.000 0.854 123 Q CA -0.064 55.652 55.803 -0.144 0.000 0.960 123 Q CB 0.694 29.348 28.738 -0.141 0.000 1.116 123 Q HN 0.243 nan 8.270 nan 0.000 0.500 124 L N 0.496 121.580 121.223 -0.231 0.000 2.334 124 L HA 0.403 4.766 4.340 0.038 0.000 0.273 124 L C -0.015 176.779 176.870 -0.127 0.000 1.013 124 L CA -0.847 53.832 54.840 -0.269 0.000 0.816 124 L CB 1.772 43.437 42.059 -0.657 0.000 1.278 124 L HN 0.009 nan 8.230 nan 0.000 0.431 125 E N 2.315 122.509 120.200 -0.010 0.000 1.865 125 E HA 0.342 4.715 4.350 0.038 0.000 0.269 125 E C -1.431 175.198 176.600 0.048 0.000 1.177 125 E CA -0.202 56.218 56.400 0.033 0.000 0.932 125 E CB 0.966 30.709 29.700 0.073 0.000 1.066 125 E HN 0.375 nan 8.360 nan 0.000 0.405 126 V N 4.599 124.483 119.914 -0.050 0.000 2.841 126 V HA 0.475 4.618 4.120 0.038 0.000 0.310 126 V C -1.411 174.543 176.094 -0.233 0.000 1.090 126 V CA -0.783 61.439 62.300 -0.130 0.000 0.930 126 V CB 2.034 33.695 31.823 -0.271 0.000 1.014 126 V HN 0.646 nan 8.190 nan 0.000 0.425 127 K N 5.086 125.333 120.400 -0.255 0.000 2.378 127 K HA 0.591 4.934 4.320 0.038 0.000 0.252 127 K C -1.843 174.568 176.600 -0.314 0.000 0.931 127 K CA -0.526 55.631 56.287 -0.217 0.000 0.794 127 K CB 1.723 34.190 32.500 -0.055 0.000 1.181 127 K HN 0.475 nan 8.250 nan 0.000 0.425 128 F N 2.149 122.097 119.950 -0.003 0.000 2.377 128 F HA 0.309 4.859 4.527 0.039 0.000 0.328 128 F C 1.417 177.207 175.800 -0.017 0.000 1.094 128 F CA -0.579 57.409 58.000 -0.020 0.000 1.093 128 F CB 1.247 40.224 39.000 -0.038 0.000 1.214 128 F HN 0.601 nan 8.300 nan 0.000 0.518 129 N N 0.934 119.758 118.700 0.206 0.000 2.439 129 N HA 0.095 4.857 4.740 0.038 0.000 0.176 129 N C 0.208 175.720 175.510 0.002 0.000 1.029 129 N CA 0.295 53.428 53.050 0.138 0.000 0.886 129 N CB -0.024 38.579 38.487 0.193 0.000 1.057 129 N HN 0.511 nan 8.380 nan 0.000 0.437 130 A N 2.457 125.186 122.820 -0.151 0.000 2.444 130 A HA 0.272 4.615 4.320 0.038 0.000 0.273 130 A C -1.387 175.891 177.584 -0.510 0.000 1.136 130 A CA -0.964 50.677 52.037 -0.661 0.000 0.799 130 A CB 0.343 18.986 19.000 -0.595 0.000 1.081 130 A HN -0.006 nan 8.150 nan 0.000 0.509 131 P HA -0.261 nan 4.420 nan 0.000 0.217 131 P C 1.775 178.656 177.300 -0.697 0.000 1.151 131 P CA 2.296 65.119 63.100 -0.462 0.000 0.849 131 P CB 0.202 31.688 31.700 -0.357 0.000 0.787 132 A N -0.800 121.275 122.820 -1.241 0.000 1.892 132 A HA -0.216 4.127 4.320 0.038 0.000 0.218 132 A C 2.181 179.524 177.584 -0.402 0.000 1.188 132 A CA 1.808 53.145 52.037 -1.168 0.000 0.631 132 A CB -1.672 16.761 19.000 -0.946 0.000 0.822 132 A HN 0.163 nan 8.150 nan 0.000 0.447 133 L N -1.401 119.618 121.223 -0.340 0.000 2.209 133 L HA -0.143 4.219 4.340 0.038 0.000 0.207 133 L C 2.824 179.645 176.870 -0.082 0.000 1.094 133 L CA 0.955 55.636 54.840 -0.265 0.000 0.790 133 L CB -0.455 41.177 42.059 -0.711 0.000 0.932 133 L HN 0.464 nan 8.230 nan 0.000 0.447 134 Q N 0.089 119.878 119.800 -0.017 0.000 2.050 134 Q HA -0.242 4.121 4.340 0.038 0.000 0.202 134 Q C 2.064 178.131 176.000 0.113 0.000 0.980 134 Q CA 1.770 57.656 55.803 0.139 0.000 0.840 134 Q CB -0.061 28.714 28.738 0.061 0.000 0.898 134 Q HN 0.509 nan 8.270 nan 0.000 0.424 135 E N 0.461 120.677 120.200 0.027 0.000 2.015 135 E HA -0.178 4.195 4.350 0.038 0.000 0.191 135 E C 2.012 178.675 176.600 0.106 0.000 0.991 135 E CA 0.988 57.421 56.400 0.055 0.000 0.802 135 E CB -0.183 29.554 29.700 0.061 0.000 0.759 135 E HN 0.357 nan 8.360 nan 0.000 0.447 136 A N 0.674 123.560 122.820 0.110 0.000 1.908 136 A HA -0.232 4.110 4.320 0.038 0.000 0.218 136 A C 2.081 179.669 177.584 0.007 0.000 1.181 136 A CA 1.507 53.632 52.037 0.146 0.000 0.627 136 A CB -0.780 18.384 19.000 0.273 0.000 0.818 136 A HN 0.396 nan 8.150 nan 0.000 0.445 137 Y N -1.044 119.088 120.300 -0.280 0.000 2.145 137 Y HA -0.259 4.314 4.550 0.038 0.000 0.286 137 Y C 2.180 177.884 175.900 -0.328 0.000 1.145 137 Y CA 1.518 59.183 58.100 -0.725 0.000 1.148 137 Y CB -1.005 37.189 38.460 -0.444 0.000 0.981 137 Y HN 0.473 nan 8.280 nan 0.000 0.507 138 Y N 0.883 120.993 120.300 -0.316 0.000 2.151 138 Y HA -0.276 4.295 4.550 0.036 0.000 0.284 138 Y C 2.463 178.184 175.900 -0.298 0.000 1.166 138 Y CA 2.300 60.207 58.100 -0.321 0.000 1.163 138 Y CB -0.368 38.002 38.460 -0.151 0.000 0.974 138 Y HN 0.033 nan 8.280 nan 0.000 0.511 139 R N -0.251 120.187 120.500 -0.103 0.000 2.115 139 R HA -0.057 4.305 4.340 0.038 0.000 0.226 139 R C 2.516 178.648 176.300 -0.280 0.000 1.100 139 R CA 0.889 56.893 56.100 -0.160 0.000 0.980 139 R CB -0.477 29.812 30.300 -0.018 0.000 0.875 139 R HN 0.440 nan 8.270 nan 0.000 0.445 140 A N 1.095 123.715 122.820 -0.333 0.000 1.930 140 A HA -0.152 4.191 4.320 0.038 0.000 0.217 140 A C 2.006 179.368 177.584 -0.370 0.000 1.175 140 A CA 1.122 52.948 52.037 -0.351 0.000 0.627 140 A CB -0.273 18.517 19.000 -0.351 0.000 0.815 140 A HN 0.166 nan 8.150 nan 0.000 0.443 141 R N -0.577 119.614 120.500 -0.515 0.000 2.193 141 R HA -0.004 4.359 4.340 0.038 0.000 0.229 141 R C 1.883 177.970 176.300 -0.355 0.000 1.110 141 R CA 1.003 56.823 56.100 -0.466 0.000 0.988 141 R CB -0.267 29.666 30.300 -0.612 0.000 0.871 141 R HN 0.491 nan 8.270 nan 0.000 0.458 142 A N -0.844 121.756 122.820 -0.367 0.000 2.275 142 A HA 0.313 4.656 4.320 0.038 0.000 0.212 142 A C 1.335 178.817 177.584 -0.171 0.000 1.201 142 A CA 0.646 52.519 52.037 -0.273 0.000 0.843 142 A CB 0.226 19.043 19.000 -0.305 0.000 0.873 142 A HN 0.387 nan 8.150 nan 0.000 0.492 143 G N -0.508 108.191 108.800 -0.168 0.000 2.184 143 G HA2 -0.200 3.783 3.960 0.038 0.000 0.206 143 G HA3 -0.200 3.783 3.960 0.038 0.000 0.206 143 G C -0.031 174.802 174.900 -0.111 0.000 0.995 143 G CA 0.274 45.322 45.100 -0.086 0.000 0.651 143 G HN 0.568 nan 8.290 nan 0.000 0.511 144 D N 0.699 120.984 120.400 -0.192 0.000 2.590 144 D HA 0.669 5.332 4.640 0.038 0.000 0.280 144 D C 1.068 177.154 176.300 -0.356 0.000 1.197 144 D CA 0.335 54.211 54.000 -0.206 0.000 0.967 144 D CB 0.152 40.891 40.800 -0.100 0.000 0.987 144 D HN 0.492 nan 8.370 nan 0.000 0.508 145 A N 1.932 124.276 122.820 -0.793 0.000 2.415 145 A HA 0.511 4.854 4.320 0.038 0.000 0.248 145 A C 1.927 179.144 177.584 -0.612 0.000 1.299 145 A CA 0.448 52.049 52.037 -0.727 0.000 0.899 145 A CB -0.043 18.523 19.000 -0.724 0.000 0.997 145 A HN 0.480 nan 8.150 nan 0.000 0.506 146 A N 1.200 123.764 122.820 -0.428 0.000 1.883 146 A HA -0.234 4.109 4.320 0.038 0.000 0.217 146 A C 1.867 179.434 177.584 -0.029 0.000 1.186 146 A CA 2.128 54.149 52.037 -0.026 0.000 0.624 146 A CB -0.593 18.439 19.000 0.053 0.000 0.822 146 A HN 0.587 nan 8.150 nan 0.000 0.444 147 N N -1.167 117.533 118.700 0.002 0.000 2.058 147 N HA -0.112 4.651 4.740 0.038 0.000 0.191 147 N C 1.390 176.992 175.510 0.153 0.000 1.037 147 N CA 1.590 54.708 53.050 0.114 0.000 0.848 147 N CB -0.456 38.124 38.487 0.154 0.000 1.021 147 N HN 0.439 nan 8.380 nan 0.000 0.422 148 F N 1.326 121.256 119.950 -0.033 0.000 2.120 148 F HA -0.256 4.293 4.527 0.037 0.000 0.300 148 F C 2.043 177.833 175.800 -0.016 0.000 1.095 148 F CA 0.931 58.911 58.000 -0.034 0.000 1.249 148 F CB -0.585 38.400 39.000 -0.026 0.000 0.995 148 F HN 0.095 nan 8.300 nan 0.000 0.480 149 C N -0.061 119.248 119.300 0.014 0.000 2.429 149 C HA -0.074 4.409 4.460 0.038 0.000 0.277 149 C C 3.154 178.084 174.990 -0.100 0.000 1.262 149 C CA 1.128 60.133 59.018 -0.021 0.000 1.733 149 C CB -1.782 26.076 27.740 0.197 0.000 2.010 149 C HN 0.604 nan 8.230 nan 0.000 0.483 150 A N 0.116 122.890 122.820 -0.077 0.000 1.930 150 A HA -0.056 4.287 4.320 0.038 0.000 0.217 150 A C 2.087 179.610 177.584 -0.101 0.000 1.175 150 A CA 1.296 53.297 52.037 -0.060 0.000 0.627 150 A CB -0.513 18.505 19.000 0.029 0.000 0.815 150 A HN 0.618 nan 8.150 nan 0.000 0.443 151 L N -0.560 120.545 121.223 -0.195 0.000 2.056 151 L HA -0.151 4.212 4.340 0.038 0.000 0.207 151 L C 2.455 179.212 176.870 -0.187 0.000 1.078 151 L CA 1.116 55.727 54.840 -0.381 0.000 0.749 151 L CB -0.531 41.363 42.059 -0.274 0.000 0.901 151 L HN 0.370 nan 8.230 nan 0.000 0.433 152 I N -0.208 120.229 120.570 -0.222 0.000 2.163 152 I HA -0.341 3.852 4.170 0.038 0.000 0.243 152 I C 2.498 178.601 176.117 -0.022 0.000 1.085 152 I CA 1.468 62.691 61.300 -0.129 0.000 1.347 152 I CB -0.321 37.523 38.000 -0.260 0.000 1.044 152 I HN 0.216 nan 8.210 nan 0.000 0.408 153 L N 0.608 121.792 121.223 -0.065 0.000 2.012 153 L HA -0.256 4.107 4.340 0.038 0.000 0.210 153 L C 2.867 179.686 176.870 -0.086 0.000 1.073 153 L CA 1.672 56.496 54.840 -0.026 0.000 0.748 153 L CB -0.716 41.319 42.059 -0.040 0.000 0.891 153 L HN 0.268 nan 8.230 nan 0.000 0.431 154 A N -1.031 121.654 122.820 -0.225 0.000 1.902 154 A HA -0.238 4.105 4.320 0.038 0.000 0.217 154 A C 2.049 179.531 177.584 -0.169 0.000 1.181 154 A CA 1.534 53.334 52.037 -0.395 0.000 0.623 154 A CB -0.871 17.551 19.000 -0.964 0.000 0.818 154 A HN 0.379 nan 8.150 nan 0.000 0.443 155 Y N 1.069 121.391 120.300 0.037 0.000 2.242 155 Y HA -0.125 4.448 4.550 0.038 0.000 0.291 155 Y C 2.778 178.671 175.900 -0.011 0.000 1.137 155 Y CA 1.423 59.600 58.100 0.128 0.000 1.181 155 Y CB -0.244 38.267 38.460 0.085 0.000 0.989 155 Y HN 0.437 nan 8.280 nan 0.000 0.527 156 S N -0.592 115.148 115.700 0.066 0.000 2.634 156 S HA 0.069 4.562 4.470 0.038 0.000 0.221 156 S C 0.531 175.007 174.600 -0.208 0.000 0.952 156 S CA 0.167 58.227 58.200 -0.233 0.000 0.930 156 S CB -0.974 62.247 63.200 0.035 0.000 0.780 156 S HN 0.497 nan 8.310 nan 0.000 0.498 157 N N 1.718 120.361 118.700 -0.096 0.000 2.699 157 N HA -0.201 4.562 4.740 0.038 0.000 0.256 157 N C -0.818 174.666 175.510 -0.042 0.000 0.993 157 N CA 0.892 53.901 53.050 -0.069 0.000 0.759 157 N CB -1.215 37.237 38.487 -0.058 0.000 0.906 157 N HN 0.676 nan 8.380 nan 0.000 0.541 158 K N -0.370 120.022 120.400 -0.014 0.000 2.340 158 K HA 0.582 4.925 4.320 0.038 0.000 0.244 158 K C 0.088 176.703 176.600 0.025 0.000 0.973 158 K CA -0.557 55.747 56.287 0.028 0.000 0.828 158 K CB 1.521 34.080 32.500 0.099 0.000 1.226 158 K HN 0.320 nan 8.250 nan 0.000 0.437 159 T N -2.765 111.812 114.554 0.038 0.000 2.940 159 T HA 0.352 4.725 4.350 0.038 0.000 0.288 159 T C 0.153 174.891 174.700 0.063 0.000 1.033 159 T CA -0.850 61.267 62.100 0.029 0.000 1.033 159 T CB 1.215 70.091 68.868 0.014 0.000 1.079 159 T HN 0.158 nan 8.240 nan 0.000 0.496 160 V N 2.264 122.203 119.914 0.042 0.000 2.617 160 V HA 0.417 4.560 4.120 0.038 0.000 0.304 160 V C 1.740 177.842 176.094 0.013 0.000 1.040 160 V CA 1.745 64.075 62.300 0.049 0.000 1.149 160 V CB -0.087 31.693 31.823 -0.071 0.000 0.914 160 V HN 1.463 nan 8.190 nan 0.000 0.487 161 G N 3.715 112.555 108.800 0.067 0.000 2.376 161 G HA2 -0.157 3.826 3.960 0.038 0.000 0.208 161 G HA3 -0.157 3.826 3.960 0.038 0.000 0.208 161 G C 0.106 175.049 174.900 0.072 0.000 1.032 161 G CA 0.033 45.151 45.100 0.031 0.000 0.641 161 G HN 0.848 nan 8.290 nan 0.000 0.503 162 E N 1.920 122.173 120.200 0.088 0.000 2.259 162 E HA 0.641 5.013 4.350 0.038 0.000 0.281 162 E C 0.160 176.809 176.600 0.081 0.000 1.027 162 E CA -0.887 55.556 56.400 0.072 0.000 0.838 162 E CB 1.961 31.683 29.700 0.037 0.000 1.066 162 E HN 0.333 nan 8.360 nan 0.000 0.401 163 L N 3.223 124.475 121.223 0.049 0.000 2.416 163 L HA 0.300 4.663 4.340 0.038 0.000 0.272 163 L C 0.393 177.060 176.870 -0.339 0.000 1.161 163 L CA 0.161 54.994 54.840 -0.013 0.000 0.845 163 L CB 0.626 42.750 42.059 0.108 0.000 1.119 163 L HN 0.856 nan 8.230 nan 0.000 0.464 164 G N 2.937 111.084 108.800 -1.089 0.000 2.644 164 G HA2 0.206 4.189 3.960 0.038 0.000 0.307 164 G HA3 0.206 4.189 3.960 0.038 0.000 0.307 164 G C -1.507 173.059 174.900 -0.557 0.000 1.250 164 G CA -0.472 44.001 45.100 -1.045 0.000 0.996 164 G HN 0.605 nan 8.290 nan 0.000 0.489 165 D N 0.215 120.488 120.400 -0.210 0.000 2.274 165 D HA 0.174 4.837 4.640 0.038 0.000 0.239 165 D C 1.481 177.836 176.300 0.092 0.000 1.104 165 D CA -0.581 53.448 54.000 0.048 0.000 0.840 165 D CB 2.041 42.848 40.800 0.012 0.000 1.100 165 D HN -0.028 nan 8.370 nan 0.000 0.477 166 V N 5.546 125.499 119.914 0.065 0.000 2.231 166 V HA -0.271 3.871 4.120 0.038 0.000 0.248 166 V C 2.719 178.873 176.094 0.099 0.000 1.054 166 V CA 2.159 64.465 62.300 0.009 0.000 1.015 166 V CB -0.623 31.056 31.823 -0.239 0.000 0.638 166 V HN 0.669 nan 8.190 nan 0.000 0.444 167 R N 0.173 120.733 120.500 0.100 0.000 2.094 167 R HA -0.288 4.075 4.340 0.038 0.000 0.239 167 R C 2.445 178.772 176.300 0.046 0.000 1.137 167 R CA 2.490 58.633 56.100 0.072 0.000 0.943 167 R CB -0.441 29.884 30.300 0.042 0.000 0.850 167 R HN 0.750 nan 8.270 nan 0.000 0.433 168 E N -0.761 119.461 120.200 0.036 0.000 2.110 168 E HA -0.159 4.214 4.350 0.038 0.000 0.193 168 E C 1.435 178.047 176.600 0.021 0.000 0.988 168 E CA 1.896 58.288 56.400 -0.014 0.000 0.804 168 E CB -0.080 29.637 29.700 0.028 0.000 0.745 168 E HN 0.333 nan 8.360 nan 0.000 0.458 169 T N 0.875 115.522 114.554 0.156 0.000 2.867 169 T HA -0.082 4.290 4.350 0.038 0.000 0.268 169 T C 1.708 176.521 174.700 0.188 0.000 1.057 169 T CA 1.176 63.432 62.100 0.260 0.000 1.136 169 T CB -0.041 69.012 68.868 0.308 0.000 0.874 169 T HN 0.190 nan 8.240 nan 0.000 0.466 170 M N 1.242 120.923 119.600 0.136 0.000 2.175 170 M HA -0.035 4.468 4.480 0.038 0.000 0.264 170 M C 2.508 178.867 176.300 0.098 0.000 1.063 170 M CA 1.328 56.710 55.300 0.137 0.000 1.119 170 M CB -1.634 31.069 32.600 0.172 0.000 1.377 170 M HN 0.228 nan 8.290 nan 0.000 0.415 171 T N -0.517 114.045 114.554 0.012 0.000 2.652 171 T HA -0.190 4.183 4.350 0.038 0.000 0.267 171 T C 1.673 176.338 174.700 -0.058 0.000 1.039 171 T CA 1.809 63.867 62.100 -0.070 0.000 1.153 171 T CB -0.551 68.194 68.868 -0.205 0.000 0.863 171 T HN 0.498 nan 8.240 nan 0.000 0.428 172 H N 0.101 119.221 119.070 0.084 0.000 2.353 172 H HA 0.026 4.605 4.556 0.038 0.000 0.300 172 H C 2.166 177.551 175.328 0.095 0.000 1.090 172 H CA 1.052 57.158 56.048 0.096 0.000 1.327 172 H CB -0.230 29.612 29.762 0.134 0.000 1.383 172 H HN 0.071 nan 8.280 nan 0.000 0.508 173 L N 0.626 121.982 121.223 0.220 0.000 2.017 173 L HA -0.116 4.247 4.340 0.038 0.000 0.208 173 L C 1.780 178.769 176.870 0.199 0.000 1.073 173 L CA 1.474 56.413 54.840 0.165 0.000 0.745 173 L CB -0.502 41.650 42.059 0.156 0.000 0.894 173 L HN 0.282 nan 8.230 nan 0.000 0.432 174 L N -1.106 120.211 121.223 0.157 0.000 2.456 174 L HA -0.166 4.197 4.340 0.038 0.000 0.224 174 L C 2.316 179.220 176.870 0.056 0.000 1.148 174 L CA 0.558 55.472 54.840 0.124 0.000 0.825 174 L CB -0.482 41.651 42.059 0.123 0.000 0.937 174 L HN 0.420 nan 8.230 nan 0.000 0.450 175 Q N -0.915 118.885 119.800 -0.001 0.000 2.364 175 Q HA -0.107 4.256 4.340 0.038 0.000 0.207 175 Q C 1.129 176.970 176.000 -0.265 0.000 0.970 175 Q CA 0.770 56.492 55.803 -0.134 0.000 0.888 175 Q CB 0.202 28.830 28.738 -0.184 0.000 0.951 175 Q HN 0.544 nan 8.270 nan 0.000 0.469 176 H N -1.529 117.543 119.070 0.004 0.000 2.505 176 H HA 0.421 5.001 4.556 0.039 0.000 0.286 176 H C -0.335 175.077 175.328 0.142 0.000 1.072 176 H CA 0.087 56.134 56.048 -0.001 0.000 1.141 176 H CB 0.509 30.132 29.762 -0.233 0.000 1.550 176 H HN 0.113 nan 8.280 nan 0.000 0.547 177 A N 0.731 123.653 122.820 0.171 0.000 2.288 177 A HA 0.267 4.610 4.320 0.038 0.000 0.328 177 A C 0.406 177.997 177.584 0.012 0.000 1.123 177 A CA -0.747 51.321 52.037 0.051 0.000 0.861 177 A CB 0.951 19.876 19.000 -0.125 0.000 1.272 177 A HN 0.202 nan 8.150 nan 0.000 0.490 178 N N 1.002 119.686 118.700 -0.027 0.000 2.555 178 N HA 0.281 5.044 4.740 0.038 0.000 0.244 178 N C -0.677 174.822 175.510 -0.018 0.000 1.114 178 N CA 0.142 53.187 53.050 -0.008 0.000 0.963 178 N CB -0.051 38.434 38.487 -0.003 0.000 1.276 178 N HN 0.540 nan 8.380 nan 0.000 0.510 179 L N 2.351 123.564 121.223 -0.016 0.000 3.289 179 L HA 0.256 4.618 4.340 0.038 0.000 0.291 179 L C 1.163 178.016 176.870 -0.028 0.000 1.279 179 L CA -0.065 54.758 54.840 -0.028 0.000 1.025 179 L CB 0.437 42.476 42.059 -0.032 0.000 1.413 179 L HN 0.271 nan 8.230 nan 0.000 0.593 180 E N 0.460 120.649 120.200 -0.017 0.000 2.333 180 E HA -0.143 4.230 4.350 0.038 0.000 0.198 180 E C 1.646 178.236 176.600 -0.017 0.000 1.007 180 E CA 1.390 57.781 56.400 -0.015 0.000 0.845 180 E CB 0.161 29.857 29.700 -0.007 0.000 0.766 180 E HN 0.446 nan 8.360 nan 0.000 0.507 181 S N -0.587 115.101 115.700 -0.019 0.000 2.593 181 S HA 0.440 4.933 4.470 0.038 0.000 0.236 181 S C 0.498 175.081 174.600 -0.029 0.000 0.991 181 S CA -0.489 57.700 58.200 -0.019 0.000 0.963 181 S CB 0.747 63.940 63.200 -0.012 0.000 0.865 181 S HN 0.164 nan 8.310 nan 0.000 0.488 182 A N 1.936 124.731 122.820 -0.042 0.000 2.366 182 A HA 0.661 5.004 4.320 0.038 0.000 0.272 182 A C 0.049 177.605 177.584 -0.048 0.000 1.135 182 A CA -0.410 51.588 52.037 -0.064 0.000 0.804 182 A CB 0.479 19.421 19.000 -0.098 0.000 1.064 182 A HN 0.528 nan 8.150 nan 0.000 0.499 183 K N 1.877 122.252 120.400 -0.041 0.000 2.525 183 K HA 0.553 4.895 4.320 0.038 0.000 0.254 183 K C -1.165 175.426 176.600 -0.015 0.000 0.934 183 K CA -0.633 55.639 56.287 -0.025 0.000 0.802 183 K CB 1.689 34.179 32.500 -0.017 0.000 1.295 183 K HN 0.837 nan 8.250 nan 0.000 0.433 184 R N 3.150 123.643 120.500 -0.011 0.000 2.575 184 R HA 0.478 4.841 4.340 0.038 0.000 0.293 184 R C -1.811 174.487 176.300 -0.004 0.000 0.983 184 R CA -0.634 55.467 56.100 0.002 0.000 0.887 184 R CB 1.938 32.239 30.300 0.002 0.000 1.184 184 R HN 0.326 nan 8.270 nan 0.000 0.445 185 V N 6.237 126.148 119.914 -0.005 0.000 2.409 185 V HA 0.447 4.590 4.120 0.038 0.000 0.291 185 V C -0.391 175.666 176.094 -0.061 0.000 1.020 185 V CA -0.717 61.564 62.300 -0.031 0.000 0.848 185 V CB 1.532 33.333 31.823 -0.035 0.000 0.990 185 V HN 0.652 nan 8.190 nan 0.000 0.430 186 L N 3.875 125.048 121.223 -0.083 0.000 2.346 186 L HA 0.589 4.952 4.340 0.038 0.000 0.276 186 L C -0.258 176.489 176.870 -0.205 0.000 1.006 186 L CA -0.557 54.199 54.840 -0.141 0.000 0.817 186 L CB 2.073 44.088 42.059 -0.073 0.000 1.272 186 L HN 0.607 nan 8.230 nan 0.000 0.421 187 N N 2.101 120.560 118.700 -0.402 0.000 2.437 187 N HA 0.403 5.166 4.740 0.038 0.000 0.259 187 N C -1.207 174.156 175.510 -0.245 0.000 0.983 187 N CA -0.332 52.489 53.050 -0.383 0.000 0.937 187 N CB 1.461 39.568 38.487 -0.633 0.000 1.122 187 N HN 0.237 nan 8.380 nan 0.000 0.499 188 V N 3.445 123.305 119.914 -0.090 0.000 2.472 188 V HA 0.491 4.634 4.120 0.038 0.000 0.290 188 V C -0.242 175.872 176.094 0.032 0.000 1.037 188 V CA -0.737 61.558 62.300 -0.008 0.000 0.908 188 V CB 1.563 33.386 31.823 -0.001 0.000 0.985 188 V HN 0.426 nan 8.190 nan 0.000 0.454 189 V N 4.010 123.968 119.914 0.073 0.000 2.445 189 V HA 0.213 4.356 4.120 0.038 0.000 0.283 189 V C -0.239 175.896 176.094 0.070 0.000 1.014 189 V CA -0.443 61.904 62.300 0.079 0.000 0.852 189 V CB 1.490 33.385 31.823 0.119 0.000 1.021 189 V HN 1.017 nan 8.190 nan 0.000 0.435 190 C N 6.193 125.528 119.300 0.057 0.000 2.256 190 C HA 0.318 4.801 4.460 0.038 0.000 0.333 190 C C 1.930 176.967 174.990 0.079 0.000 1.183 190 C CA -0.487 58.569 59.018 0.064 0.000 1.692 190 C CB -0.730 27.044 27.740 0.057 0.000 2.274 190 C HN 1.013 nan 8.230 nan 0.000 0.509 191 K N 2.331 122.777 120.400 0.077 0.000 2.137 191 K HA -0.296 4.047 4.320 0.038 0.000 0.216 191 K C 1.718 178.396 176.600 0.129 0.000 1.052 191 K CA 2.607 58.941 56.287 0.078 0.000 0.939 191 K CB -0.346 32.186 32.500 0.052 0.000 0.724 191 K HN 0.906 nan 8.250 nan 0.000 0.465 192 H N -0.184 118.894 119.070 0.013 0.000 2.268 192 H HA -0.016 4.563 4.556 0.038 0.000 0.313 192 H C 1.234 176.568 175.328 0.010 0.000 1.056 192 H CA 1.164 57.218 56.048 0.010 0.000 1.369 192 H CB 0.148 29.915 29.762 0.009 0.000 1.422 192 H HN 0.466 nan 8.280 nan 0.000 0.520 193 C N 2.731 122.028 119.300 -0.005 0.000 3.297 193 C HA 0.494 4.977 4.460 0.038 0.000 0.533 193 C C 1.374 176.348 174.990 -0.027 0.000 1.228 193 C CA -0.213 58.749 59.018 -0.093 0.000 1.402 193 C CB -2.081 25.602 27.740 -0.095 0.000 1.728 193 C HN 0.852 nan 8.230 nan 0.000 0.637 194 G N 1.667 110.467 108.800 -0.000 0.000 2.574 194 G HA2 -0.184 3.799 3.960 0.038 0.000 0.282 194 G HA3 -0.184 3.799 3.960 0.038 0.000 0.282 194 G C -0.413 174.499 174.900 0.020 0.000 1.257 194 G CA 0.804 45.911 45.100 0.011 0.000 0.956 194 G HN 1.478 nan 8.290 nan 0.000 0.560 195 Q N -0.736 119.072 119.800 0.014 0.000 2.456 195 Q HA 0.763 5.126 4.340 0.038 0.000 0.284 195 Q C -0.585 175.417 176.000 0.002 0.000 1.061 195 Q CA -0.653 55.159 55.803 0.016 0.000 0.799 195 Q CB 2.270 31.024 28.738 0.028 0.000 1.445 195 Q HN 1.105 nan 8.270 nan 0.000 0.411 196 K N -0.289 120.107 120.400 -0.006 0.000 2.466 196 K HA 0.732 5.075 4.320 0.038 0.000 0.277 196 K C -1.308 175.273 176.600 -0.032 0.000 1.039 196 K CA -0.874 55.403 56.287 -0.015 0.000 0.904 196 K CB 2.106 34.598 32.500 -0.013 0.000 1.506 196 K HN 0.517 nan 8.250 nan 0.000 0.441 197 T N 1.093 115.626 114.554 -0.035 0.000 2.879 197 T HA 0.372 4.745 4.350 0.038 0.000 0.290 197 T C -1.230 173.446 174.700 -0.040 0.000 0.993 197 T CA -0.555 61.514 62.100 -0.052 0.000 0.975 197 T CB 1.703 70.539 68.868 -0.052 0.000 0.981 197 T HN 0.532 nan 8.240 nan 0.000 0.439 198 T N 3.103 117.631 114.554 -0.044 0.000 2.794 198 T HA 0.579 4.952 4.350 0.038 0.000 0.280 198 T C -0.150 174.534 174.700 -0.028 0.000 0.987 198 T CA -0.439 61.644 62.100 -0.028 0.000 0.993 198 T CB 1.164 70.022 68.868 -0.018 0.000 0.939 198 T HN 0.483 nan 8.240 nan 0.000 0.449 199 T N 4.170 118.712 114.554 -0.020 0.000 2.812 199 T HA 0.595 4.968 4.350 0.038 0.000 0.282 199 T C -0.493 174.199 174.700 -0.013 0.000 0.990 199 T CA -0.547 61.542 62.100 -0.018 0.000 0.960 199 T CB 0.532 69.389 68.868 -0.019 0.000 0.948 199 T HN 0.315 nan 8.240 nan 0.000 0.438 200 L N 3.176 124.392 121.223 -0.010 0.000 2.342 200 L HA 0.807 5.170 4.340 0.038 0.000 0.271 200 L C 0.504 177.364 176.870 -0.016 0.000 1.008 200 L CA -0.889 53.946 54.840 -0.010 0.000 0.818 200 L CB 2.212 44.270 42.059 -0.002 0.000 1.296 200 L HN 0.734 nan 8.230 nan 0.000 0.427 201 T N -1.603 112.939 114.554 -0.019 0.000 2.883 201 T HA 0.806 5.179 4.350 0.038 0.000 0.296 201 T C 0.184 174.867 174.700 -0.029 0.000 1.117 201 T CA -0.072 62.013 62.100 -0.025 0.000 1.006 201 T CB 1.888 70.743 68.868 -0.021 0.000 1.191 201 T HN 1.088 nan 8.240 nan 0.000 0.508 202 G N 0.515 109.294 108.800 -0.035 0.000 2.552 202 G HA2 -0.265 3.717 3.960 0.038 0.000 0.265 202 G HA3 -0.265 3.717 3.960 0.038 0.000 0.265 202 G C 0.863 175.740 174.900 -0.038 0.000 1.234 202 G CA 0.440 45.518 45.100 -0.035 0.000 0.944 202 G HN 1.528 nan 8.290 nan 0.000 0.568 203 V N 0.586 120.485 119.914 -0.026 0.000 2.282 203 V HA -0.222 3.921 4.120 0.038 0.000 0.249 203 V C 2.712 178.795 176.094 -0.018 0.000 1.057 203 V CA 3.339 65.632 62.300 -0.012 0.000 1.032 203 V CB -0.979 30.839 31.823 -0.008 0.000 0.645 203 V HN 0.751 nan 8.190 nan 0.000 0.447 204 E N 0.835 121.023 120.200 -0.021 0.000 2.267 204 E HA -0.133 4.240 4.350 0.038 0.000 0.197 204 E C 2.042 178.635 176.600 -0.012 0.000 0.998 204 E CA 1.259 57.650 56.400 -0.015 0.000 0.830 204 E CB -0.516 29.175 29.700 -0.014 0.000 0.751 204 E HN 0.648 nan 8.360 nan 0.000 0.491 205 A N 0.418 123.220 122.820 -0.032 0.000 2.119 205 A HA -0.002 4.341 4.320 0.038 0.000 0.216 205 A C 2.137 179.675 177.584 -0.077 0.000 1.152 205 A CA 1.055 53.067 52.037 -0.042 0.000 0.708 205 A CB -0.116 18.851 19.000 -0.054 0.000 0.805 205 A HN 0.244 nan 8.150 nan 0.000 0.460 206 V N -4.727 115.127 119.914 -0.101 0.000 3.645 206 V HA 0.398 4.541 4.120 0.038 0.000 0.275 206 V C 0.559 176.623 176.094 -0.050 0.000 1.356 206 V CA -0.054 62.145 62.300 -0.168 0.000 1.051 206 V CB -0.447 31.155 31.823 -0.367 0.000 0.828 206 V HN 0.325 nan 8.190 nan 0.000 0.441 207 M N 0.845 120.449 119.600 0.006 0.000 2.436 207 M HA 0.577 5.080 4.480 0.038 0.000 0.331 207 M C -1.360 174.989 176.300 0.082 0.000 1.135 207 M CA -0.476 54.845 55.300 0.036 0.000 0.987 207 M CB 2.271 34.885 32.600 0.023 0.000 1.687 207 M HN 0.297 nan 8.290 nan 0.000 0.445 208 Y N 2.605 122.871 120.300 -0.055 0.000 2.504 208 Y HA 0.619 5.191 4.550 0.038 0.000 0.344 208 Y C -1.492 174.382 175.900 -0.043 0.000 1.023 208 Y CA -1.142 56.931 58.100 -0.044 0.000 1.020 208 Y CB 2.043 40.478 38.460 -0.041 0.000 1.282 208 Y HN 0.714 nan 8.280 nan 0.000 0.454 209 M N 5.299 124.468 119.600 -0.718 0.000 2.190 209 M HA 0.655 5.158 4.480 0.038 0.000 0.312 209 M C -0.134 175.863 176.300 -0.504 0.000 0.990 209 M CA 0.403 55.454 55.300 -0.414 0.000 0.927 209 M CB 1.216 33.651 32.600 -0.275 0.000 1.571 209 M HN 0.895 nan 8.290 nan 0.000 0.427 210 G N 1.865 110.586 108.800 -0.132 0.000 3.768 210 G HA2 -0.001 3.982 3.960 0.038 0.000 0.214 210 G HA3 -0.001 3.982 3.960 0.038 0.000 0.214 210 G C -0.118 174.860 174.900 0.130 0.000 1.058 210 G CA 0.161 45.271 45.100 0.016 0.000 0.890 210 G HN 0.876 nan 8.290 nan 0.000 0.393 211 T N -0.034 114.665 114.554 0.242 0.000 2.896 211 T HA 0.635 5.008 4.350 0.038 0.000 0.297 211 T C 0.534 175.276 174.700 0.070 0.000 1.108 211 T CA -0.473 61.699 62.100 0.120 0.000 1.004 211 T CB 1.536 70.470 68.868 0.110 0.000 1.159 211 T HN 0.220 nan 8.240 nan 0.000 0.499 212 L N 1.701 122.891 121.223 -0.055 0.000 2.585 212 L HA 0.351 4.714 4.340 0.038 0.000 0.226 212 L C 1.221 178.146 176.870 0.092 0.000 1.113 212 L CA -0.063 54.716 54.840 -0.101 0.000 0.876 212 L CB 0.421 42.178 42.059 -0.503 0.000 1.072 212 L HN 0.479 nan 8.230 nan 0.000 0.468 213 S N -0.848 114.910 115.700 0.097 0.000 2.430 213 S HA 0.092 4.585 4.470 0.038 0.000 0.289 213 S C 0.743 175.343 174.600 -0.000 0.000 1.143 213 S CA -0.527 57.764 58.200 0.150 0.000 1.067 213 S CB 0.591 63.882 63.200 0.152 0.000 0.964 213 S HN 0.230 nan 8.310 nan 0.000 0.485 214 Y N 4.561 124.602 120.300 -0.433 0.000 2.314 214 Y HA -0.029 4.544 4.550 0.038 0.000 0.293 214 Y C 1.680 177.344 175.900 -0.393 0.000 1.129 214 Y CA 1.365 59.103 58.100 -0.604 0.000 1.201 214 Y CB -0.320 37.425 38.460 -1.192 0.000 0.999 214 Y HN 0.712 nan 8.280 nan 0.000 0.541 215 D N -0.091 120.169 120.400 -0.233 0.000 2.117 215 D HA -0.189 4.473 4.640 0.038 0.000 0.197 215 D C 1.664 177.863 176.300 -0.168 0.000 0.987 215 D CA 1.190 55.051 54.000 -0.232 0.000 0.829 215 D CB -0.145 40.593 40.800 -0.103 0.000 0.961 215 D HN 0.378 nan 8.370 nan 0.000 0.460 216 N N 0.888 119.530 118.700 -0.097 0.000 2.166 216 N HA -0.117 4.646 4.740 0.038 0.000 0.186 216 N C 2.025 177.471 175.510 -0.107 0.000 1.019 216 N CA 0.182 53.190 53.050 -0.070 0.000 0.856 216 N CB -0.499 37.973 38.487 -0.025 0.000 0.993 216 N HN 0.264 nan 8.380 nan 0.000 0.426 217 L N 1.054 122.176 121.223 -0.168 0.000 2.131 217 L HA -0.147 4.216 4.340 0.038 0.000 0.210 217 L C 1.863 178.654 176.870 -0.131 0.000 1.092 217 L CA 1.409 56.119 54.840 -0.216 0.000 0.759 217 L CB -0.011 41.894 42.059 -0.257 0.000 0.903 217 L HN 0.111 nan 8.230 nan 0.000 0.435 218 K N -1.024 119.258 120.400 -0.196 0.000 2.116 218 K HA -0.103 4.240 4.320 0.038 0.000 0.203 218 K C 1.975 178.567 176.600 -0.013 0.000 1.052 218 K CA 1.718 57.922 56.287 -0.138 0.000 0.952 218 K CB -0.133 32.159 32.500 -0.346 0.000 0.729 218 K HN 0.497 nan 8.250 nan 0.000 0.446 219 T N -2.126 112.391 114.554 -0.062 0.000 2.942 219 T HA 0.140 4.513 4.350 0.038 0.000 0.265 219 T C 0.846 175.513 174.700 -0.055 0.000 1.062 219 T CA 0.499 62.558 62.100 -0.070 0.000 1.139 219 T CB 0.237 69.065 68.868 -0.067 0.000 0.883 219 T HN 0.251 nan 8.240 nan 0.000 0.468 220 G N 0.214 109.018 108.800 0.006 0.000 2.521 220 G HA2 0.377 4.360 3.960 0.038 0.000 0.589 220 G HA3 0.377 4.360 3.960 0.038 0.000 0.589 220 G C -1.099 173.821 174.900 0.033 0.000 1.501 220 G CA -0.593 44.542 45.100 0.057 0.000 0.887 220 G HN 1.248 nan 8.290 nan 0.000 0.654 221 V N -0.573 119.374 119.914 0.054 0.000 2.709 221 V HA 0.953 5.095 4.120 0.038 0.000 0.308 221 V C 0.520 176.664 176.094 0.083 0.000 1.062 221 V CA -0.164 62.171 62.300 0.059 0.000 0.901 221 V CB 1.421 33.280 31.823 0.059 0.000 1.003 221 V HN 2.150 nan 8.190 nan 0.000 0.425 222 S N 5.167 120.911 115.700 0.073 0.000 2.592 222 S HA 0.826 5.319 4.470 0.038 0.000 0.271 222 S C -0.151 174.494 174.600 0.075 0.000 1.326 222 S CA -0.264 57.976 58.200 0.067 0.000 1.024 222 S CB 0.806 64.035 63.200 0.049 0.000 0.921 222 S HN 1.721 nan 8.310 nan 0.000 0.527 223 I N -2.506 118.102 120.570 0.062 0.000 2.775 223 I HA 0.521 4.714 4.170 0.038 0.000 0.295 223 I C -3.033 173.106 176.117 0.038 0.000 1.287 223 I CA -2.951 58.381 61.300 0.053 0.000 1.029 223 I CB 2.428 40.465 38.000 0.063 0.000 1.282 223 I HN 0.384 nan 8.210 nan 0.000 0.426 224 P HA -0.015 nan 4.420 nan 0.000 0.263 224 P C -0.151 177.163 177.300 0.023 0.000 1.195 224 P CA 0.209 63.322 63.100 0.022 0.000 0.762 224 P CB 0.797 32.505 31.700 0.012 0.000 0.799 225 C N 3.488 122.804 119.300 0.027 0.000 2.403 225 C HA 0.121 4.604 4.460 0.038 0.000 0.361 225 C C 2.383 177.386 174.990 0.022 0.000 1.274 225 C CA -0.443 58.592 59.018 0.028 0.000 2.433 225 C CB 0.119 27.882 27.740 0.039 0.000 2.323 225 C HN 0.526 nan 8.230 nan 0.000 0.614 226 V N 1.673 121.597 119.914 0.018 0.000 2.317 226 V HA -0.179 3.964 4.120 0.038 0.000 0.251 226 V C 1.255 177.360 176.094 0.018 0.000 1.065 226 V CA 2.431 64.738 62.300 0.012 0.000 1.049 226 V CB -1.435 30.390 31.823 0.003 0.000 0.651 226 V HN 1.074 nan 8.190 nan 0.000 0.450 227 C N -4.036 115.282 119.300 0.030 0.000 3.276 227 C HA 0.858 5.341 4.460 0.038 0.000 0.361 227 C C 1.218 176.244 174.990 0.059 0.000 3.667 227 C CA -0.445 58.599 59.018 0.043 0.000 1.341 227 C CB 0.728 28.500 27.740 0.052 0.000 4.126 227 C HN 1.030 nan 8.230 nan 0.000 0.474 228 G N 1.197 110.046 108.800 0.081 0.000 2.586 228 G HA2 -0.126 3.857 3.960 0.038 0.000 0.308 228 G HA3 -0.126 3.857 3.960 0.038 0.000 0.308 228 G C 0.109 175.034 174.900 0.043 0.000 1.317 228 G CA 0.755 45.900 45.100 0.075 0.000 0.922 228 G HN 1.162 nan 8.290 nan 0.000 0.551 229 R N -0.175 120.345 120.500 0.034 0.000 2.915 229 R HA 0.216 4.579 4.340 0.038 0.000 0.148 229 R C -0.091 176.227 176.300 0.030 0.000 0.743 229 R CA 0.411 56.526 56.100 0.024 0.000 1.502 229 R CB -0.160 30.151 30.300 0.018 0.000 0.627 229 R HN 0.598 nan 8.270 nan 0.000 0.563 230 D N 0.366 120.784 120.400 0.029 0.000 2.274 230 D HA 0.272 4.935 4.640 0.038 0.000 0.239 230 D C -0.552 175.772 176.300 0.040 0.000 1.104 230 D CA -0.078 53.942 54.000 0.033 0.000 0.840 230 D CB 1.678 42.497 40.800 0.031 0.000 1.100 230 D HN 0.459 nan 8.370 nan 0.000 0.477 231 A N 2.626 125.474 122.820 0.045 0.000 2.366 231 A HA 0.397 4.740 4.320 0.038 0.000 0.249 231 A C 0.566 178.186 177.584 0.061 0.000 1.084 231 A CA -0.128 51.941 52.037 0.053 0.000 0.794 231 A CB 0.402 19.433 19.000 0.051 0.000 1.034 231 A HN 0.448 nan 8.150 nan 0.000 0.491 232 T N 1.193 115.791 114.554 0.074 0.000 2.922 232 T HA 0.547 4.920 4.350 0.038 0.000 0.285 232 T C -0.148 174.627 174.700 0.126 0.000 1.005 232 T CA -0.192 61.965 62.100 0.095 0.000 1.061 232 T CB 0.922 69.847 68.868 0.095 0.000 1.007 232 T HN 0.692 nan 8.240 nan 0.000 0.502 233 Q N 1.535 121.423 119.800 0.148 0.000 2.309 233 Q HA 0.527 4.890 4.340 0.038 0.000 0.273 233 Q C -2.088 174.027 176.000 0.193 0.000 1.040 233 Q CA -0.933 54.948 55.803 0.130 0.000 0.834 233 Q CB 1.588 30.372 28.738 0.076 0.000 1.345 233 Q HN 0.818 nan 8.270 nan 0.000 0.414 234 Y N 1.070 121.367 120.300 -0.005 0.000 2.571 234 Y HA 0.610 5.183 4.550 0.038 0.000 0.341 234 Y C -1.852 174.047 175.900 -0.002 0.000 1.076 234 Y CA -1.504 56.583 58.100 -0.021 0.000 1.029 234 Y CB 0.839 39.290 38.460 -0.015 0.000 1.308 234 Y HN 0.584 nan 8.280 nan 0.000 0.461 235 L N 2.593 123.852 121.223 0.060 0.000 2.455 235 L HA 0.331 4.694 4.340 0.038 0.000 0.272 235 L C -0.028 176.915 176.870 0.122 0.000 1.174 235 L CA 0.339 55.204 54.840 0.042 0.000 0.869 235 L CB 1.117 43.211 42.059 0.057 0.000 1.130 235 L HN 0.870 nan 8.230 nan 0.000 0.474 236 V N 2.709 122.633 119.914 0.015 0.000 2.908 236 V HA 0.260 4.403 4.120 0.038 0.000 0.240 236 V C 0.394 176.509 176.094 0.033 0.000 1.117 236 V CA 0.334 62.639 62.300 0.008 0.000 1.133 236 V CB 0.120 31.881 31.823 -0.103 0.000 0.857 236 V HN 0.736 nan 8.190 nan 0.000 0.478 237 Q N 0.506 120.344 119.800 0.063 0.000 2.331 237 Q HA 0.590 4.953 4.340 0.038 0.000 0.272 237 Q C -1.576 174.505 176.000 0.135 0.000 1.062 237 Q CA -0.309 55.538 55.803 0.072 0.000 0.806 237 Q CB 2.771 31.514 28.738 0.008 0.000 1.312 237 Q HN 0.321 nan 8.270 nan 0.000 0.431 238 Q N 1.824 121.738 119.800 0.189 0.000 2.290 238 Q HA 0.294 4.657 4.340 0.038 0.000 0.269 238 Q C -1.474 174.587 176.000 0.101 0.000 1.016 238 Q CA -0.159 55.738 55.803 0.157 0.000 0.754 238 Q CB 1.183 30.065 28.738 0.241 0.000 1.247 238 Q HN 0.271 nan 8.270 nan 0.000 0.451 239 E N 2.401 122.622 120.200 0.036 0.000 2.346 239 E HA 0.503 4.876 4.350 0.038 0.000 0.239 239 E C -1.266 175.312 176.600 -0.036 0.000 0.943 239 E CA -0.158 56.248 56.400 0.010 0.000 0.751 239 E CB 0.837 30.538 29.700 0.001 0.000 1.241 239 E HN 0.701 nan 8.360 nan 0.000 0.423 240 S N -0.618 115.056 115.700 -0.044 0.000 2.615 240 S HA 0.259 4.752 4.470 0.038 0.000 0.268 240 S C 0.512 175.071 174.600 -0.068 0.000 1.146 240 S CA -0.406 57.720 58.200 -0.123 0.000 0.818 240 S CB 0.993 64.021 63.200 -0.286 0.000 1.111 240 S HN 0.129 nan 8.310 nan 0.000 0.465 241 S N -0.373 115.291 115.700 -0.060 0.000 2.593 241 S HA 0.498 4.991 4.470 0.038 0.000 0.217 241 S C 0.179 174.922 174.600 0.238 0.000 0.966 241 S CA 0.075 58.340 58.200 0.109 0.000 0.914 241 S CB -1.099 62.213 63.200 0.187 0.000 0.776 241 S HN 1.610 nan 8.310 nan 0.000 0.523 242 F N -1.167 118.813 119.950 0.049 0.000 2.944 242 F HA 0.693 5.243 4.527 0.038 0.000 0.324 242 F C -1.643 174.174 175.800 0.028 0.000 1.151 242 F CA -1.274 56.767 58.000 0.069 0.000 0.883 242 F CB 1.136 40.201 39.000 0.108 0.000 1.341 242 F HN 0.143 nan 8.300 nan 0.000 0.456 243 V N 0.150 120.124 119.914 0.100 0.000 3.114 243 V HA 0.768 4.911 4.120 0.038 0.000 0.308 243 V C -1.432 174.776 176.094 0.190 0.000 1.168 243 V CA -0.953 61.291 62.300 -0.094 0.000 1.015 243 V CB 2.005 33.553 31.823 -0.457 0.000 1.050 243 V HN 1.283 nan 8.190 nan 0.000 0.433 244 M N 4.785 124.424 119.600 0.065 0.000 2.134 244 M HA 0.618 5.121 4.480 0.038 0.000 0.310 244 M C -1.568 174.668 176.300 -0.106 0.000 0.966 244 M CA -0.609 54.593 55.300 -0.164 0.000 0.922 244 M CB 1.775 34.230 32.600 -0.243 0.000 1.537 244 M HN 0.760 nan 8.290 nan 0.000 0.424 245 M N 3.416 122.977 119.600 -0.065 0.000 2.113 245 M HA 0.417 4.920 4.480 0.038 0.000 0.352 245 M C -0.699 175.587 176.300 -0.023 0.000 1.170 245 M CA -0.090 55.239 55.300 0.048 0.000 1.053 245 M CB 0.800 33.491 32.600 0.151 0.000 1.601 245 M HN 0.564 nan 8.290 nan 0.000 0.459 246 S N 1.888 117.591 115.700 0.005 0.000 2.648 246 S HA 1.000 5.493 4.470 0.038 0.000 0.305 246 S C -0.633 173.952 174.600 -0.025 0.000 1.094 246 S CA -0.729 57.448 58.200 -0.038 0.000 0.983 246 S CB 2.337 65.506 63.200 -0.051 0.000 1.101 246 S HN 0.825 nan 8.310 nan 0.000 0.514 247 A N 1.574 124.369 122.820 -0.041 0.000 2.581 247 A HA 0.663 5.006 4.320 0.038 0.000 0.294 247 A C -3.387 174.173 177.584 -0.039 0.000 1.035 247 A CA -1.242 50.770 52.037 -0.042 0.000 0.684 247 A CB 0.101 19.076 19.000 -0.042 0.000 1.282 247 A HN 0.493 nan 8.150 nan 0.000 0.417 248 P HA 0.275 nan 4.420 nan 0.000 0.264 248 P C -2.407 174.885 177.300 -0.013 0.000 1.183 248 P CA -0.065 63.017 63.100 -0.029 0.000 0.763 248 P CB -0.313 31.370 31.700 -0.028 0.000 0.807 249 P HA 0.144 nan 4.420 nan 0.000 0.264 249 P C -0.808 176.520 177.300 0.047 0.000 1.173 249 P CA 1.035 64.165 63.100 0.051 0.000 0.761 249 P CB 0.248 32.017 31.700 0.114 0.000 0.794 250 A N 1.773 124.627 122.820 0.057 0.000 2.594 250 A HA 0.350 4.693 4.320 0.038 0.000 0.296 250 A C -0.986 176.656 177.584 0.097 0.000 1.056 250 A CA -0.756 51.317 52.037 0.061 0.000 0.693 250 A CB 0.872 19.898 19.000 0.043 0.000 1.278 250 A HN 0.357 nan 8.150 nan 0.000 0.408 251 E N 0.734 120.984 120.200 0.084 0.000 2.480 251 E HA 0.248 4.621 4.350 0.038 0.000 0.258 251 E C -1.262 175.442 176.600 0.173 0.000 0.984 251 E CA 1.089 57.537 56.400 0.080 0.000 0.930 251 E CB 0.279 29.997 29.700 0.030 0.000 0.936 251 E HN 0.550 nan 8.360 nan 0.000 0.466 252 Y N 1.121 121.412 120.300 -0.015 0.000 2.519 252 Y HA 0.247 4.820 4.550 0.038 0.000 0.336 252 Y C -0.664 175.225 175.900 -0.018 0.000 1.089 252 Y CA -0.963 57.136 58.100 -0.001 0.000 1.025 252 Y CB 1.526 40.002 38.460 0.026 0.000 1.318 252 Y HN 0.323 nan 8.280 nan 0.000 0.452 253 K N 5.880 126.045 120.400 -0.392 0.000 2.183 253 K HA 0.586 4.929 4.320 0.038 0.000 0.274 253 K C -1.725 174.671 176.600 -0.341 0.000 1.009 253 K CA -0.465 55.653 56.287 -0.282 0.000 0.888 253 K CB 0.619 32.975 32.500 -0.240 0.000 1.078 253 K HN 0.783 nan 8.250 nan 0.000 0.459 254 L N 4.825 126.006 121.223 -0.069 0.000 2.294 254 L HA 0.265 4.628 4.340 0.038 0.000 0.283 254 L C -0.371 176.524 176.870 0.041 0.000 1.015 254 L CA -0.799 53.947 54.840 -0.157 0.000 0.831 254 L CB 1.653 43.523 42.059 -0.315 0.000 1.217 254 L HN 0.529 nan 8.230 nan 0.000 0.420 255 Q N 3.563 123.414 119.800 0.086 0.000 2.303 255 Q HA 0.207 4.570 4.340 0.038 0.000 0.257 255 Q C -0.397 175.824 176.000 0.367 0.000 0.941 255 Q CA -0.260 55.656 55.803 0.188 0.000 0.931 255 Q CB 1.976 30.779 28.738 0.108 0.000 1.215 255 Q HN 0.521 nan 8.270 nan 0.000 0.437 256 Q N 0.234 120.210 119.800 0.292 0.000 2.369 256 Q HA 0.148 4.511 4.340 0.038 0.000 0.295 256 Q C 0.760 176.816 176.000 0.093 0.000 1.075 256 Q CA 1.431 57.336 55.803 0.171 0.000 0.941 256 Q CB 0.226 29.009 28.738 0.075 0.000 1.260 256 Q HN 0.908 nan 8.270 nan 0.000 0.417 257 G N 1.429 110.212 108.800 -0.027 0.000 2.284 257 G HA2 -0.358 3.624 3.960 0.038 0.000 0.247 257 G HA3 -0.358 3.624 3.960 0.038 0.000 0.247 257 G C 0.693 175.638 174.900 0.075 0.000 1.012 257 G CA 0.826 45.927 45.100 0.002 0.000 0.618 257 G HN 0.873 nan 8.290 nan 0.000 0.521 258 T N -1.470 113.202 114.554 0.198 0.000 3.086 258 T HA 0.600 4.973 4.350 0.038 0.000 0.250 258 T C 0.522 175.485 174.700 0.439 0.000 1.074 258 T CA 0.838 63.119 62.100 0.301 0.000 0.988 258 T CB -0.219 68.837 68.868 0.313 0.000 0.988 258 T HN 1.602 nan 8.240 nan 0.000 0.530 259 F N -1.916 118.071 119.950 0.062 0.000 2.711 259 F HA 0.711 5.261 4.527 0.038 0.000 0.313 259 F C -0.035 175.729 175.800 -0.060 0.000 1.141 259 F CA -1.631 56.326 58.000 -0.071 0.000 0.941 259 F CB 0.832 39.691 39.000 -0.235 0.000 1.349 259 F HN -0.162 nan 8.300 nan 0.000 0.464 260 L N 1.912 123.040 121.223 -0.158 0.000 2.115 260 L HA 0.400 4.763 4.340 0.038 0.000 0.200 260 L C 0.462 177.180 176.870 -0.252 0.000 1.094 260 L CA 1.287 56.012 54.840 -0.192 0.000 0.769 260 L CB 0.137 42.200 42.059 0.008 0.000 0.931 260 L HN 1.047 nan 8.230 nan 0.000 0.455 261 C N -2.767 116.590 119.300 0.094 0.000 3.320 261 C HA 0.922 5.405 4.460 0.038 0.000 0.335 261 C C -0.482 174.727 174.990 0.365 0.000 1.430 261 C CA -0.551 58.561 59.018 0.157 0.000 1.271 261 C CB 0.838 28.609 27.740 0.052 0.000 1.609 261 C HN 0.751 nan 8.230 nan 0.000 0.457 262 A N 0.926 123.828 122.820 0.138 0.000 2.586 262 A HA 0.890 5.233 4.320 0.038 0.000 0.290 262 A C -1.940 175.679 177.584 0.060 0.000 1.086 262 A CA -0.453 51.664 52.037 0.132 0.000 0.665 262 A CB 1.188 20.172 19.000 -0.026 0.000 1.279 262 A HN 0.953 nan 8.150 nan 0.000 0.423 263 N N 1.101 119.893 118.700 0.154 0.000 2.258 263 N HA 0.501 5.264 4.740 0.038 0.000 0.299 263 N C -1.152 174.490 175.510 0.219 0.000 1.047 263 N CA -0.313 52.877 53.050 0.232 0.000 0.814 263 N CB 2.076 40.782 38.487 0.365 0.000 1.413 263 N HN 0.837 nan 8.380 nan 0.000 0.478 264 E N 0.383 120.716 120.200 0.221 0.000 2.221 264 E HA 0.488 4.861 4.350 0.038 0.000 0.268 264 E C -1.493 175.241 176.600 0.224 0.000 0.933 264 E CA -0.814 55.715 56.400 0.216 0.000 0.809 264 E CB 2.079 31.910 29.700 0.218 0.000 1.190 264 E HN 0.495 nan 8.360 nan 0.000 0.406 265 Y N 1.171 121.466 120.300 -0.009 0.000 2.354 265 Y HA 0.354 4.927 4.550 0.038 0.000 0.330 265 Y C -1.428 174.425 175.900 -0.079 0.000 1.011 265 Y CA -0.437 57.555 58.100 -0.180 0.000 1.099 265 Y CB 2.192 40.413 38.460 -0.399 0.000 1.179 265 Y HN 0.673 nan 8.280 nan 0.000 0.442 266 T N 4.546 118.869 114.554 -0.385 0.000 2.888 266 T HA 0.797 5.170 4.350 0.038 0.000 0.284 266 T C -0.070 174.405 174.700 -0.375 0.000 1.017 266 T CA 0.200 62.175 62.100 -0.209 0.000 1.022 266 T CB 1.334 70.145 68.868 -0.095 0.000 1.013 266 T HN 1.280 nan 8.240 nan 0.000 0.465 267 G N 2.368 111.095 108.800 -0.122 0.000 2.566 267 G HA2 -0.142 3.841 3.960 0.038 0.000 0.599 267 G HA3 -0.142 3.841 3.960 0.038 0.000 0.599 267 G C -0.904 174.066 174.900 0.118 0.000 1.292 267 G CA -1.023 44.038 45.100 -0.066 0.000 0.922 267 G HN 0.819 nan 8.290 nan 0.000 0.514 268 N N -0.866 117.913 118.700 0.131 0.000 2.493 268 N HA 0.422 5.185 4.740 0.038 0.000 0.275 268 N C -0.091 175.596 175.510 0.296 0.000 1.186 268 N CA -0.546 52.624 53.050 0.201 0.000 0.978 268 N CB 0.848 39.414 38.487 0.131 0.000 1.184 268 N HN 0.615 nan 8.380 nan 0.000 0.487 269 Y N 1.744 122.111 120.300 0.111 0.000 2.944 269 Y HA -0.256 4.317 4.550 0.039 0.000 0.340 269 Y C 0.852 176.798 175.900 0.076 0.000 1.275 269 Y CA 1.187 59.315 58.100 0.045 0.000 1.590 269 Y CB -0.191 38.270 38.460 0.001 0.000 1.218 269 Y HN 0.666 nan 8.280 nan 0.000 0.576 270 Q N 1.351 120.891 119.800 -0.432 0.000 2.406 270 Q HA -0.299 4.064 4.340 0.038 0.000 0.236 270 Q C 0.338 176.325 176.000 -0.022 0.000 0.799 270 Q CA 1.192 56.816 55.803 -0.298 0.000 1.286 270 Q CB -2.056 26.459 28.738 -0.370 0.000 1.615 270 Q HN 0.875 nan 8.270 nan 0.000 0.621 271 C N -4.873 114.488 119.300 0.101 0.000 3.724 271 C HA 0.658 5.141 4.460 0.038 0.000 0.325 271 C C 1.070 176.099 174.990 0.065 0.000 2.763 271 C CA -0.386 58.686 59.018 0.090 0.000 1.574 271 C CB -0.310 27.468 27.740 0.062 0.000 3.199 271 C HN 0.477 nan 8.230 nan 0.000 0.384 272 G N 0.238 109.071 108.800 0.055 0.000 2.849 272 G HA2 0.614 4.597 3.960 0.038 0.000 0.174 272 G HA3 0.614 4.597 3.960 0.038 0.000 0.174 272 G C -1.235 173.469 174.900 -0.326 0.000 1.370 272 G CA -0.309 44.587 45.100 -0.339 0.000 1.040 272 G HN 0.753 nan 8.290 nan 0.000 0.582 273 H N -2.114 116.494 119.070 -0.770 0.000 2.856 273 H HA 0.576 5.154 4.556 0.038 0.000 0.355 273 H C -1.901 173.243 175.328 -0.307 0.000 1.079 273 H CA -0.874 54.968 56.048 -0.343 0.000 1.240 273 H CB 1.193 30.822 29.762 -0.221 0.000 1.701 273 H HN 0.358 nan 8.280 nan 0.000 0.527 274 Y N 2.275 122.294 120.300 -0.469 0.000 2.419 274 Y HA 0.530 5.103 4.550 0.039 0.000 0.328 274 Y C 0.414 176.050 175.900 -0.440 0.000 1.162 274 Y CA 0.065 58.025 58.100 -0.234 0.000 1.174 274 Y CB 2.201 40.715 38.460 0.091 0.000 1.228 274 Y HN 0.775 nan 8.280 nan 0.000 0.473 275 T N -1.624 112.972 114.554 0.071 0.000 2.932 275 T HA 0.309 4.681 4.350 0.038 0.000 0.318 275 T C -1.689 173.121 174.700 0.184 0.000 1.265 275 T CA -0.930 61.218 62.100 0.079 0.000 1.036 275 T CB 1.359 70.262 68.868 0.058 0.000 1.209 275 T HN 0.669 nan 8.240 nan 0.000 0.484 276 H N 1.733 120.852 119.070 0.081 0.000 2.473 276 H HA 0.695 5.274 4.556 0.039 0.000 0.327 276 H C -0.743 174.616 175.328 0.051 0.000 1.105 276 H CA -1.103 54.991 56.048 0.077 0.000 1.280 276 H CB 0.654 30.456 29.762 0.066 0.000 1.450 276 H HN 0.574 nan 8.280 nan 0.000 0.492 277 I N 4.680 124.940 120.570 -0.517 0.000 2.436 277 I HA 0.297 4.490 4.170 0.038 0.000 0.289 277 I C 0.409 176.302 176.117 -0.374 0.000 1.010 277 I CA -0.313 60.774 61.300 -0.356 0.000 1.098 277 I CB 0.955 38.728 38.000 -0.377 0.000 1.266 277 I HN 0.712 nan 8.210 nan 0.000 0.434 278 T N 3.860 118.318 114.554 -0.160 0.000 2.598 278 T HA 0.936 5.309 4.350 0.038 0.000 0.289 278 T C -1.836 172.743 174.700 -0.201 0.000 1.056 278 T CA -0.296 61.708 62.100 -0.160 0.000 1.088 278 T CB 2.055 70.881 68.868 -0.071 0.000 1.519 278 T HN 0.831 nan 8.240 nan 0.000 0.488 279 A N 0.686 123.287 122.820 -0.366 0.000 2.582 279 A HA 0.691 5.034 4.320 0.038 0.000 0.297 279 A C -0.355 176.908 177.584 -0.534 0.000 1.059 279 A CA -0.420 51.338 52.037 -0.464 0.000 0.705 279 A CB 1.633 20.438 19.000 -0.324 0.000 1.279 279 A HN 0.852 nan 8.150 nan 0.000 0.404 280 K N 0.069 120.061 120.400 -0.680 0.000 3.959 280 K HA 0.202 4.545 4.320 0.038 0.000 0.251 280 K C 1.347 177.822 176.600 -0.208 0.000 1.293 280 K CA 0.456 56.488 56.287 -0.426 0.000 1.563 280 K CB 0.110 32.335 32.500 -0.459 0.000 2.393 280 K HN 0.697 nan 8.250 nan 0.000 0.488 281 E N 0.646 120.795 120.200 -0.085 0.000 2.299 281 E HA -0.024 4.349 4.350 0.038 0.000 0.193 281 E C 0.434 177.055 176.600 0.034 0.000 0.998 281 E CA 0.811 57.215 56.400 0.007 0.000 0.851 281 E CB 0.593 30.333 29.700 0.066 0.000 0.795 281 E HN 0.236 nan 8.360 nan 0.000 0.492 282 T N -0.487 114.109 114.554 0.070 0.000 2.731 282 T HA 0.471 4.844 4.350 0.038 0.000 0.300 282 T C -1.202 173.572 174.700 0.124 0.000 1.283 282 T CA -0.770 61.402 62.100 0.120 0.000 1.005 282 T CB 0.701 69.680 68.868 0.185 0.000 1.420 282 T HN 0.065 nan 8.240 nan 0.000 0.503 283 L N 2.617 123.946 121.223 0.177 0.000 2.416 283 L HA 0.370 4.733 4.340 0.038 0.000 0.272 283 L C -0.886 176.231 176.870 0.411 0.000 1.161 283 L CA -0.410 54.548 54.840 0.196 0.000 0.845 283 L CB 0.196 42.374 42.059 0.199 0.000 1.119 283 L HN 0.577 nan 8.230 nan 0.000 0.464 284 Y N 2.333 122.646 120.300 0.022 0.000 2.364 284 Y HA 0.435 5.008 4.550 0.038 0.000 0.340 284 Y C 0.053 175.957 175.900 0.006 0.000 0.975 284 Y CA -1.309 56.806 58.100 0.025 0.000 1.089 284 Y CB 1.609 40.086 38.460 0.028 0.000 1.192 284 Y HN 0.465 nan 8.280 nan 0.000 0.454 285 R N 4.422 125.021 120.500 0.164 0.000 2.275 285 R HA 0.604 4.967 4.340 0.038 0.000 0.326 285 R C -1.522 174.858 176.300 0.132 0.000 0.973 285 R CA -0.294 55.867 56.100 0.101 0.000 0.854 285 R CB 0.227 30.585 30.300 0.097 0.000 1.156 285 R HN 0.721 nan 8.270 nan 0.000 0.487 286 I N 3.552 124.225 120.570 0.171 0.000 2.321 286 I HA 0.174 4.367 4.170 0.038 0.000 0.291 286 I C -0.413 175.818 176.117 0.190 0.000 0.998 286 I CA -0.385 61.027 61.300 0.187 0.000 1.227 286 I CB 1.633 39.771 38.000 0.230 0.000 1.368 286 I HN 0.547 nan 8.210 nan 0.000 0.466 287 D N 5.821 126.340 120.400 0.199 0.000 2.412 287 D HA 0.441 5.103 4.640 0.038 0.000 0.276 287 D C 0.569 177.024 176.300 0.257 0.000 1.196 287 D CA 0.410 54.558 54.000 0.246 0.000 0.905 287 D CB 0.635 41.605 40.800 0.283 0.000 1.081 287 D HN 0.776 nan 8.370 nan 0.000 0.502 288 G N 2.735 111.641 108.800 0.177 0.000 2.601 288 G HA2 -0.321 3.662 3.960 0.038 0.000 0.306 288 G HA3 -0.321 3.662 3.960 0.038 0.000 0.306 288 G C 1.100 176.002 174.900 0.004 0.000 1.172 288 G CA 0.552 45.711 45.100 0.099 0.000 0.966 288 G HN 1.101 nan 8.290 nan 0.000 0.542 289 A N 0.415 123.156 122.820 -0.132 0.000 2.275 289 A HA 0.459 4.801 4.320 0.038 0.000 0.212 289 A C 0.792 178.211 177.584 -0.276 0.000 1.201 289 A CA 0.740 52.646 52.037 -0.218 0.000 0.843 289 A CB -0.210 18.620 19.000 -0.283 0.000 0.873 289 A HN 0.670 nan 8.150 nan 0.000 0.492 290 H N -0.737 118.357 119.070 0.040 0.000 2.463 290 H HA 0.576 5.155 4.556 0.039 0.000 0.332 290 H C -1.166 174.180 175.328 0.029 0.000 1.127 290 H CA -0.556 55.509 56.048 0.028 0.000 1.238 290 H CB 1.767 31.550 29.762 0.034 0.000 1.478 290 H HN 0.234 nan 8.280 nan 0.000 0.499 291 L N 1.540 122.837 121.223 0.124 0.000 2.422 291 L HA 0.466 4.829 4.340 0.038 0.000 0.264 291 L C -0.814 176.064 176.870 0.013 0.000 0.984 291 L CA -0.183 54.681 54.840 0.040 0.000 0.819 291 L CB 2.449 44.478 42.059 -0.050 0.000 1.330 291 L HN 0.571 nan 8.230 nan 0.000 0.410 292 T N 3.498 118.052 114.554 0.000 0.000 2.928 292 T HA 0.472 4.844 4.350 0.038 0.000 0.296 292 T C -0.912 173.778 174.700 -0.017 0.000 1.000 292 T CA -0.729 61.373 62.100 0.002 0.000 0.989 292 T CB 1.372 70.269 68.868 0.048 0.000 1.005 292 T HN 0.493 nan 8.240 nan 0.000 0.442 293 K N 4.072 124.447 120.400 -0.041 0.000 2.185 293 K HA 0.721 5.064 4.320 0.038 0.000 0.269 293 K C -0.156 176.482 176.600 0.064 0.000 0.987 293 K CA -0.605 55.677 56.287 -0.009 0.000 0.865 293 K CB 1.365 33.820 32.500 -0.075 0.000 1.090 293 K HN 0.626 nan 8.250 nan 0.000 0.450 294 M N -0.901 118.772 119.600 0.121 0.000 2.593 294 M HA 0.326 4.829 4.480 0.038 0.000 0.290 294 M C 0.380 176.757 176.300 0.129 0.000 1.244 294 M CA -0.770 54.601 55.300 0.119 0.000 0.857 294 M CB 1.970 34.657 32.600 0.145 0.000 1.738 294 M HN 0.423 nan 8.290 nan 0.000 0.461 295 S N -1.062 114.699 115.700 0.103 0.000 2.478 295 S HA 0.255 4.748 4.470 0.038 0.000 0.222 295 S C 0.150 174.813 174.600 0.105 0.000 1.008 295 S CA 0.103 58.359 58.200 0.094 0.000 0.928 295 S CB -0.115 63.125 63.200 0.067 0.000 0.781 295 S HN 0.804 nan 8.310 nan 0.000 0.518 296 E N -0.705 119.564 120.200 0.114 0.000 2.383 296 E HA 0.571 4.943 4.350 0.038 0.000 0.275 296 E C -2.114 174.588 176.600 0.170 0.000 0.918 296 E CA -0.819 55.653 56.400 0.120 0.000 0.764 296 E CB 2.189 31.926 29.700 0.061 0.000 1.252 296 E HN 0.323 nan 8.360 nan 0.000 0.449 297 Y N 1.379 121.702 120.300 0.038 0.000 2.457 297 Y HA 0.490 5.063 4.550 0.039 0.000 0.343 297 Y C -1.563 174.336 175.900 -0.001 0.000 0.994 297 Y CA -0.642 57.476 58.100 0.031 0.000 1.031 297 Y CB 1.660 40.151 38.460 0.053 0.000 1.246 297 Y HN 0.379 nan 8.280 nan 0.000 0.449 298 K N 4.481 124.313 120.400 -0.947 0.000 2.656 298 K HA 0.651 4.994 4.320 0.038 0.000 0.253 298 K C -1.397 174.720 176.600 -0.805 0.000 1.002 298 K CA -0.335 55.572 56.287 -0.634 0.000 0.880 298 K CB 1.138 33.466 32.500 -0.286 0.000 1.232 298 K HN 0.989 nan 8.250 nan 0.000 0.456 299 G N 2.450 110.900 108.800 -0.583 0.000 2.606 299 G HA2 0.427 4.410 3.960 0.038 0.000 0.300 299 G HA3 0.427 4.410 3.960 0.038 0.000 0.300 299 G C -3.075 171.882 174.900 0.095 0.000 1.360 299 G CA -0.862 44.110 45.100 -0.214 0.000 0.783 299 G HN 0.295 nan 8.290 nan 0.000 0.484 300 P HA 0.292 nan 4.420 nan 0.000 0.268 300 P C -0.297 177.112 177.300 0.180 0.000 1.485 300 P CA 0.067 63.251 63.100 0.141 0.000 1.102 300 P CB 0.726 32.497 31.700 0.118 0.000 1.501 301 V N 4.132 124.142 119.914 0.161 0.000 2.481 301 V HA 0.259 4.402 4.120 0.038 0.000 0.286 301 V C 1.632 177.744 176.094 0.031 0.000 1.042 301 V CA 0.026 62.395 62.300 0.114 0.000 0.928 301 V CB 1.269 33.148 31.823 0.094 0.000 0.986 301 V HN 0.494 nan 8.190 nan 0.000 0.462 302 T N -1.139 113.450 114.554 0.059 0.000 2.964 302 T HA 0.259 4.632 4.350 0.038 0.000 0.249 302 T C 0.102 174.803 174.700 0.003 0.000 1.000 302 T CA -0.069 62.049 62.100 0.029 0.000 0.992 302 T CB 0.436 69.347 68.868 0.071 0.000 1.087 302 T HN 0.591 nan 8.240 nan 0.000 0.489 303 D N 1.025 121.435 120.400 0.017 0.000 2.879 303 D HA 0.602 5.265 4.640 0.038 0.000 0.236 303 D C -1.399 174.838 176.300 -0.105 0.000 1.171 303 D CA -0.341 53.615 54.000 -0.072 0.000 0.868 303 D CB 3.140 43.919 40.800 -0.036 0.000 1.598 303 D HN 0.038 nan 8.370 nan 0.000 0.497 304 V N 2.134 121.921 119.914 -0.211 0.000 2.623 304 V HA 0.438 4.580 4.120 0.038 0.000 0.304 304 V C -0.789 175.128 176.094 -0.294 0.000 1.054 304 V CA -0.766 61.422 62.300 -0.188 0.000 0.882 304 V CB 1.485 33.199 31.823 -0.181 0.000 1.002 304 V HN 0.373 nan 8.190 nan 0.000 0.424 305 F N 3.677 123.565 119.950 -0.103 0.000 2.425 305 F HA 0.748 5.298 4.527 0.039 0.000 0.331 305 F C -0.331 175.377 175.800 -0.155 0.000 1.085 305 F CA -0.483 57.518 58.000 0.002 0.000 1.028 305 F CB 1.544 40.560 39.000 0.028 0.000 1.177 305 F HN 0.354 nan 8.300 nan 0.000 0.487 306 Y N 0.554 121.016 120.300 0.270 0.000 2.524 306 Y HA 0.357 4.930 4.550 0.038 0.000 0.347 306 Y C -0.299 175.717 175.900 0.195 0.000 1.005 306 Y CA -1.395 56.822 58.100 0.195 0.000 1.025 306 Y CB 1.920 40.440 38.460 0.099 0.000 1.275 306 Y HN 0.414 nan 8.280 nan 0.000 0.460 307 K N 1.780 122.376 120.400 0.327 0.000 2.218 307 K HA 0.399 4.742 4.320 0.038 0.000 0.276 307 K C -0.873 175.874 176.600 0.244 0.000 1.022 307 K CA -0.155 56.283 56.287 0.253 0.000 0.946 307 K CB 1.014 33.615 32.500 0.169 0.000 1.000 307 K HN 0.744 nan 8.250 nan 0.000 0.468 308 E N 0.998 121.318 120.200 0.199 0.000 2.413 308 E HA 0.287 4.660 4.350 0.038 0.000 0.277 308 E C -0.719 175.955 176.600 0.124 0.000 0.958 308 E CA -0.482 56.020 56.400 0.169 0.000 0.779 308 E CB 1.789 31.566 29.700 0.128 0.000 1.278 308 E HN 0.694 nan 8.360 nan 0.000 0.456 309 T N -1.231 113.393 114.554 0.118 0.000 3.388 309 T HA 0.395 4.767 4.350 0.038 0.000 0.254 309 T C 0.081 174.829 174.700 0.080 0.000 1.002 309 T CA 0.303 62.454 62.100 0.085 0.000 1.164 309 T CB 0.112 69.027 68.868 0.079 0.000 1.184 309 T HN 0.359 nan 8.240 nan 0.000 0.399 310 S N -0.156 115.607 115.700 0.106 0.000 2.563 310 S HA 0.599 5.092 4.470 0.038 0.000 0.279 310 S C -2.375 172.320 174.600 0.157 0.000 1.155 310 S CA -0.802 57.459 58.200 0.102 0.000 0.928 310 S CB 1.386 64.617 63.200 0.052 0.000 1.107 310 S HN 0.567 nan 8.310 nan 0.000 0.462 311 Y N 2.709 123.025 120.300 0.026 0.000 2.477 311 Y HA 0.740 5.313 4.550 0.038 0.000 0.347 311 Y C -0.863 175.036 175.900 -0.002 0.000 0.981 311 Y CA -0.187 57.919 58.100 0.010 0.000 1.033 311 Y CB 2.277 40.743 38.460 0.010 0.000 1.245 311 Y HN 0.618 nan 8.280 nan 0.000 0.455 312 T N 3.645 117.621 114.554 -0.964 0.000 2.952 312 T HA 0.341 4.714 4.350 0.038 0.000 0.305 312 T C -0.713 173.458 174.700 -0.882 0.000 1.064 312 T CA -0.881 60.805 62.100 -0.689 0.000 1.008 312 T CB 1.335 70.017 68.868 -0.310 0.000 1.078 312 T HN 0.702 nan 8.240 nan 0.000 0.459 313 T N 1.038 115.313 114.554 -0.465 0.000 2.734 313 T HA 0.193 4.566 4.350 0.038 0.000 0.314 313 T C 0.899 175.518 174.700 -0.135 0.000 1.057 313 T CA -0.376 61.607 62.100 -0.195 0.000 1.047 313 T CB 0.209 69.121 68.868 0.073 0.000 0.991 313 T HN 0.604 nan 8.240 nan 0.000 0.540 314 T N 0.259 114.783 114.554 -0.050 0.000 3.084 314 T HA 0.265 4.638 4.350 0.038 0.000 0.270 314 T C 1.071 175.758 174.700 -0.022 0.000 1.008 314 T CA -0.473 61.602 62.100 -0.042 0.000 0.900 314 T CB -0.553 68.297 68.868 -0.031 0.000 1.084 314 T HN 0.661 nan 8.240 nan 0.000 0.538 315 I N 0.000 120.571 120.570 0.001 0.000 2.984 315 I HA 0.000 4.193 4.170 0.038 0.000 0.288 315 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 315 I CB 0.000 38.039 38.000 0.065 0.000 1.214 315 I HN 0.000 nan 8.210 nan 0.000 0.494