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 2fa0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKNVGILAMD IYFPPTCVQQ EALEAHDGAS KGKYTIGLGQ DCLAFCTELE DATA SEQUENCE DVISMSFNAV TSLLEKYKID PKQIGRLEVG SETVIDKSKS IKTFLMQLFE DATA SEQUENCE KCGNTDVEGV DSTNACYGGT AALLNCVNWV ESNSWDGRYG LVICTDSAVY DATA SEQUENCE AEGPARPTGG AAAIAMLIGP DAPIVFESKL RGSHMAHVYD FYKPNLASEY DATA SEQUENCE PVVDGKLSQT CYLMALDSCY KHLCNKFEKL EGKEFSINDA DYFVFHSPYN DATA SEQUENCE KLVQKSFARL LYNDFLRNAS SIDEAAKEKF TPYSSLSLDE SYQSRDLEKV DATA SEQUENCE SQQLAKTYYD AKVQPTTLVP KQVGNMYTAS LYAAFASLVH NKHSDLAGKR DATA SEQUENCE VVMFSYGSGS TATMFSLRLC ENQSPFSLSN IASVMDVGGK LKARHEYAPE DATA SEQUENCE KFVETMKLME HRYGAKEFVT SKEGILDLLA PGTYYLKEVD SLYRRFYGKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.498 177.584 -0.144 0.000 1.274 2 A CA 0.000 51.946 52.037 -0.151 0.000 0.836 2 A CB 0.000 18.722 19.000 -0.463 0.000 0.831 3 K N 1.813 122.162 120.400 -0.084 0.000 2.118 3 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 3 K C -0.028 176.543 176.600 -0.048 0.000 0.961 3 K CA -0.789 55.468 56.287 -0.049 0.000 0.876 3 K CB 0.797 33.292 32.500 -0.008 0.000 1.077 3 K HN 0.724 nan 8.250 nan 0.000 0.440 4 N N 0.021 118.708 118.700 -0.023 0.000 2.686 4 N HA -0.172 4.567 4.740 -0.000 0.000 0.261 4 N C -0.631 174.874 175.510 -0.009 0.000 1.001 4 N CA 0.434 53.487 53.050 0.006 0.000 0.764 4 N CB -1.240 37.264 38.487 0.029 0.000 0.898 4 N HN 0.238 nan 8.380 nan 0.000 0.544 5 V N -0.385 119.499 119.914 -0.049 0.000 2.583 5 V HA 0.718 4.838 4.120 -0.000 0.000 0.287 5 V C 1.386 177.493 176.094 0.021 0.000 1.051 5 V CA 0.783 63.028 62.300 -0.092 0.000 1.010 5 V CB 1.449 33.134 31.823 -0.230 0.000 0.988 5 V HN 0.699 nan 8.190 nan 0.000 0.478 6 G N 4.193 113.012 108.800 0.032 0.000 2.512 6 G HA2 0.360 4.320 3.960 -0.000 0.000 0.186 6 G HA3 0.360 4.320 3.960 -0.000 0.000 0.186 6 G C -1.225 173.715 174.900 0.066 0.000 1.189 6 G CA -0.817 44.389 45.100 0.177 0.000 0.994 6 G HN 0.502 nan 8.290 nan 0.000 0.506 7 I N 2.181 122.808 120.570 0.094 0.000 2.315 7 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 7 I C 0.908 177.006 176.117 -0.032 0.000 1.006 7 I CA -0.289 61.024 61.300 0.022 0.000 1.265 7 I CB 1.579 39.621 38.000 0.069 0.000 1.387 7 I HN 0.310 nan 8.210 nan 0.000 0.475 8 L N 5.983 127.094 121.223 -0.187 0.000 2.298 8 L HA 0.382 4.722 4.340 -0.000 0.000 0.209 8 L C 0.831 177.556 176.870 -0.242 0.000 1.084 8 L CA 0.342 54.971 54.840 -0.353 0.000 0.816 8 L CB 0.038 41.550 42.059 -0.912 0.000 0.967 8 L HN 0.745 nan 8.230 nan 0.000 0.460 9 A N -0.335 122.289 122.820 -0.326 0.000 2.610 9 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 9 A C -1.341 176.025 177.584 -0.362 0.000 1.086 9 A CA -0.409 51.277 52.037 -0.586 0.000 0.677 9 A CB 1.986 20.268 19.000 -1.198 0.000 1.278 9 A HN -0.026 nan 8.150 nan 0.000 0.414 10 M N 1.118 120.566 119.600 -0.253 0.000 2.426 10 M HA 0.531 5.011 4.480 -0.000 0.000 0.289 10 M C -2.620 173.837 176.300 0.263 0.000 1.168 10 M CA -0.297 55.047 55.300 0.074 0.000 0.933 10 M CB 2.117 34.822 32.600 0.175 0.000 1.750 10 M HN 0.822 nan 8.290 nan 0.000 0.494 11 D N 2.644 123.171 120.400 0.212 0.000 2.583 11 D HA 0.677 5.317 4.640 -0.000 0.000 0.248 11 D C -1.840 174.567 176.300 0.178 0.000 1.209 11 D CA -0.200 53.930 54.000 0.216 0.000 0.848 11 D CB 2.992 43.928 40.800 0.225 0.000 1.431 11 D HN 0.749 nan 8.370 nan 0.000 0.436 12 I N 0.989 121.659 120.570 0.166 0.000 2.969 12 I HA 0.592 4.762 4.170 -0.000 0.000 0.307 12 I C -2.002 174.215 176.117 0.166 0.000 1.149 12 I CA -0.828 60.579 61.300 0.178 0.000 1.008 12 I CB 2.321 40.438 38.000 0.194 0.000 1.232 12 I HN 0.403 nan 8.210 nan 0.000 0.435 13 Y N 6.445 126.766 120.300 0.036 0.000 2.442 13 Y HA 0.574 5.123 4.550 -0.001 0.000 0.330 13 Y C -1.842 174.083 175.900 0.043 0.000 1.100 13 Y CA -0.913 57.140 58.100 -0.079 0.000 1.034 13 Y CB 1.547 39.992 38.460 -0.026 0.000 1.285 13 Y HN 0.452 nan 8.280 nan 0.000 0.440 14 F N 4.135 123.634 119.950 -0.751 0.000 2.599 14 F HA 0.917 5.442 4.527 -0.002 0.000 0.311 14 F C -3.131 172.202 175.800 -0.779 0.000 1.076 14 F CA -3.269 54.418 58.000 -0.520 0.000 0.937 14 F CB 1.045 39.892 39.000 -0.255 0.000 1.282 14 F HN 0.189 nan 8.300 nan 0.000 0.460 15 P HA 0.185 nan 4.420 nan 0.000 0.271 15 P C -2.099 175.150 177.300 -0.084 0.000 1.216 15 P CA -1.329 61.704 63.100 -0.112 0.000 0.776 15 P CB 0.505 32.177 31.700 -0.047 0.000 0.881 16 P HA -0.064 nan 4.420 nan 0.000 0.229 16 P C 0.038 177.281 177.300 -0.094 0.000 1.160 16 P CA 0.922 63.991 63.100 -0.052 0.000 0.777 16 P CB -0.233 31.456 31.700 -0.017 0.000 0.814 17 T N -0.037 114.360 114.554 -0.261 0.000 2.851 17 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 17 T C 0.529 174.703 174.700 -0.877 0.000 0.977 17 T CA -0.571 61.189 62.100 -0.566 0.000 1.126 17 T CB 0.039 68.385 68.868 -0.871 0.000 0.916 17 T HN 0.323 nan 8.240 nan 0.000 0.529 18 C N 0.421 119.419 119.300 -0.503 0.000 3.321 18 C HA 0.869 5.328 4.460 -0.000 0.000 0.329 18 C C -0.653 174.473 174.990 0.227 0.000 1.394 18 C CA -1.024 57.931 59.018 -0.106 0.000 1.291 18 C CB 1.145 28.830 27.740 -0.092 0.000 1.606 18 C HN 0.942 nan 8.230 nan 0.000 0.463 19 V N 1.929 121.907 119.914 0.107 0.000 2.577 19 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 19 V C -0.766 175.283 176.094 -0.076 0.000 1.042 19 V CA 0.145 62.424 62.300 -0.034 0.000 0.872 19 V CB 1.896 33.465 31.823 -0.423 0.000 0.998 19 V HN 0.965 nan 8.190 nan 0.000 0.423 20 Q N 4.291 124.082 119.800 -0.014 0.000 2.300 20 Q HA 0.150 4.490 4.340 -0.000 0.000 0.280 20 Q C 0.906 176.900 176.000 -0.010 0.000 1.033 20 Q CA 0.179 55.977 55.803 -0.007 0.000 0.903 20 Q CB 1.327 30.077 28.738 0.019 0.000 1.195 20 Q HN 0.732 nan 8.270 nan 0.000 0.386 21 Q N 2.162 121.964 119.800 0.004 0.000 2.084 21 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 21 Q C 1.622 177.690 176.000 0.114 0.000 0.978 21 Q CA 1.567 57.413 55.803 0.071 0.000 0.844 21 Q CB 0.083 28.869 28.738 0.080 0.000 0.898 21 Q HN 0.746 nan 8.270 nan 0.000 0.426 22 E N 0.649 120.880 120.200 0.052 0.000 2.038 22 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 22 E C 1.945 178.562 176.600 0.028 0.000 1.000 22 E CA 1.344 57.757 56.400 0.022 0.000 0.803 22 E CB -0.153 29.552 29.700 0.009 0.000 0.750 22 E HN 0.278 nan 8.360 nan 0.000 0.448 23 A N 0.695 123.539 122.820 0.040 0.000 1.948 23 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 23 A C 2.176 179.815 177.584 0.092 0.000 1.177 23 A CA 1.665 53.737 52.037 0.057 0.000 0.636 23 A CB -0.731 18.303 19.000 0.056 0.000 0.815 23 A HN 0.428 nan 8.150 nan 0.000 0.449 24 L N -0.497 120.787 121.223 0.102 0.000 2.049 24 L HA -0.066 4.274 4.340 -0.000 0.000 0.203 24 L C 2.236 179.242 176.870 0.227 0.000 1.074 24 L CA 2.190 57.131 54.840 0.169 0.000 0.749 24 L CB -0.616 41.524 42.059 0.135 0.000 0.907 24 L HN 0.495 nan 8.230 nan 0.000 0.439 25 E N -0.353 119.909 120.200 0.104 0.000 2.136 25 E HA -0.376 3.973 4.350 -0.000 0.000 0.208 25 E C 2.040 178.586 176.600 -0.089 0.000 1.035 25 E CA 1.606 57.850 56.400 -0.259 0.000 0.838 25 E CB -0.354 29.125 29.700 -0.368 0.000 0.748 25 E HN 0.686 nan 8.360 nan 0.000 0.459 26 A N 1.209 124.023 122.820 -0.009 0.000 1.835 26 A HA -0.262 4.058 4.320 -0.000 0.000 0.215 26 A C 2.067 179.687 177.584 0.060 0.000 1.199 26 A CA 1.834 53.877 52.037 0.010 0.000 0.615 26 A CB -1.047 17.966 19.000 0.021 0.000 0.838 26 A HN 0.442 nan 8.150 nan 0.000 0.444 27 H N 0.630 119.720 119.070 0.033 0.000 2.272 27 H HA -0.220 4.336 4.556 -0.000 0.000 0.289 27 H C 1.256 176.617 175.328 0.054 0.000 1.100 27 H CA 2.437 58.520 56.048 0.058 0.000 1.209 27 H CB -0.461 29.361 29.762 0.100 0.000 1.348 27 H HN 0.405 nan 8.280 nan 0.000 0.481 28 D N -0.245 120.349 120.400 0.323 0.000 2.310 28 D HA 0.019 4.659 4.640 -0.000 0.000 0.212 28 D C 1.364 177.705 176.300 0.068 0.000 0.965 28 D CA 1.194 55.345 54.000 0.251 0.000 0.879 28 D CB -0.620 40.375 40.800 0.326 0.000 0.921 28 D HN 0.696 nan 8.370 nan 0.000 0.510 29 G N 0.369 109.174 108.800 0.008 0.000 2.272 29 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.280 29 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.280 29 G C 0.469 175.340 174.900 -0.049 0.000 1.067 29 G CA 0.332 45.413 45.100 -0.030 0.000 0.902 29 G HN 0.613 nan 8.290 nan 0.000 0.500 30 A N -0.394 122.365 122.820 -0.102 0.000 2.257 30 A HA 0.919 5.239 4.320 -0.000 0.000 0.290 30 A C 1.023 178.500 177.584 -0.178 0.000 1.201 30 A CA 0.616 52.545 52.037 -0.180 0.000 0.863 30 A CB 0.528 19.277 19.000 -0.417 0.000 1.256 30 A HN 1.868 nan 8.150 nan 0.000 0.506 31 S N -0.855 114.735 115.700 -0.183 0.000 2.617 31 S HA 0.349 4.819 4.470 -0.000 0.000 0.283 31 S C 0.887 175.394 174.600 -0.156 0.000 1.189 31 S CA -0.159 57.960 58.200 -0.136 0.000 1.036 31 S CB 1.366 64.506 63.200 -0.099 0.000 1.014 31 S HN 0.870 nan 8.310 nan 0.000 0.522 32 K N 1.505 121.839 120.400 -0.110 0.000 2.097 32 K HA -0.285 4.034 4.320 -0.000 0.000 0.223 32 K C 1.765 178.304 176.600 -0.102 0.000 1.049 32 K CA 2.305 58.536 56.287 -0.093 0.000 0.956 32 K CB -1.552 30.910 32.500 -0.063 0.000 0.746 32 K HN 0.705 nan 8.250 nan 0.000 0.461 33 G N 0.573 109.317 108.800 -0.094 0.000 2.464 33 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.217 33 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.217 33 G C 1.406 176.252 174.900 -0.090 0.000 1.138 33 G CA 0.555 45.608 45.100 -0.078 0.000 0.793 33 G HN 0.385 nan 8.290 nan 0.000 0.539 34 K N -0.361 119.949 120.400 -0.149 0.000 2.044 34 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 34 K C 2.055 178.683 176.600 0.047 0.000 1.049 34 K CA 1.594 57.815 56.287 -0.110 0.000 0.927 34 K CB -0.280 32.105 32.500 -0.191 0.000 0.713 34 K HN 0.597 nan 8.250 nan 0.000 0.443 35 Y N -0.897 119.368 120.300 -0.059 0.000 2.301 35 Y HA -0.081 4.468 4.550 -0.001 0.000 0.295 35 Y C 2.696 178.567 175.900 -0.049 0.000 1.119 35 Y CA 0.650 58.712 58.100 -0.065 0.000 1.162 35 Y CB -0.208 38.216 38.460 -0.059 0.000 1.046 35 Y HN 0.224 nan 8.280 nan 0.000 0.538 36 T N -1.805 112.799 114.554 0.085 0.000 3.023 36 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 36 T C 1.375 176.088 174.700 0.020 0.000 1.093 36 T CA 0.848 62.974 62.100 0.043 0.000 1.129 36 T CB -0.091 68.789 68.868 0.020 0.000 0.899 36 T HN 0.115 nan 8.240 nan 0.000 0.491 37 I N 0.824 121.398 120.570 0.007 0.000 3.673 37 I HA 0.355 4.524 4.170 -0.000 0.000 0.281 37 I C 2.798 178.911 176.117 -0.007 0.000 1.182 37 I CA 0.719 62.015 61.300 -0.007 0.000 1.391 37 I CB -1.518 36.468 38.000 -0.023 0.000 1.383 37 I HN 0.371 nan 8.210 nan 0.000 0.456 38 G N 1.818 110.613 108.800 -0.008 0.000 2.459 38 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 38 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 38 G C 1.687 176.575 174.900 -0.021 0.000 1.183 38 G CA 0.775 45.864 45.100 -0.019 0.000 0.776 38 G HN 0.286 nan 8.290 nan 0.000 0.552 39 L N -0.189 121.029 121.223 -0.008 0.000 2.354 39 L HA 0.277 4.617 4.340 -0.000 0.000 0.212 39 L C 1.936 178.865 176.870 0.098 0.000 1.091 39 L CA 0.471 55.300 54.840 -0.018 0.000 0.828 39 L CB -0.113 41.895 42.059 -0.085 0.000 0.973 39 L HN 0.419 nan 8.230 nan 0.000 0.461 40 G N 0.832 109.666 108.800 0.057 0.000 2.225 40 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.264 40 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.264 40 G C -0.075 174.854 174.900 0.050 0.000 1.060 40 G CA -0.133 44.995 45.100 0.047 0.000 0.833 40 G HN 0.256 nan 8.290 nan 0.000 0.498 41 Q N -0.697 119.132 119.800 0.049 0.000 2.301 41 Q HA 0.527 4.867 4.340 -0.000 0.000 0.267 41 Q C 0.404 176.418 176.000 0.023 0.000 1.035 41 Q CA -0.723 55.099 55.803 0.031 0.000 0.856 41 Q CB 1.773 30.523 28.738 0.019 0.000 1.337 41 Q HN 0.245 nan 8.270 nan 0.000 0.450 42 D N -0.400 119.999 120.400 -0.001 0.000 2.525 42 D HA 0.112 4.751 4.640 -0.000 0.000 0.248 42 D C 0.057 176.347 176.300 -0.017 0.000 1.000 42 D CA 0.526 54.523 54.000 -0.005 0.000 0.923 42 D CB 0.800 41.591 40.800 -0.014 0.000 1.101 42 D HN 0.375 nan 8.370 nan 0.000 0.493 43 C N 1.200 120.474 119.300 -0.044 0.000 2.931 43 C HA 0.588 5.048 4.460 -0.000 0.000 0.370 43 C C -1.651 173.285 174.990 -0.090 0.000 1.071 43 C CA -0.894 58.086 59.018 -0.065 0.000 1.266 43 C CB 0.254 27.953 27.740 -0.068 0.000 1.691 43 C HN 0.256 nan 8.230 nan 0.000 0.511 44 L N 5.970 127.138 121.223 -0.091 0.000 2.319 44 L HA 0.778 5.118 4.340 -0.000 0.000 0.281 44 L C 0.279 177.145 176.870 -0.006 0.000 1.005 44 L CA -0.031 54.765 54.840 -0.074 0.000 0.828 44 L CB 1.293 43.277 42.059 -0.125 0.000 1.227 44 L HN 0.947 nan 8.230 nan 0.000 0.415 45 A N 4.988 127.785 122.820 -0.038 0.000 2.327 45 A HA 0.693 5.013 4.320 -0.000 0.000 0.283 45 A C -0.895 176.737 177.584 0.080 0.000 1.127 45 A CA -0.316 51.675 52.037 -0.077 0.000 0.810 45 A CB 0.383 19.303 19.000 -0.133 0.000 1.066 45 A HN 0.687 nan 8.150 nan 0.000 0.492 46 F N -0.699 119.255 119.950 0.007 0.000 2.591 46 F HA 0.550 5.077 4.527 0.000 0.000 0.309 46 F C -0.620 175.217 175.800 0.060 0.000 1.098 46 F CA -1.465 56.572 58.000 0.062 0.000 0.937 46 F CB 0.242 39.333 39.000 0.153 0.000 1.250 46 F HN 0.422 nan 8.300 nan 0.000 0.447 47 C N 2.777 122.205 119.300 0.214 0.000 2.651 47 C HA 0.424 4.884 4.460 -0.000 0.000 0.410 47 C C 1.330 176.493 174.990 0.287 0.000 1.372 47 C CA -0.008 59.127 59.018 0.194 0.000 1.707 47 C CB -1.022 26.834 27.740 0.194 0.000 2.501 47 C HN 0.985 nan 8.230 nan 0.000 0.598 48 T N 0.136 114.830 114.554 0.233 0.000 2.793 48 T HA 0.137 4.487 4.350 -0.000 0.000 0.299 48 T C 1.142 175.977 174.700 0.226 0.000 1.038 48 T CA -0.267 61.988 62.100 0.258 0.000 0.948 48 T CB 0.534 69.536 68.868 0.223 0.000 1.231 48 T HN 0.767 nan 8.240 nan 0.000 0.538 49 E N -0.654 119.677 120.200 0.217 0.000 2.209 49 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 49 E C 1.655 178.409 176.600 0.257 0.000 0.993 49 E CA 0.648 57.182 56.400 0.224 0.000 0.819 49 E CB -0.201 29.620 29.700 0.202 0.000 0.745 49 E HN 0.479 nan 8.360 nan 0.000 0.477 50 L N 1.032 122.403 121.223 0.247 0.000 2.465 50 L HA 0.065 4.405 4.340 -0.000 0.000 0.224 50 L C 0.363 177.432 176.870 0.332 0.000 1.145 50 L CA 1.243 56.263 54.840 0.300 0.000 0.834 50 L CB -0.211 41.995 42.059 0.244 0.000 0.944 50 L HN 0.008 nan 8.230 nan 0.000 0.451 51 E N -0.456 119.911 120.200 0.279 0.000 2.238 51 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 51 E C -0.983 175.760 176.600 0.239 0.000 0.887 51 E CA -0.617 55.947 56.400 0.272 0.000 0.769 51 E CB 1.940 31.793 29.700 0.255 0.000 1.187 51 E HN 0.076 nan 8.360 nan 0.000 0.416 52 D N -0.728 119.799 120.400 0.212 0.000 2.825 52 D HA 0.056 4.696 4.640 -0.000 0.000 0.327 52 D C 0.773 177.113 176.300 0.066 0.000 1.277 52 D CA -0.584 53.506 54.000 0.149 0.000 0.950 52 D CB 0.124 41.018 40.800 0.157 0.000 1.438 52 D HN 0.227 nan 8.370 nan 0.000 0.526 53 V N -1.246 118.676 119.914 0.013 0.000 2.515 53 V HA -0.079 4.041 4.120 -0.000 0.000 0.250 53 V C 1.894 177.871 176.094 -0.195 0.000 1.058 53 V CA 1.034 63.305 62.300 -0.047 0.000 1.064 53 V CB -0.970 30.838 31.823 -0.025 0.000 0.675 53 V HN 0.572 nan 8.190 nan 0.000 0.461 54 I N 2.668 123.043 120.570 -0.325 0.000 2.163 54 I HA -0.157 4.012 4.170 -0.000 0.000 0.240 54 I C 3.040 178.701 176.117 -0.759 0.000 1.081 54 I CA 2.145 63.038 61.300 -0.679 0.000 1.353 54 I CB -1.774 35.669 38.000 -0.927 0.000 1.054 54 I HN 0.617 nan 8.210 nan 0.000 0.407 55 S N 1.416 116.863 115.700 -0.421 0.000 2.356 55 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 55 S C 2.111 176.640 174.600 -0.118 0.000 1.032 55 S CA 1.179 59.295 58.200 -0.140 0.000 1.005 55 S CB -0.723 62.581 63.200 0.174 0.000 0.867 55 S HN 0.346 nan 8.310 nan 0.000 0.449 56 M N 1.574 121.134 119.600 -0.066 0.000 2.106 56 M HA -0.109 4.370 4.480 -0.000 0.000 0.259 56 M C 2.625 178.872 176.300 -0.088 0.000 1.068 56 M CA 1.742 57.042 55.300 0.001 0.000 1.100 56 M CB -0.922 31.787 32.600 0.181 0.000 1.351 56 M HN 0.403 nan 8.290 nan 0.000 0.404 57 S N 0.202 115.786 115.700 -0.193 0.000 2.368 57 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 57 S C 1.548 176.014 174.600 -0.224 0.000 1.030 57 S CA 1.258 59.318 58.200 -0.234 0.000 0.999 57 S CB -0.358 62.625 63.200 -0.362 0.000 0.844 57 S HN 0.294 nan 8.310 nan 0.000 0.459 58 F N 2.489 122.252 119.950 -0.311 0.000 2.186 58 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 58 F C 2.224 177.868 175.800 -0.262 0.000 1.090 58 F CA 0.413 58.125 58.000 -0.480 0.000 1.307 58 F CB -0.915 37.398 39.000 -1.145 0.000 1.019 58 F HN 0.147 nan 8.300 nan 0.000 0.489 59 N N 0.494 119.191 118.700 -0.004 0.000 2.039 59 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 59 N C 2.114 177.620 175.510 -0.007 0.000 1.044 59 N CA 1.738 54.736 53.050 -0.087 0.000 0.847 59 N CB -0.939 37.123 38.487 -0.708 0.000 1.030 59 N HN 0.260 nan 8.380 nan 0.000 0.422 60 A N 0.711 123.543 122.820 0.020 0.000 1.898 60 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 60 A C 2.560 180.194 177.584 0.084 0.000 1.181 60 A CA 1.178 53.271 52.037 0.093 0.000 0.620 60 A CB -0.704 18.364 19.000 0.115 0.000 0.819 60 A HN 0.111 nan 8.150 nan 0.000 0.442 61 V N -0.498 119.451 119.914 0.058 0.000 2.270 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 61 V C 2.732 178.872 176.094 0.078 0.000 1.043 61 V CA 2.484 64.829 62.300 0.075 0.000 1.014 61 V CB -1.337 30.539 31.823 0.087 0.000 0.645 61 V HN 0.570 nan 8.190 nan 0.000 0.447 62 T N -0.457 114.146 114.554 0.081 0.000 2.622 62 T HA -0.254 4.095 4.350 -0.000 0.000 0.266 62 T C 2.147 176.898 174.700 0.085 0.000 1.047 62 T CA 2.154 64.308 62.100 0.089 0.000 1.159 62 T CB -0.437 68.547 68.868 0.193 0.000 0.863 62 T HN 0.495 nan 8.240 nan 0.000 0.422 63 S N 0.427 116.184 115.700 0.094 0.000 2.420 63 S HA -0.079 4.391 4.470 -0.000 0.000 0.237 63 S C 1.907 176.579 174.600 0.121 0.000 1.023 63 S CA 1.139 59.392 58.200 0.088 0.000 0.991 63 S CB -0.412 62.843 63.200 0.092 0.000 0.792 63 S HN 0.463 nan 8.310 nan 0.000 0.488 64 L N -0.147 121.172 121.223 0.159 0.000 2.102 64 L HA 0.110 4.450 4.340 -0.000 0.000 0.202 64 L C 2.044 179.070 176.870 0.260 0.000 1.076 64 L CA 0.763 55.765 54.840 0.271 0.000 0.761 64 L CB -0.306 41.871 42.059 0.196 0.000 0.921 64 L HN 0.257 nan 8.230 nan 0.000 0.444 65 L N 0.477 121.785 121.223 0.142 0.000 1.970 65 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 65 L C 2.489 179.418 176.870 0.099 0.000 1.071 65 L CA 1.845 56.748 54.840 0.104 0.000 0.751 65 L CB -1.084 40.994 42.059 0.031 0.000 0.889 65 L HN 0.313 nan 8.230 nan 0.000 0.432 66 E N -0.672 119.567 120.200 0.065 0.000 2.065 66 E HA -0.280 4.069 4.350 -0.000 0.000 0.201 66 E C 2.152 178.764 176.600 0.021 0.000 1.016 66 E CA 1.793 58.214 56.400 0.036 0.000 0.818 66 E CB -0.089 29.623 29.700 0.021 0.000 0.749 66 E HN 0.438 nan 8.360 nan 0.000 0.453 67 K N -0.459 119.945 120.400 0.007 0.000 2.186 67 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 67 K C 1.483 177.972 176.600 -0.185 0.000 1.052 67 K CA 0.653 56.868 56.287 -0.120 0.000 0.965 67 K CB 0.125 32.505 32.500 -0.201 0.000 0.746 67 K HN 0.192 nan 8.250 nan 0.000 0.457 68 Y N 1.091 121.408 120.300 0.029 0.000 2.471 68 Y HA 0.111 4.658 4.550 -0.004 0.000 0.286 68 Y C -0.275 175.626 175.900 0.001 0.000 1.188 68 Y CA -0.227 57.887 58.100 0.024 0.000 1.286 68 Y CB 0.000 38.527 38.460 0.111 0.000 1.072 68 Y HN -0.148 nan 8.280 nan 0.000 0.517 69 K N 1.173 121.640 120.400 0.112 0.000 4.418 69 K HA -0.168 4.151 4.320 -0.000 0.000 0.285 69 K C -1.239 175.433 176.600 0.119 0.000 0.874 69 K CA 0.253 56.589 56.287 0.081 0.000 0.844 69 K CB -1.193 31.329 32.500 0.037 0.000 1.691 69 K HN 0.183 nan 8.250 nan 0.000 0.433 70 I N 1.120 121.771 120.570 0.135 0.000 2.392 70 I HA 0.164 4.334 4.170 -0.000 0.000 0.295 70 I C 0.585 176.776 176.117 0.125 0.000 0.985 70 I CA -0.693 60.698 61.300 0.152 0.000 1.221 70 I CB 1.483 39.553 38.000 0.116 0.000 1.366 70 I HN 0.246 nan 8.210 nan 0.000 0.467 71 D N 8.313 128.807 120.400 0.158 0.000 2.312 71 D HA 0.226 4.865 4.640 -0.000 0.000 0.252 71 D C -1.796 174.581 176.300 0.130 0.000 1.150 71 D CA -1.904 52.166 54.000 0.118 0.000 0.870 71 D CB 1.771 42.648 40.800 0.128 0.000 1.153 71 D HN 0.194 nan 8.370 nan 0.000 0.457 72 P HA -0.019 nan 4.420 nan 0.000 0.237 72 P C 0.749 178.171 177.300 0.203 0.000 1.178 72 P CA 0.636 63.765 63.100 0.048 0.000 0.766 72 P CB 0.249 31.791 31.700 -0.262 0.000 0.876 73 K N -0.207 120.284 120.400 0.152 0.000 2.217 73 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 73 K C 1.633 178.336 176.600 0.171 0.000 1.051 73 K CA 0.804 57.182 56.287 0.153 0.000 0.952 73 K CB -0.186 32.371 32.500 0.096 0.000 0.736 73 K HN 0.184 nan 8.250 nan 0.000 0.453 74 Q N 0.476 120.404 119.800 0.213 0.000 2.482 74 Q HA 0.060 4.400 4.340 -0.000 0.000 0.209 74 Q C 0.416 176.609 176.000 0.323 0.000 0.961 74 Q CA 0.495 56.443 55.803 0.241 0.000 0.945 74 Q CB 0.169 29.117 28.738 0.350 0.000 1.012 74 Q HN 0.227 nan 8.270 nan 0.000 0.515 75 I N -0.314 120.451 120.570 0.325 0.000 2.365 75 I HA 0.222 4.391 4.170 -0.000 0.000 0.291 75 I C 1.211 177.421 176.117 0.154 0.000 1.004 75 I CA 0.017 61.494 61.300 0.295 0.000 1.311 75 I CB 1.282 39.488 38.000 0.344 0.000 1.401 75 I HN -0.029 nan 8.210 nan 0.000 0.491 76 G N 5.996 114.874 108.800 0.130 0.000 2.958 76 G HA2 0.146 4.105 3.960 -0.000 0.000 0.225 76 G HA3 0.146 4.105 3.960 -0.000 0.000 0.225 76 G C 0.474 175.191 174.900 -0.305 0.000 1.036 76 G CA -0.171 44.973 45.100 0.074 0.000 0.880 76 G HN 0.516 nan 8.290 nan 0.000 0.557 77 R N -0.032 120.154 120.500 -0.522 0.000 2.548 77 R HA 0.645 4.985 4.340 -0.000 0.000 0.280 77 R C -2.257 173.795 176.300 -0.415 0.000 1.061 77 R CA -0.685 54.957 56.100 -0.763 0.000 0.915 77 R CB 1.587 30.953 30.300 -1.557 0.000 1.210 77 R HN 0.062 nan 8.270 nan 0.000 0.442 78 L N 3.824 124.830 121.223 -0.361 0.000 2.446 78 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 78 L C -1.295 175.437 176.870 -0.230 0.000 0.975 78 L CA -0.361 54.323 54.840 -0.259 0.000 0.848 78 L CB 1.779 43.661 42.059 -0.296 0.000 1.225 78 L HN 0.816 nan 8.230 nan 0.000 0.410 79 E N 3.235 123.320 120.200 -0.192 0.000 2.299 79 E HA 0.651 5.001 4.350 -0.000 0.000 0.265 79 E C -1.453 175.065 176.600 -0.137 0.000 0.911 79 E CA -0.917 55.382 56.400 -0.168 0.000 0.789 79 E CB 3.352 32.947 29.700 -0.175 0.000 1.246 79 E HN 0.297 nan 8.360 nan 0.000 0.427 80 V N 0.789 120.633 119.914 -0.116 0.000 2.656 80 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 80 V C -0.040 176.002 176.094 -0.086 0.000 1.051 80 V CA -0.770 61.472 62.300 -0.097 0.000 0.893 80 V CB 1.994 33.768 31.823 -0.082 0.000 0.999 80 V HN 0.771 nan 8.190 nan 0.000 0.426 81 G N 1.629 110.380 108.800 -0.081 0.000 2.416 81 G HA2 0.663 4.623 3.960 -0.000 0.000 0.324 81 G HA3 0.663 4.623 3.960 -0.000 0.000 0.324 81 G C -0.707 174.182 174.900 -0.017 0.000 1.194 81 G CA -0.296 44.767 45.100 -0.061 0.000 0.922 81 G HN 0.771 nan 8.290 nan 0.000 0.467 82 S N 0.276 115.980 115.700 0.006 0.000 2.615 82 S HA 0.524 4.994 4.470 -0.000 0.000 0.269 82 S C -0.107 174.527 174.600 0.056 0.000 1.161 82 S CA -0.184 58.042 58.200 0.044 0.000 0.817 82 S CB 1.642 64.862 63.200 0.032 0.000 1.131 82 S HN 0.850 nan 8.310 nan 0.000 0.467 83 E N -0.347 119.913 120.200 0.099 0.000 2.743 83 E HA 0.268 4.618 4.350 -0.000 0.000 0.222 83 E C -0.682 176.001 176.600 0.138 0.000 0.959 83 E CA -0.290 56.169 56.400 0.098 0.000 1.198 83 E CB 0.518 30.256 29.700 0.064 0.000 1.100 83 E HN 0.332 nan 8.360 nan 0.000 0.518 84 T N 1.989 116.630 114.554 0.145 0.000 2.728 84 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 84 T C -0.419 174.354 174.700 0.122 0.000 0.940 84 T CA -0.544 61.644 62.100 0.146 0.000 1.013 84 T CB 1.493 70.444 68.868 0.137 0.000 0.912 84 T HN 0.218 nan 8.240 nan 0.000 0.484 85 V N 4.663 124.670 119.914 0.155 0.000 2.370 85 V HA 0.551 4.671 4.120 -0.000 0.000 0.283 85 V C 0.236 176.401 176.094 0.117 0.000 1.023 85 V CA -0.260 62.112 62.300 0.121 0.000 0.857 85 V CB 0.711 32.586 31.823 0.087 0.000 0.985 85 V HN 0.909 nan 8.190 nan 0.000 0.443 86 I N 3.599 124.190 120.570 0.034 0.000 3.039 86 I HA 0.319 4.488 4.170 -0.000 0.000 0.270 86 I C 0.856 176.945 176.117 -0.047 0.000 1.150 86 I CA 0.577 61.858 61.300 -0.033 0.000 1.448 86 I CB 0.478 38.440 38.000 -0.063 0.000 1.197 86 I HN 0.758 nan 8.210 nan 0.000 0.450 87 D N 0.157 120.562 120.400 0.008 0.000 2.646 87 D HA 0.179 4.819 4.640 -0.000 0.000 0.245 87 D C 0.164 176.465 176.300 0.001 0.000 1.099 87 D CA -0.304 53.697 54.000 0.001 0.000 0.849 87 D CB 1.931 42.780 40.800 0.082 0.000 1.448 87 D HN -0.061 nan 8.370 nan 0.000 0.489 88 K N 0.740 121.123 120.400 -0.028 0.000 2.439 88 K HA -0.049 4.271 4.320 -0.000 0.000 0.197 88 K C 1.338 177.933 176.600 -0.008 0.000 1.041 88 K CA 0.501 56.780 56.287 -0.014 0.000 0.970 88 K CB 0.343 32.829 32.500 -0.024 0.000 0.773 88 K HN 0.202 nan 8.250 nan 0.000 0.479 89 S N 0.214 115.909 115.700 -0.009 0.000 2.882 89 S HA 0.033 4.502 4.470 -0.000 0.000 0.258 89 S C 0.164 174.760 174.600 -0.008 0.000 1.081 89 S CA -0.403 57.789 58.200 -0.012 0.000 0.886 89 S CB 0.336 63.521 63.200 -0.024 0.000 0.855 89 S HN 0.097 nan 8.310 nan 0.000 0.467 90 K N 3.260 123.664 120.400 0.007 0.000 2.284 90 K HA 0.377 4.696 4.320 -0.000 0.000 0.287 90 K C -0.023 176.634 176.600 0.093 0.000 1.081 90 K CA -0.224 56.068 56.287 0.010 0.000 0.910 90 K CB 0.698 33.181 32.500 -0.028 0.000 1.088 90 K HN 0.396 nan 8.250 nan 0.000 0.478 91 S N 3.662 119.394 115.700 0.052 0.000 2.593 91 S HA 0.125 4.595 4.470 -0.000 0.000 0.269 91 S C 1.391 176.105 174.600 0.191 0.000 1.334 91 S CA -0.658 57.587 58.200 0.075 0.000 1.015 91 S CB 0.628 63.832 63.200 0.006 0.000 0.912 91 S HN 0.660 nan 8.310 nan 0.000 0.541 92 I N 0.951 121.604 120.570 0.137 0.000 2.361 92 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 92 I C 2.716 178.892 176.117 0.099 0.000 1.133 92 I CA 1.102 62.483 61.300 0.135 0.000 1.413 92 I CB -0.356 37.611 38.000 -0.054 0.000 1.073 92 I HN 0.715 nan 8.210 nan 0.000 0.424 93 K N 1.373 121.780 120.400 0.013 0.000 2.152 93 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 93 K C 2.057 178.633 176.600 -0.039 0.000 1.048 93 K CA 2.352 58.612 56.287 -0.045 0.000 0.933 93 K CB -0.514 31.934 32.500 -0.087 0.000 0.721 93 K HN 0.494 nan 8.250 nan 0.000 0.447 94 T N -1.791 112.745 114.554 -0.031 0.000 2.821 94 T HA -0.073 4.276 4.350 -0.000 0.000 0.267 94 T C 2.044 176.692 174.700 -0.086 0.000 1.046 94 T CA 0.889 62.932 62.100 -0.095 0.000 1.139 94 T CB -0.601 68.162 68.868 -0.175 0.000 0.871 94 T HN 0.108 nan 8.240 nan 0.000 0.454 95 F N 1.734 121.644 119.950 -0.066 0.000 2.126 95 F HA 0.089 4.616 4.527 -0.001 0.000 0.299 95 F C 2.313 178.130 175.800 0.027 0.000 1.096 95 F CA 1.055 59.031 58.000 -0.040 0.000 1.255 95 F CB -0.553 38.353 39.000 -0.155 0.000 0.997 95 F HN 0.090 nan 8.300 nan 0.000 0.479 96 L N -1.007 120.290 121.223 0.123 0.000 2.275 96 L HA -0.210 4.129 4.340 -0.000 0.000 0.215 96 L C 2.253 179.293 176.870 0.283 0.000 1.119 96 L CA 0.410 55.346 54.840 0.160 0.000 0.790 96 L CB -0.531 41.544 42.059 0.028 0.000 0.919 96 L HN 0.187 nan 8.230 nan 0.000 0.443 97 M N -0.463 119.221 119.600 0.140 0.000 2.446 97 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 97 M C 2.078 178.509 176.300 0.218 0.000 1.066 97 M CA 1.306 56.676 55.300 0.117 0.000 1.087 97 M CB -0.916 31.672 32.600 -0.021 0.000 1.406 97 M HN 0.292 nan 8.290 nan 0.000 0.459 98 Q N -0.025 119.901 119.800 0.210 0.000 2.133 98 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 98 Q C 1.806 177.876 176.000 0.116 0.000 0.991 98 Q CA 1.407 57.298 55.803 0.148 0.000 0.867 98 Q CB -0.277 28.533 28.738 0.120 0.000 0.911 98 Q HN 0.513 nan 8.270 nan 0.000 0.417 99 L N -1.145 120.181 121.223 0.172 0.000 2.478 99 L HA -0.036 4.304 4.340 -0.000 0.000 0.223 99 L C 0.945 177.738 176.870 -0.127 0.000 1.140 99 L CA 0.280 55.105 54.840 -0.025 0.000 0.842 99 L CB -0.068 41.921 42.059 -0.118 0.000 0.953 99 L HN 0.163 nan 8.230 nan 0.000 0.452 100 F N -1.073 118.886 119.950 0.015 0.000 2.678 100 F HA 0.145 4.672 4.527 -0.001 0.000 0.305 100 F C 1.765 177.568 175.800 0.006 0.000 1.090 100 F CA -0.334 57.674 58.000 0.013 0.000 1.272 100 F CB -0.200 38.807 39.000 0.011 0.000 1.060 100 F HN -0.106 nan 8.300 nan 0.000 0.576 101 E N 0.986 121.283 120.200 0.161 0.000 2.527 101 E HA -0.086 4.264 4.350 -0.000 0.000 0.204 101 E C 1.035 177.665 176.600 0.050 0.000 1.132 101 E CA 0.747 57.197 56.400 0.084 0.000 0.905 101 E CB -0.302 29.434 29.700 0.060 0.000 0.875 101 E HN 0.482 nan 8.360 nan 0.000 0.548 102 K N -2.823 117.604 120.400 0.045 0.000 2.988 102 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 102 K C 1.743 178.353 176.600 0.017 0.000 1.634 102 K CA 0.591 56.889 56.287 0.018 0.000 1.307 102 K CB -0.320 32.178 32.500 -0.004 0.000 1.949 102 K HN 0.058 nan 8.250 nan 0.000 0.596 103 C N 2.220 121.530 119.300 0.016 0.000 2.413 103 C HA 0.098 4.558 4.460 -0.000 0.000 0.292 103 C C 1.681 176.705 174.990 0.056 0.000 1.435 103 C CA 0.420 59.456 59.018 0.030 0.000 1.791 103 C CB -1.636 26.118 27.740 0.023 0.000 1.784 103 C HN 0.849 nan 8.230 nan 0.000 0.548 104 G N 1.441 110.278 108.800 0.061 0.000 2.153 104 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 104 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 104 G C -0.132 174.811 174.900 0.072 0.000 0.994 104 G CA 0.529 45.663 45.100 0.056 0.000 0.698 104 G HN 0.664 nan 8.290 nan 0.000 0.521 105 N N 0.624 119.397 118.700 0.121 0.000 2.558 105 N HA 0.445 5.185 4.740 -0.000 0.000 0.233 105 N C 1.381 176.941 175.510 0.082 0.000 1.038 105 N CA 0.461 53.587 53.050 0.127 0.000 0.934 105 N CB 0.673 39.287 38.487 0.211 0.000 1.175 105 N HN 0.338 nan 8.380 nan 0.000 0.512 106 T N -1.457 113.112 114.554 0.024 0.000 3.023 106 T HA 0.110 4.460 4.350 -0.000 0.000 0.253 106 T C 0.302 174.969 174.700 -0.054 0.000 1.038 106 T CA -0.170 61.919 62.100 -0.019 0.000 0.962 106 T CB 0.027 68.889 68.868 -0.009 0.000 1.018 106 T HN 0.231 nan 8.240 nan 0.000 0.521 107 D N 2.258 122.634 120.400 -0.040 0.000 2.564 107 D HA 0.336 4.976 4.640 -0.000 0.000 0.226 107 D C -0.972 175.283 176.300 -0.075 0.000 1.149 107 D CA -0.238 53.734 54.000 -0.047 0.000 0.994 107 D CB 0.385 41.174 40.800 -0.019 0.000 1.029 107 D HN 0.167 nan 8.370 nan 0.000 0.517 108 V N 3.138 122.969 119.914 -0.138 0.000 2.447 108 V HA 0.256 4.376 4.120 -0.000 0.000 0.292 108 V C 0.563 176.507 176.094 -0.250 0.000 1.021 108 V CA -0.977 61.191 62.300 -0.219 0.000 0.850 108 V CB 1.744 33.367 31.823 -0.332 0.000 1.005 108 V HN 0.249 nan 8.190 nan 0.000 0.426 109 E N 2.400 122.415 120.200 -0.308 0.000 2.421 109 E HA 0.583 4.932 4.350 -0.000 0.000 0.253 109 E C 0.639 177.043 176.600 -0.326 0.000 1.277 109 E CA 0.571 56.785 56.400 -0.311 0.000 0.968 109 E CB 0.678 30.153 29.700 -0.375 0.000 1.040 109 E HN 1.166 nan 8.360 nan 0.000 0.512 110 G N -1.280 107.359 108.800 -0.267 0.000 2.719 110 G HA2 0.015 3.974 3.960 -0.000 0.000 0.686 110 G HA3 0.015 3.974 3.960 -0.000 0.000 0.686 110 G C -0.395 174.401 174.900 -0.173 0.000 1.201 110 G CA -0.447 44.514 45.100 -0.232 0.000 0.768 110 G HN 0.696 nan 8.290 nan 0.000 0.629 111 V N -1.983 117.848 119.914 -0.138 0.000 4.504 111 V HA 0.968 5.088 4.120 -0.000 0.000 0.298 111 V C -0.180 175.858 176.094 -0.093 0.000 1.446 111 V CA -0.163 62.074 62.300 -0.105 0.000 0.890 111 V CB 1.109 32.883 31.823 -0.082 0.000 1.281 111 V HN 0.743 nan 8.190 nan 0.000 0.461 112 D N 1.287 121.648 120.400 -0.066 0.000 2.175 112 D HA 0.689 5.328 4.640 -0.000 0.000 0.248 112 D C -0.565 175.705 176.300 -0.051 0.000 1.047 112 D CA 0.170 54.137 54.000 -0.055 0.000 0.883 112 D CB 1.530 42.312 40.800 -0.029 0.000 1.180 112 D HN 0.700 nan 8.370 nan 0.000 0.438 113 S N 0.766 116.434 115.700 -0.053 0.000 2.451 113 S HA 0.646 5.116 4.470 -0.000 0.000 0.301 113 S C -0.376 174.215 174.600 -0.016 0.000 1.116 113 S CA -0.823 57.354 58.200 -0.038 0.000 1.093 113 S CB 1.316 64.484 63.200 -0.054 0.000 1.017 113 S HN 0.347 nan 8.310 nan 0.000 0.482 114 T N 2.230 116.785 114.554 0.002 0.000 2.829 114 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 114 T C -0.576 174.142 174.700 0.029 0.000 0.999 114 T CA -0.846 61.264 62.100 0.017 0.000 0.983 114 T CB 0.917 69.796 68.868 0.018 0.000 0.968 114 T HN 0.613 nan 8.240 nan 0.000 0.446 115 N N 0.924 119.648 118.700 0.041 0.000 2.976 115 N HA 0.477 5.217 4.740 -0.000 0.000 0.249 115 N C 0.209 175.710 175.510 -0.016 0.000 1.258 115 N CA 0.516 53.572 53.050 0.009 0.000 0.864 115 N CB 0.592 39.061 38.487 -0.030 0.000 1.551 115 N HN 1.007 nan 8.380 nan 0.000 0.607 116 A N 1.229 124.031 122.820 -0.029 0.000 5.318 116 A HA -0.360 3.960 4.320 -0.000 0.000 0.329 116 A C 1.489 178.969 177.584 -0.173 0.000 1.789 116 A CA 1.522 53.490 52.037 -0.115 0.000 0.711 116 A CB -1.781 17.113 19.000 -0.176 0.000 1.398 116 A HN 0.890 nan 8.150 nan 0.000 0.392 117 C N -2.376 116.774 119.300 -0.250 0.000 2.697 117 C HA 0.376 4.836 4.460 -0.000 0.000 0.267 117 C C 1.934 176.846 174.990 -0.130 0.000 1.278 117 C CA 1.149 60.014 59.018 -0.256 0.000 1.708 117 C CB -1.489 25.848 27.740 -0.673 0.000 1.860 117 C HN 0.622 nan 8.230 nan 0.000 0.589 118 Y N 1.456 121.631 120.300 -0.208 0.000 2.507 118 Y HA 0.256 4.807 4.550 0.000 0.000 0.263 118 Y C 2.236 178.094 175.900 -0.070 0.000 1.093 118 Y CA 0.913 58.922 58.100 -0.150 0.000 1.285 118 Y CB -0.392 37.942 38.460 -0.210 0.000 1.115 118 Y HN 0.208 nan 8.280 nan 0.000 0.533 119 G N 0.089 108.880 108.800 -0.015 0.000 2.475 119 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 119 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 119 G C 1.842 176.646 174.900 -0.160 0.000 1.125 119 G CA 0.934 45.997 45.100 -0.062 0.000 0.755 119 G HN 0.558 nan 8.290 nan 0.000 0.565 120 G N 0.317 109.034 108.800 -0.138 0.000 2.433 120 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 120 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 120 G C 1.852 176.584 174.900 -0.281 0.000 1.186 120 G CA 1.745 46.738 45.100 -0.179 0.000 0.779 120 G HN 0.370 nan 8.290 nan 0.000 0.543 121 T N 1.913 116.311 114.554 -0.260 0.000 2.684 121 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 121 T C 2.806 177.216 174.700 -0.484 0.000 1.036 121 T CA 1.763 63.661 62.100 -0.337 0.000 1.148 121 T CB -0.547 68.052 68.868 -0.448 0.000 0.863 121 T HN 0.404 nan 8.240 nan 0.000 0.436 122 A N 1.823 124.278 122.820 -0.608 0.000 1.869 122 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 122 A C 2.701 180.154 177.584 -0.219 0.000 1.203 122 A CA 2.422 54.288 52.037 -0.286 0.000 0.638 122 A CB -1.394 17.541 19.000 -0.109 0.000 0.831 122 A HN 0.556 nan 8.150 nan 0.000 0.450 123 A N -0.993 121.697 122.820 -0.217 0.000 1.940 123 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 123 A C 2.148 179.598 177.584 -0.225 0.000 1.176 123 A CA 1.890 53.809 52.037 -0.196 0.000 0.631 123 A CB -0.619 18.268 19.000 -0.188 0.000 0.814 123 A HN 0.762 nan 8.150 nan 0.000 0.446 124 L N -0.013 121.046 121.223 -0.274 0.000 1.994 124 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 124 L C 2.320 178.992 176.870 -0.330 0.000 1.071 124 L CA 1.791 56.460 54.840 -0.285 0.000 0.745 124 L CB -0.722 41.176 42.059 -0.268 0.000 0.892 124 L HN 0.425 nan 8.230 nan 0.000 0.431 125 L N -0.434 120.576 121.223 -0.355 0.000 2.042 125 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 125 L C 2.386 179.099 176.870 -0.263 0.000 1.076 125 L CA 1.302 55.914 54.840 -0.381 0.000 0.749 125 L CB -0.991 40.892 42.059 -0.294 0.000 0.893 125 L HN 0.364 nan 8.230 nan 0.000 0.432 126 N N -0.201 118.385 118.700 -0.189 0.000 2.069 126 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 126 N C 1.903 177.366 175.510 -0.078 0.000 1.031 126 N CA 1.660 54.638 53.050 -0.121 0.000 0.852 126 N CB -0.726 37.691 38.487 -0.117 0.000 1.018 126 N HN 0.328 nan 8.380 nan 0.000 0.423 127 C N -0.148 119.086 119.300 -0.110 0.000 2.440 127 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 127 C C 2.814 177.798 174.990 -0.010 0.000 1.295 127 C CA 0.198 59.211 59.018 -0.009 0.000 1.738 127 C CB -0.861 26.843 27.740 -0.060 0.000 1.987 127 C HN 0.221 nan 8.230 nan 0.000 0.492 128 V N 1.980 121.761 119.914 -0.222 0.000 2.255 128 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 128 V C 2.157 178.092 176.094 -0.265 0.000 1.051 128 V CA 2.240 64.335 62.300 -0.341 0.000 1.018 128 V CB -0.695 30.741 31.823 -0.645 0.000 0.641 128 V HN 0.534 nan 8.190 nan 0.000 0.445 129 N N -1.120 117.463 118.700 -0.196 0.000 2.166 129 N HA -0.203 4.536 4.740 -0.000 0.000 0.186 129 N C 1.393 176.855 175.510 -0.080 0.000 1.019 129 N CA 1.587 54.552 53.050 -0.141 0.000 0.856 129 N CB -0.503 37.920 38.487 -0.106 0.000 0.993 129 N HN 0.751 nan 8.380 nan 0.000 0.426 130 W N 1.843 123.033 121.300 -0.184 0.000 2.358 130 W HA -0.094 4.565 4.660 -0.002 0.000 0.303 130 W C 1.745 178.149 176.519 -0.191 0.000 1.208 130 W CA 0.878 58.149 57.345 -0.123 0.000 1.274 130 W CB -0.465 28.948 29.460 -0.079 0.000 1.138 130 W HN -0.210 nan 8.180 nan 0.000 0.515 131 V N 0.957 120.479 119.914 -0.653 0.000 2.490 131 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 131 V C 1.827 177.268 176.094 -1.088 0.000 1.061 131 V CA 2.314 63.747 62.300 -1.445 0.000 1.064 131 V CB -0.786 30.352 31.823 -1.142 0.000 0.670 131 V HN 0.211 nan 8.190 nan 0.000 0.461 132 E N 0.117 119.968 120.200 -0.582 0.000 2.489 132 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 132 E C 0.974 177.432 176.600 -0.236 0.000 1.057 132 E CA 0.225 56.398 56.400 -0.379 0.000 0.866 132 E CB 0.244 29.780 29.700 -0.274 0.000 0.916 132 E HN 0.728 nan 8.360 nan 0.000 0.500 133 S N -0.355 115.207 115.700 -0.229 0.000 2.713 133 S HA 0.229 4.699 4.470 -0.000 0.000 0.283 133 S C 0.881 175.448 174.600 -0.055 0.000 1.161 133 S CA -0.871 57.265 58.200 -0.108 0.000 0.999 133 S CB 1.150 64.314 63.200 -0.061 0.000 1.039 133 S HN -0.016 nan 8.310 nan 0.000 0.548 134 N N 1.158 119.845 118.700 -0.022 0.000 2.453 134 N HA -0.080 4.659 4.740 -0.000 0.000 0.183 134 N C 1.478 176.991 175.510 0.006 0.000 1.041 134 N CA 1.326 54.373 53.050 -0.004 0.000 0.900 134 N CB -0.325 38.159 38.487 -0.004 0.000 0.961 134 N HN 0.811 nan 8.380 nan 0.000 0.443 135 S N -1.360 114.351 115.700 0.018 0.000 2.556 135 S HA 0.019 4.489 4.470 -0.000 0.000 0.216 135 S C 0.257 174.880 174.600 0.039 0.000 0.970 135 S CA -0.718 57.513 58.200 0.051 0.000 0.912 135 S CB -0.275 62.998 63.200 0.121 0.000 0.790 135 S HN 0.305 nan 8.310 nan 0.000 0.504 136 W N 4.939 126.028 121.300 -0.352 0.000 2.295 136 W HA 0.187 4.847 4.660 -0.000 0.000 0.335 136 W C 0.243 176.577 176.519 -0.309 0.000 1.351 136 W CA -0.212 56.763 57.345 -0.616 0.000 1.273 136 W CB 0.474 29.506 29.460 -0.714 0.000 1.214 136 W HN 0.378 nan 8.180 nan 0.000 0.563 137 D N 3.401 123.424 120.400 -0.628 0.000 2.388 137 D HA 0.144 4.784 4.640 -0.000 0.000 0.221 137 D C 1.574 177.297 176.300 -0.961 0.000 1.133 137 D CA 0.370 54.043 54.000 -0.545 0.000 0.831 137 D CB -0.221 40.486 40.800 -0.154 0.000 0.962 137 D HN 0.725 nan 8.370 nan 0.000 0.502 138 G N 0.657 108.161 108.800 -2.159 0.000 2.267 138 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.257 138 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.257 138 G C 0.558 174.923 174.900 -0.891 0.000 0.998 138 G CA 0.213 44.148 45.100 -1.942 0.000 0.620 138 G HN 0.495 nan 8.290 nan 0.000 0.529 139 R N -0.538 119.698 120.500 -0.441 0.000 2.583 139 R HA 0.578 4.918 4.340 -0.000 0.000 0.268 139 R C 0.260 176.740 176.300 0.300 0.000 1.101 139 R CA -0.577 55.491 56.100 -0.054 0.000 1.180 139 R CB 0.238 30.599 30.300 0.102 0.000 1.128 139 R HN 0.307 nan 8.270 nan 0.000 0.568 140 Y N -0.588 119.935 120.300 0.372 0.000 2.379 140 Y HA 0.175 4.725 4.550 -0.000 0.000 0.337 140 Y C 1.449 177.618 175.900 0.449 0.000 1.238 140 Y CA -0.046 58.269 58.100 0.358 0.000 1.405 140 Y CB 0.506 39.073 38.460 0.179 0.000 1.310 140 Y HN 0.605 nan 8.280 nan 0.000 0.569 141 G N 1.756 110.912 108.800 0.593 0.000 2.467 141 G HA2 0.424 4.384 3.960 -0.000 0.000 0.257 141 G HA3 0.424 4.384 3.960 -0.000 0.000 0.257 141 G C -1.688 173.277 174.900 0.109 0.000 1.227 141 G CA -0.399 44.870 45.100 0.282 0.000 0.835 141 G HN 0.477 nan 8.290 nan 0.000 0.556 142 L N 2.325 123.548 121.223 0.001 0.000 2.439 142 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 142 L C -0.691 176.130 176.870 -0.081 0.000 0.972 142 L CA -0.544 54.280 54.840 -0.025 0.000 0.836 142 L CB 2.268 44.343 42.059 0.026 0.000 1.255 142 L HN 0.326 nan 8.230 nan 0.000 0.404 143 V N 6.050 125.906 119.914 -0.098 0.000 2.483 143 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 143 V C -0.352 175.672 176.094 -0.116 0.000 1.035 143 V CA -0.434 61.784 62.300 -0.135 0.000 0.896 143 V CB 1.770 33.480 31.823 -0.188 0.000 0.986 143 V HN 0.556 nan 8.190 nan 0.000 0.447 144 I N 3.933 124.437 120.570 -0.110 0.000 2.406 144 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 144 I C -0.321 175.744 176.117 -0.086 0.000 0.999 144 I CA 0.134 61.387 61.300 -0.080 0.000 1.124 144 I CB 1.536 39.497 38.000 -0.065 0.000 1.289 144 I HN 0.577 nan 8.210 nan 0.000 0.441 145 C N 4.087 123.349 119.300 -0.064 0.000 2.239 145 C HA 0.727 5.187 4.460 -0.000 0.000 0.325 145 C C 0.517 175.534 174.990 0.045 0.000 1.231 145 C CA -0.611 58.395 59.018 -0.021 0.000 1.652 145 C CB 0.031 27.767 27.740 -0.008 0.000 2.284 145 C HN 0.796 nan 8.230 nan 0.000 0.499 146 T N 2.714 117.295 114.554 0.044 0.000 2.912 146 T HA 0.650 5.000 4.350 -0.000 0.000 0.299 146 T C -1.693 173.064 174.700 0.094 0.000 1.052 146 T CA -0.127 62.011 62.100 0.064 0.000 0.996 146 T CB 1.057 69.930 68.868 0.008 0.000 1.070 146 T HN 0.780 nan 8.240 nan 0.000 0.465 147 D N 1.128 121.600 120.400 0.119 0.000 2.685 147 D HA 0.326 4.965 4.640 -0.000 0.000 0.236 147 D C -1.582 174.773 176.300 0.092 0.000 1.233 147 D CA -0.374 53.715 54.000 0.147 0.000 0.760 147 D CB 2.278 43.230 40.800 0.253 0.000 1.410 147 D HN 0.476 nan 8.370 nan 0.000 0.439 148 S N 0.367 116.107 115.700 0.066 0.000 2.640 148 S HA 0.738 5.208 4.470 -0.000 0.000 0.320 148 S C -0.986 173.539 174.600 -0.125 0.000 1.097 148 S CA -0.426 57.778 58.200 0.007 0.000 1.092 148 S CB 0.737 63.978 63.200 0.068 0.000 0.988 148 S HN 0.508 nan 8.310 nan 0.000 0.470 149 A N 4.182 126.805 122.820 -0.327 0.000 2.274 149 A HA 0.816 5.136 4.320 -0.000 0.000 0.309 149 A C -0.727 176.721 177.584 -0.228 0.000 1.226 149 A CA -0.569 51.075 52.037 -0.654 0.000 0.853 149 A CB 0.897 19.137 19.000 -1.267 0.000 1.146 149 A HN 0.959 nan 8.150 nan 0.000 0.518 150 V N 3.575 123.359 119.914 -0.217 0.000 2.737 150 V HA 0.437 4.556 4.120 -0.000 0.000 0.298 150 V C -1.819 174.300 176.094 0.042 0.000 1.163 150 V CA -0.285 62.032 62.300 0.028 0.000 0.925 150 V CB 1.629 33.493 31.823 0.069 0.000 1.037 150 V HN 0.892 nan 8.190 nan 0.000 0.433 151 Y N 2.152 122.494 120.300 0.070 0.000 2.581 151 Y HA 0.801 5.351 4.550 -0.001 0.000 0.345 151 Y C 0.475 175.892 175.900 -0.806 0.000 1.036 151 Y CA -0.463 57.527 58.100 -0.183 0.000 1.042 151 Y CB 2.121 40.544 38.460 -0.063 0.000 1.289 151 Y HN 0.738 nan 8.280 nan 0.000 0.471 152 A N 1.408 123.679 122.820 -0.914 0.000 2.371 152 A HA 0.246 4.566 4.320 -0.000 0.000 0.257 152 A C 1.241 178.618 177.584 -0.345 0.000 1.089 152 A CA -0.272 51.228 52.037 -0.894 0.000 0.794 152 A CB 0.222 18.846 19.000 -0.627 0.000 1.029 152 A HN 0.959 nan 8.150 nan 0.000 0.488 153 E N 1.209 121.258 120.200 -0.252 0.000 2.661 153 E HA -0.337 4.013 4.350 -0.000 0.000 0.250 153 E C 1.437 177.987 176.600 -0.084 0.000 1.059 153 E CA 2.306 58.632 56.400 -0.123 0.000 1.381 153 E CB -0.982 28.671 29.700 -0.079 0.000 1.255 153 E HN 0.966 nan 8.360 nan 0.000 0.469 154 G N 1.106 109.855 108.800 -0.086 0.000 2.277 154 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.379 154 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.379 154 G C -1.470 173.382 174.900 -0.081 0.000 1.354 154 G CA 0.560 45.621 45.100 -0.065 0.000 1.158 154 G HN 0.230 nan 8.290 nan 0.000 0.629 155 P HA 0.178 nan 4.420 nan 0.000 0.253 155 P C 0.687 177.861 177.300 -0.209 0.000 1.281 155 P CA 0.962 64.002 63.100 -0.100 0.000 0.792 155 P CB 0.368 32.026 31.700 -0.070 0.000 1.193 156 A N -0.055 122.599 122.820 -0.276 0.000 2.220 156 A HA 0.081 4.401 4.320 -0.000 0.000 0.211 156 A C 2.365 179.643 177.584 -0.511 0.000 1.176 156 A CA 0.039 51.755 52.037 -0.534 0.000 0.834 156 A CB -0.699 17.844 19.000 -0.761 0.000 0.868 156 A HN 0.038 nan 8.150 nan 0.000 0.488 157 R N 0.722 121.089 120.500 -0.221 0.000 2.083 157 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 157 R C -1.117 175.134 176.300 -0.083 0.000 1.137 157 R CA 2.111 58.181 56.100 -0.051 0.000 0.951 157 R CB -1.224 29.051 30.300 -0.041 0.000 0.851 157 R HN 0.319 nan 8.270 nan 0.000 0.434 158 P HA -0.106 nan 4.420 nan 0.000 0.224 158 P C -0.077 177.070 177.300 -0.255 0.000 1.142 158 P CA 1.585 64.413 63.100 -0.452 0.000 0.778 158 P CB 0.001 31.064 31.700 -1.062 0.000 0.764 159 T N -4.020 110.441 114.554 -0.154 0.000 3.268 159 T HA 0.533 4.883 4.350 -0.000 0.000 0.258 159 T C 0.706 175.540 174.700 0.222 0.000 0.966 159 T CA -0.651 61.449 62.100 0.000 0.000 0.952 159 T CB -0.074 68.775 68.868 -0.030 0.000 1.132 159 T HN -0.050 nan 8.240 nan 0.000 0.536 160 G N -0.333 108.585 108.800 0.195 0.000 2.557 160 G HA2 0.814 4.774 3.960 -0.000 0.000 0.302 160 G HA3 0.814 4.774 3.960 -0.000 0.000 0.302 160 G C -0.081 174.859 174.900 0.068 0.000 1.311 160 G CA -0.505 44.706 45.100 0.186 0.000 1.030 160 G HN 0.858 nan 8.290 nan 0.000 0.509 161 G N -2.713 106.093 108.800 0.011 0.000 2.322 161 G HA2 0.704 4.663 3.960 -0.000 0.000 0.295 161 G HA3 0.704 4.663 3.960 -0.000 0.000 0.295 161 G C -1.463 173.425 174.900 -0.020 0.000 1.369 161 G CA 0.307 45.404 45.100 -0.005 0.000 0.821 161 G HN 1.980 nan 8.290 nan 0.000 0.536 162 A N -1.375 121.449 122.820 0.007 0.000 2.560 162 A HA 1.088 5.407 4.320 -0.000 0.000 0.300 162 A C -0.448 177.194 177.584 0.096 0.000 1.062 162 A CA 0.540 52.604 52.037 0.045 0.000 0.767 162 A CB 0.893 19.941 19.000 0.080 0.000 1.288 162 A HN 2.695 nan 8.150 nan 0.000 0.396 163 A N 0.370 123.271 122.820 0.135 0.000 2.597 163 A HA 0.975 5.294 4.320 -0.000 0.000 0.292 163 A C -0.501 177.200 177.584 0.196 0.000 1.057 163 A CA 0.085 52.242 52.037 0.200 0.000 0.674 163 A CB 0.498 19.627 19.000 0.214 0.000 1.278 163 A HN 2.631 nan 8.150 nan 0.000 0.416 164 A N 0.749 123.709 122.820 0.232 0.000 2.324 164 A HA 0.842 5.161 4.320 -0.000 0.000 0.330 164 A C -0.620 177.071 177.584 0.178 0.000 1.165 164 A CA -0.397 51.743 52.037 0.172 0.000 0.813 164 A CB 0.465 19.537 19.000 0.120 0.000 1.197 164 A HN 0.844 nan 8.150 nan 0.000 0.484 165 I N 1.131 121.783 120.570 0.135 0.000 2.509 165 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 165 I C 0.293 176.448 176.117 0.063 0.000 1.020 165 I CA -0.455 60.923 61.300 0.129 0.000 1.088 165 I CB 2.186 40.289 38.000 0.172 0.000 1.267 165 I HN 0.712 nan 8.210 nan 0.000 0.430 166 A N 7.669 130.532 122.820 0.071 0.000 2.318 166 A HA 0.879 5.199 4.320 -0.000 0.000 0.317 166 A C -0.692 176.898 177.584 0.010 0.000 1.159 166 A CA -0.546 51.508 52.037 0.029 0.000 0.799 166 A CB 0.979 20.010 19.000 0.052 0.000 1.194 166 A HN 0.711 nan 8.150 nan 0.000 0.479 167 M N 2.809 122.381 119.600 -0.047 0.000 2.253 167 M HA 0.377 4.857 4.480 -0.000 0.000 0.314 167 M C -1.097 175.142 176.300 -0.101 0.000 1.019 167 M CA -0.570 54.689 55.300 -0.069 0.000 0.932 167 M CB 1.891 34.436 32.600 -0.091 0.000 1.606 167 M HN 0.638 nan 8.290 nan 0.000 0.430 168 L N 4.809 125.937 121.223 -0.158 0.000 2.292 168 L HA 0.576 4.915 4.340 -0.000 0.000 0.284 168 L C -1.056 175.708 176.870 -0.177 0.000 1.065 168 L CA -0.262 54.458 54.840 -0.199 0.000 0.806 168 L CB 0.663 42.496 42.059 -0.376 0.000 1.175 168 L HN 0.490 nan 8.230 nan 0.000 0.431 169 I N 4.279 124.806 120.570 -0.072 0.000 2.474 169 I HA 0.838 5.008 4.170 -0.000 0.000 0.294 169 I C 0.478 176.613 176.117 0.030 0.000 1.005 169 I CA -0.531 60.744 61.300 -0.042 0.000 1.113 169 I CB 0.765 38.743 38.000 -0.035 0.000 1.289 169 I HN 0.698 nan 8.210 nan 0.000 0.436 170 G N 6.321 115.093 108.800 -0.046 0.000 2.451 170 G HA2 0.594 4.553 3.960 -0.000 0.000 0.292 170 G HA3 0.594 4.553 3.960 -0.000 0.000 0.292 170 G C -3.384 171.453 174.900 -0.105 0.000 1.427 170 G CA -0.696 44.390 45.100 -0.023 0.000 0.792 170 G HN 0.305 nan 8.290 nan 0.000 0.498 171 P HA 0.322 nan 4.420 nan 0.000 0.274 171 P C -0.854 176.450 177.300 0.007 0.000 1.237 171 P CA 0.250 63.296 63.100 -0.090 0.000 0.793 171 P CB 0.570 32.225 31.700 -0.074 0.000 0.977 172 D N -2.435 117.978 120.400 0.022 0.000 2.737 172 D HA -0.120 4.520 4.640 -0.000 0.000 0.243 172 D C -0.163 176.188 176.300 0.084 0.000 1.109 172 D CA 1.005 55.045 54.000 0.067 0.000 0.702 172 D CB -1.665 39.195 40.800 0.100 0.000 1.068 172 D HN 0.558 nan 8.370 nan 0.000 0.432 173 A N 0.814 123.670 122.820 0.060 0.000 2.303 173 A HA 0.628 4.948 4.320 -0.000 0.000 0.317 173 A C -1.046 176.598 177.584 0.099 0.000 1.149 173 A CA -1.109 50.965 52.037 0.061 0.000 0.822 173 A CB 1.064 20.087 19.000 0.038 0.000 1.131 173 A HN -0.054 nan 8.150 nan 0.000 0.493 174 P HA 0.020 nan 4.420 nan 0.000 0.230 174 P C -0.068 177.311 177.300 0.132 0.000 1.158 174 P CA 1.099 64.280 63.100 0.134 0.000 0.769 174 P CB 0.051 31.846 31.700 0.159 0.000 0.807 175 I N 0.306 120.953 120.570 0.128 0.000 2.464 175 I HA 0.191 4.361 4.170 -0.000 0.000 0.277 175 I C -0.504 175.675 176.117 0.104 0.000 1.040 175 I CA -0.884 60.493 61.300 0.128 0.000 1.153 175 I CB 2.167 40.272 38.000 0.175 0.000 1.274 175 I HN -0.384 nan 8.210 nan 0.000 0.469 176 V N 6.027 125.994 119.914 0.088 0.000 2.394 176 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 176 V C 0.051 176.217 176.094 0.120 0.000 1.031 176 V CA -0.546 61.824 62.300 0.117 0.000 0.881 176 V CB 1.216 33.095 31.823 0.092 0.000 0.982 176 V HN 0.323 nan 8.190 nan 0.000 0.451 177 F N 2.704 122.668 119.950 0.024 0.000 2.529 177 F HA 0.159 4.687 4.527 0.001 0.000 0.365 177 F C 1.250 177.076 175.800 0.044 0.000 1.102 177 F CA 0.106 58.133 58.000 0.046 0.000 1.271 177 F CB 0.477 39.473 39.000 -0.007 0.000 1.120 177 F HN 0.516 nan 8.300 nan 0.000 0.579 178 E N 2.571 122.877 120.200 0.178 0.000 1.932 178 E HA 0.081 4.431 4.350 -0.000 0.000 0.259 178 E C 0.910 177.610 176.600 0.167 0.000 1.099 178 E CA -0.131 56.352 56.400 0.138 0.000 0.970 178 E CB 0.354 30.116 29.700 0.103 0.000 1.143 178 E HN 0.687 nan 8.360 nan 0.000 0.441 179 S N 2.149 117.945 115.700 0.159 0.000 2.409 179 S HA -0.222 4.248 4.470 -0.000 0.000 0.237 179 S C 1.519 176.179 174.600 0.100 0.000 1.060 179 S CA 1.374 59.648 58.200 0.123 0.000 1.052 179 S CB 0.020 63.251 63.200 0.051 0.000 0.871 179 S HN 0.361 nan 8.310 nan 0.000 0.465 180 K N 0.276 120.726 120.400 0.084 0.000 2.358 180 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 180 K C 0.153 176.802 176.600 0.082 0.000 1.025 180 K CA 0.006 56.333 56.287 0.067 0.000 1.104 180 K CB 0.128 32.653 32.500 0.041 0.000 0.855 180 K HN 0.342 nan 8.250 nan 0.000 0.531 181 L N 3.406 124.693 121.223 0.106 0.000 2.353 181 L HA 0.228 4.568 4.340 -0.000 0.000 0.269 181 L C -0.377 176.555 176.870 0.103 0.000 1.085 181 L CA -0.246 54.652 54.840 0.096 0.000 0.938 181 L CB -0.031 42.093 42.059 0.107 0.000 1.312 181 L HN 0.115 nan 8.230 nan 0.000 0.429 182 R N 2.093 122.657 120.500 0.108 0.000 2.728 182 R HA 0.748 5.087 4.340 -0.000 0.000 0.274 182 R C -1.433 174.959 176.300 0.153 0.000 1.030 182 R CA -0.862 55.333 56.100 0.159 0.000 0.876 182 R CB 1.631 32.066 30.300 0.225 0.000 1.259 182 R HN 0.301 nan 8.270 nan 0.000 0.468 183 G N 0.592 109.509 108.800 0.195 0.000 2.753 183 G HA2 0.500 4.459 3.960 -0.000 0.000 0.295 183 G HA3 0.500 4.459 3.960 -0.000 0.000 0.295 183 G C -1.452 173.569 174.900 0.202 0.000 1.437 183 G CA -0.496 44.731 45.100 0.213 0.000 1.094 183 G HN 0.480 nan 8.290 nan 0.000 0.540 184 S N -0.121 115.665 115.700 0.144 0.000 2.664 184 S HA 0.777 5.246 4.470 -0.000 0.000 0.304 184 S C -0.971 173.657 174.600 0.047 0.000 1.099 184 S CA -0.661 57.602 58.200 0.105 0.000 1.003 184 S CB 1.780 65.013 63.200 0.055 0.000 1.092 184 S HN 0.919 nan 8.310 nan 0.000 0.525 185 H N 0.549 119.578 119.070 -0.067 0.000 3.017 185 H HA 0.555 5.111 4.556 -0.001 0.000 0.340 185 H C -1.414 173.841 175.328 -0.122 0.000 1.014 185 H CA -0.519 55.467 56.048 -0.103 0.000 1.341 185 H CB 0.519 30.244 29.762 -0.062 0.000 1.739 185 H HN 0.444 nan 8.280 nan 0.000 0.506 186 M N 4.002 123.292 119.600 -0.516 0.000 2.530 186 M HA 0.780 5.260 4.480 -0.000 0.000 0.307 186 M C -1.115 174.926 176.300 -0.432 0.000 1.161 186 M CA -0.863 54.202 55.300 -0.390 0.000 0.903 186 M CB 2.256 34.688 32.600 -0.280 0.000 1.711 186 M HN 0.744 nan 8.290 nan 0.000 0.451 187 A N 0.854 123.521 122.820 -0.256 0.000 2.612 187 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 187 A C -1.880 175.666 177.584 -0.064 0.000 1.075 187 A CA -0.672 51.274 52.037 -0.151 0.000 0.680 187 A CB 1.275 20.224 19.000 -0.085 0.000 1.279 187 A HN 0.894 nan 8.150 nan 0.000 0.411 188 H N 0.240 119.226 119.070 -0.140 0.000 2.668 188 H HA 0.715 5.271 4.556 -0.001 0.000 0.303 188 H C -0.948 174.282 175.328 -0.164 0.000 1.074 188 H CA 0.122 56.062 56.048 -0.181 0.000 1.406 188 H CB 0.807 30.475 29.762 -0.157 0.000 1.442 188 H HN 0.624 nan 8.280 nan 0.000 0.482 189 V N 6.109 125.664 119.914 -0.599 0.000 3.098 189 V HA 0.101 4.220 4.120 -0.000 0.000 0.294 189 V C -1.361 174.455 176.094 -0.463 0.000 1.351 189 V CA -0.677 61.372 62.300 -0.418 0.000 0.999 189 V CB 1.784 33.539 31.823 -0.113 0.000 1.104 189 V HN 0.838 nan 8.190 nan 0.000 0.438 190 Y N 3.172 123.331 120.300 -0.235 0.000 2.631 190 Y HA 0.217 4.767 4.550 -0.000 0.000 0.361 190 Y C 1.305 177.265 175.900 0.099 0.000 0.941 190 Y CA -0.515 57.440 58.100 -0.242 0.000 1.327 190 Y CB 0.637 38.867 38.460 -0.384 0.000 1.299 190 Y HN 0.865 nan 8.280 nan 0.000 0.578 191 D N 0.438 121.025 120.400 0.313 0.000 2.201 191 D HA -0.083 4.557 4.640 -0.000 0.000 0.209 191 D C 0.293 176.914 176.300 0.535 0.000 0.961 191 D CA 0.608 54.833 54.000 0.375 0.000 0.861 191 D CB 0.371 41.358 40.800 0.313 0.000 0.997 191 D HN 0.305 nan 8.370 nan 0.000 0.486 192 F N 0.548 120.739 119.950 0.402 0.000 2.604 192 F HA 0.507 5.035 4.527 0.001 0.000 0.316 192 F C -1.919 174.139 175.800 0.429 0.000 1.136 192 F CA -0.992 57.216 58.000 0.347 0.000 0.989 192 F CB 1.500 40.655 39.000 0.257 0.000 1.258 192 F HN -0.014 nan 8.300 nan 0.000 0.451 193 Y N 1.870 122.136 120.300 -0.058 0.000 2.750 193 Y HA 0.561 5.111 4.550 -0.001 0.000 0.335 193 Y C -1.991 173.811 175.900 -0.164 0.000 1.252 193 Y CA -1.621 56.496 58.100 0.029 0.000 1.064 193 Y CB 1.338 39.893 38.460 0.157 0.000 1.321 193 Y HN 0.438 nan 8.280 nan 0.000 0.451 194 K N 1.589 122.016 120.400 0.045 0.000 2.624 194 K HA 0.315 4.635 4.320 -0.000 0.000 0.200 194 K C -2.617 174.016 176.600 0.055 0.000 1.036 194 K CA -1.546 54.705 56.287 -0.060 0.000 1.029 194 K CB 1.593 34.063 32.500 -0.050 0.000 1.317 194 K HN 0.419 nan 8.250 nan 0.000 0.555 195 P HA -0.039 nan 4.420 nan 0.000 0.235 195 P C -0.368 176.967 177.300 0.060 0.000 1.177 195 P CA 0.377 63.557 63.100 0.133 0.000 0.785 195 P CB 0.202 32.022 31.700 0.200 0.000 0.885 196 N N 0.516 119.222 118.700 0.009 0.000 2.602 196 N HA 0.105 4.844 4.740 -0.000 0.000 0.238 196 N C 0.887 176.410 175.510 0.022 0.000 1.084 196 N CA -0.349 52.704 53.050 0.004 0.000 0.952 196 N CB 0.065 38.535 38.487 -0.027 0.000 1.244 196 N HN -0.276 nan 8.380 nan 0.000 0.512 197 L N 2.332 123.581 121.223 0.043 0.000 2.042 197 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 197 L C 2.219 179.152 176.870 0.104 0.000 1.076 197 L CA 1.546 56.424 54.840 0.063 0.000 0.749 197 L CB -1.239 40.847 42.059 0.044 0.000 0.893 197 L HN 0.603 nan 8.230 nan 0.000 0.432 198 A N -1.313 121.556 122.820 0.082 0.000 1.970 198 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 198 A C 1.475 179.158 177.584 0.165 0.000 1.170 198 A CA 0.895 52.998 52.037 0.110 0.000 0.645 198 A CB -0.440 18.591 19.000 0.053 0.000 0.816 198 A HN 0.463 nan 8.150 nan 0.000 0.447 199 S N -1.011 114.703 115.700 0.024 0.000 2.585 199 S HA 0.344 4.814 4.470 -0.000 0.000 0.277 199 S C 0.431 174.737 174.600 -0.490 0.000 1.241 199 S CA -0.181 57.901 58.200 -0.197 0.000 1.041 199 S CB 1.496 64.570 63.200 -0.210 0.000 0.987 199 S HN 0.379 nan 8.310 nan 0.000 0.512 200 E N 0.508 120.065 120.200 -1.072 0.000 2.338 200 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 200 E C -0.551 175.696 176.600 -0.589 0.000 1.007 200 E CA 0.641 56.352 56.400 -1.149 0.000 0.849 200 E CB 0.010 28.971 29.700 -1.231 0.000 0.774 200 E HN 0.703 nan 8.360 nan 0.000 0.506 201 Y N 1.386 121.535 120.300 -0.252 0.000 2.336 201 Y HA 0.201 4.751 4.550 -0.001 0.000 0.335 201 Y C -1.860 173.901 175.900 -0.231 0.000 1.046 201 Y CA -3.918 54.065 58.100 -0.195 0.000 1.198 201 Y CB -0.200 38.191 38.460 -0.114 0.000 1.182 201 Y HN -0.009 nan 8.280 nan 0.000 0.502 202 P HA 0.040 nan 4.420 nan 0.000 0.269 202 P C -0.498 176.570 177.300 -0.386 0.000 1.215 202 P CA -0.166 62.647 63.100 -0.477 0.000 0.780 202 P CB 1.222 32.307 31.700 -1.025 0.000 0.898 203 V N 3.072 122.641 119.914 -0.574 0.000 2.432 203 V HA 0.139 4.259 4.120 -0.000 0.000 0.271 203 V C 0.465 176.270 176.094 -0.480 0.000 1.046 203 V CA -0.155 61.832 62.300 -0.522 0.000 0.945 203 V CB 1.189 32.580 31.823 -0.721 0.000 0.992 203 V HN 0.249 nan 8.190 nan 0.000 0.471 204 V N 4.144 123.958 119.914 -0.167 0.000 2.487 204 V HA 0.391 4.510 4.120 -0.000 0.000 0.298 204 V C -0.225 175.929 176.094 0.100 0.000 1.028 204 V CA -0.559 61.774 62.300 0.056 0.000 0.860 204 V CB 1.982 33.921 31.823 0.193 0.000 0.991 204 V HN 0.876 nan 8.190 nan 0.000 0.427 205 D N 3.539 124.047 120.400 0.180 0.000 2.930 205 D HA 0.253 4.893 4.640 -0.000 0.000 0.304 205 D C 1.604 177.996 176.300 0.154 0.000 1.298 205 D CA 0.191 54.280 54.000 0.149 0.000 0.949 205 D CB 0.793 41.696 40.800 0.173 0.000 1.013 205 D HN 0.611 nan 8.370 nan 0.000 0.510 206 G N 2.127 111.007 108.800 0.134 0.000 2.852 206 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.225 206 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.225 206 G C 1.451 176.405 174.900 0.090 0.000 1.080 206 G CA 1.125 46.292 45.100 0.113 0.000 0.729 206 G HN 0.434 nan 8.290 nan 0.000 0.636 207 K N 0.017 120.462 120.400 0.076 0.000 1.965 207 K HA 0.005 4.325 4.320 -0.000 0.000 0.214 207 K C 2.443 179.092 176.600 0.081 0.000 1.042 207 K CA 0.914 57.240 56.287 0.065 0.000 0.950 207 K CB -0.665 31.867 32.500 0.054 0.000 0.733 207 K HN 0.186 nan 8.250 nan 0.000 0.441 208 L N 2.420 123.701 121.223 0.097 0.000 2.051 208 L HA -0.206 4.133 4.340 -0.000 0.000 0.214 208 L C 2.782 179.732 176.870 0.132 0.000 1.076 208 L CA 2.350 57.254 54.840 0.107 0.000 0.758 208 L CB -1.704 40.435 42.059 0.132 0.000 0.890 208 L HN 0.509 nan 8.230 nan 0.000 0.433 209 S N -1.454 114.350 115.700 0.174 0.000 2.419 209 S HA -0.282 4.188 4.470 -0.000 0.000 0.235 209 S C 1.914 176.601 174.600 0.144 0.000 1.019 209 S CA 1.706 60.037 58.200 0.218 0.000 0.982 209 S CB -0.218 63.144 63.200 0.271 0.000 0.789 209 S HN 0.609 nan 8.310 nan 0.000 0.490 210 Q N 0.253 120.105 119.800 0.087 0.000 2.226 210 Q HA 0.049 4.388 4.340 -0.000 0.000 0.199 210 Q C 1.813 177.821 176.000 0.014 0.000 0.945 210 Q CA 1.283 57.104 55.803 0.029 0.000 0.861 210 Q CB -0.171 28.579 28.738 0.020 0.000 0.953 210 Q HN 0.634 nan 8.270 nan 0.000 0.490 211 T N -0.515 114.040 114.554 0.001 0.000 2.946 211 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 211 T C 1.466 176.028 174.700 -0.231 0.000 1.104 211 T CA 0.936 62.977 62.100 -0.100 0.000 1.114 211 T CB -0.146 68.700 68.868 -0.038 0.000 0.867 211 T HN 0.368 nan 8.240 nan 0.000 0.513 212 C N -0.738 118.516 119.300 -0.076 0.000 2.563 212 C HA 0.260 4.720 4.460 -0.000 0.000 0.346 212 C C 2.203 177.155 174.990 -0.063 0.000 1.334 212 C CA -1.020 57.981 59.018 -0.028 0.000 1.938 212 C CB -0.972 26.850 27.740 0.136 0.000 2.445 212 C HN 0.628 nan 8.230 nan 0.000 0.541 213 Y N 1.413 121.508 120.300 -0.342 0.000 2.165 213 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 213 Y C 1.995 177.688 175.900 -0.345 0.000 1.155 213 Y CA 1.724 59.394 58.100 -0.717 0.000 1.164 213 Y CB -0.177 37.930 38.460 -0.588 0.000 0.978 213 Y HN 0.110 nan 8.280 nan 0.000 0.513 214 L N -0.663 120.550 121.223 -0.017 0.000 2.162 214 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 214 L C 2.383 179.179 176.870 -0.124 0.000 1.086 214 L CA 1.192 56.034 54.840 0.002 0.000 0.778 214 L CB -1.252 40.896 42.059 0.149 0.000 0.928 214 L HN 0.308 nan 8.230 nan 0.000 0.446 215 M N -0.592 118.762 119.600 -0.411 0.000 2.103 215 M HA -0.307 4.173 4.480 -0.000 0.000 0.255 215 M C 2.216 178.300 176.300 -0.360 0.000 1.074 215 M CA 2.329 57.382 55.300 -0.411 0.000 1.090 215 M CB -0.581 31.769 32.600 -0.417 0.000 1.325 215 M HN 0.324 nan 8.290 nan 0.000 0.403 216 A N -0.597 122.012 122.820 -0.352 0.000 1.930 216 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 216 A C 2.043 179.538 177.584 -0.147 0.000 1.176 216 A CA 1.056 52.864 52.037 -0.380 0.000 0.632 216 A CB -0.721 18.352 19.000 0.123 0.000 0.819 216 A HN 0.478 nan 8.150 nan 0.000 0.445 217 L N 0.068 121.152 121.223 -0.231 0.000 2.017 217 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 217 L C 1.714 178.463 176.870 -0.202 0.000 1.073 217 L CA 2.484 57.012 54.840 -0.519 0.000 0.745 217 L CB -0.513 41.102 42.059 -0.740 0.000 0.894 217 L HN 0.314 nan 8.230 nan 0.000 0.432 218 D N -0.935 119.426 120.400 -0.065 0.000 2.104 218 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 218 D C 2.323 178.668 176.300 0.074 0.000 0.994 218 D CA 1.639 55.679 54.000 0.068 0.000 0.830 218 D CB -0.300 40.587 40.800 0.145 0.000 0.959 218 D HN 0.398 nan 8.370 nan 0.000 0.452 219 S N -0.597 115.092 115.700 -0.019 0.000 2.355 219 S HA -0.136 4.333 4.470 -0.000 0.000 0.222 219 S C 2.284 176.893 174.600 0.015 0.000 1.031 219 S CA 1.021 59.213 58.200 -0.013 0.000 0.993 219 S CB -0.458 62.690 63.200 -0.087 0.000 0.859 219 S HN 0.334 nan 8.310 nan 0.000 0.453 220 C N 0.537 119.876 119.300 0.064 0.000 2.413 220 C HA -0.076 4.384 4.460 -0.000 0.000 0.276 220 C C 2.358 177.465 174.990 0.195 0.000 1.236 220 C CA 1.014 60.133 59.018 0.169 0.000 1.735 220 C CB -1.722 26.215 27.740 0.328 0.000 2.031 220 C HN 0.779 nan 8.230 nan 0.000 0.474 221 Y N 1.974 122.274 120.300 -0.001 0.000 2.181 221 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 221 Y C 2.585 178.492 175.900 0.013 0.000 1.146 221 Y CA 1.826 59.911 58.100 -0.025 0.000 1.164 221 Y CB -0.561 37.866 38.460 -0.055 0.000 0.982 221 Y HN 0.218 nan 8.280 nan 0.000 0.515 222 K N -0.588 119.849 120.400 0.062 0.000 2.057 222 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 222 K C 1.959 178.601 176.600 0.070 0.000 1.049 222 K CA 1.920 58.224 56.287 0.028 0.000 0.931 222 K CB -0.534 32.053 32.500 0.145 0.000 0.714 222 K HN 0.576 nan 8.250 nan 0.000 0.440 223 H N -0.128 118.932 119.070 -0.017 0.000 2.436 223 H HA -0.059 4.496 4.556 -0.001 0.000 0.294 223 H C 2.185 177.495 175.328 -0.030 0.000 1.048 223 H CA 0.859 56.909 56.048 0.002 0.000 1.353 223 H CB 0.242 30.036 29.762 0.052 0.000 1.414 223 H HN 0.156 nan 8.280 nan 0.000 0.536 224 L N 0.356 121.603 121.223 0.040 0.000 2.056 224 L HA -0.162 4.177 4.340 -0.000 0.000 0.207 224 L C 2.316 179.067 176.870 -0.198 0.000 1.078 224 L CA 1.039 55.823 54.840 -0.093 0.000 0.749 224 L CB -0.281 41.679 42.059 -0.166 0.000 0.901 224 L HN 0.264 nan 8.230 nan 0.000 0.433 225 C N 0.313 119.440 119.300 -0.289 0.000 2.413 225 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 225 C C 2.506 177.484 174.990 -0.021 0.000 1.236 225 C CA 0.895 59.797 59.018 -0.194 0.000 1.735 225 C CB -1.562 26.017 27.740 -0.268 0.000 2.031 225 C HN 0.633 nan 8.230 nan 0.000 0.474 226 N N 1.336 120.001 118.700 -0.059 0.000 2.061 226 N HA -0.129 4.610 4.740 -0.000 0.000 0.193 226 N C 1.715 177.221 175.510 -0.007 0.000 1.030 226 N CA 1.271 54.292 53.050 -0.049 0.000 0.856 226 N CB -0.413 38.000 38.487 -0.123 0.000 1.023 226 N HN 0.511 nan 8.380 nan 0.000 0.424 227 K N 0.374 120.776 120.400 0.003 0.000 2.063 227 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 227 K C 2.014 178.665 176.600 0.084 0.000 1.048 227 K CA 0.633 56.939 56.287 0.032 0.000 0.928 227 K CB -0.839 31.686 32.500 0.041 0.000 0.713 227 K HN 0.249 nan 8.250 nan 0.000 0.442 228 F N 2.714 122.637 119.950 -0.045 0.000 2.171 228 F HA -0.149 4.376 4.527 -0.002 0.000 0.300 228 F C 2.166 177.983 175.800 0.029 0.000 1.090 228 F CA 1.374 59.382 58.000 0.013 0.000 1.293 228 F CB 0.038 39.079 39.000 0.069 0.000 1.013 228 F HN 0.085 nan 8.300 nan 0.000 0.486 229 E N 0.452 120.735 120.200 0.138 0.000 2.049 229 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 229 E C 2.237 178.794 176.600 -0.072 0.000 1.007 229 E CA 1.725 58.133 56.400 0.014 0.000 0.809 229 E CB -0.266 29.454 29.700 0.034 0.000 0.749 229 E HN 0.453 nan 8.360 nan 0.000 0.450 230 K N 0.341 120.711 120.400 -0.049 0.000 1.978 230 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 230 K C 2.280 178.822 176.600 -0.098 0.000 1.049 230 K CA 0.955 57.206 56.287 -0.060 0.000 0.939 230 K CB -0.460 32.017 32.500 -0.037 0.000 0.721 230 K HN 0.021 nan 8.250 nan 0.000 0.441 231 L N 1.658 122.811 121.223 -0.116 0.000 1.978 231 L HA -0.230 4.110 4.340 -0.000 0.000 0.218 231 L C 1.959 178.691 176.870 -0.231 0.000 1.075 231 L CA 1.917 56.666 54.840 -0.152 0.000 0.767 231 L CB -0.636 41.342 42.059 -0.137 0.000 0.890 231 L HN 0.320 nan 8.230 nan 0.000 0.434 232 E N -2.695 117.250 120.200 -0.425 0.000 2.490 232 E HA 0.237 4.587 4.350 -0.000 0.000 0.209 232 E C 1.249 177.664 176.600 -0.308 0.000 0.971 232 E CA 0.622 56.752 56.400 -0.449 0.000 0.988 232 E CB 0.738 29.925 29.700 -0.856 0.000 1.029 232 E HN 0.539 nan 8.360 nan 0.000 0.496 233 G N 2.673 111.318 108.800 -0.259 0.000 2.176 233 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 233 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 233 G C 0.193 175.050 174.900 -0.072 0.000 0.986 233 G CA 0.675 45.700 45.100 -0.125 0.000 0.643 233 G HN 0.221 nan 8.290 nan 0.000 0.522 234 K N 0.622 120.979 120.400 -0.072 0.000 2.395 234 K HA 0.708 5.028 4.320 -0.000 0.000 0.247 234 K C -0.228 176.519 176.600 0.246 0.000 0.973 234 K CA -0.823 55.519 56.287 0.090 0.000 0.828 234 K CB 1.515 34.106 32.500 0.152 0.000 1.272 234 K HN 0.118 nan 8.250 nan 0.000 0.439 235 E N 2.308 122.627 120.200 0.197 0.000 2.316 235 E HA 0.117 4.466 4.350 -0.000 0.000 0.275 235 E C -1.079 175.657 176.600 0.225 0.000 1.029 235 E CA -0.517 56.001 56.400 0.196 0.000 0.871 235 E CB 0.367 30.107 29.700 0.067 0.000 1.022 235 E HN 0.493 nan 8.360 nan 0.000 0.418 236 F N 4.080 124.040 119.950 0.016 0.000 2.543 236 F HA 0.045 4.571 4.527 -0.002 0.000 0.375 236 F C 0.323 176.000 175.800 -0.206 0.000 1.075 236 F CA 0.340 58.138 58.000 -0.338 0.000 1.225 236 F CB 0.459 39.133 39.000 -0.543 0.000 1.099 236 F HN 0.400 nan 8.300 nan 0.000 0.561 237 S N 5.896 121.230 115.700 -0.609 0.000 2.677 237 S HA 0.437 4.907 4.470 -0.000 0.000 0.304 237 S C 0.994 175.275 174.600 -0.532 0.000 1.108 237 S CA -0.988 56.988 58.200 -0.373 0.000 0.944 237 S CB 1.282 64.323 63.200 -0.264 0.000 1.127 237 S HN 0.653 nan 8.310 nan 0.000 0.511 238 I N 1.388 121.770 120.570 -0.313 0.000 2.623 238 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 238 I C 1.194 177.150 176.117 -0.268 0.000 1.204 238 I CA 0.993 62.070 61.300 -0.371 0.000 1.444 238 I CB -0.858 36.733 38.000 -0.682 0.000 1.094 238 I HN 0.639 nan 8.210 nan 0.000 0.451 239 N N 0.801 119.305 118.700 -0.328 0.000 2.550 239 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 239 N C 0.870 176.255 175.510 -0.207 0.000 1.110 239 N CA 0.802 53.729 53.050 -0.205 0.000 0.912 239 N CB -0.153 38.243 38.487 -0.152 0.000 0.968 239 N HN 0.391 nan 8.380 nan 0.000 0.448 240 D N -0.110 120.025 120.400 -0.441 0.000 2.340 240 D HA 0.190 4.830 4.640 -0.000 0.000 0.217 240 D C -0.055 176.137 176.300 -0.181 0.000 1.081 240 D CA 0.180 53.903 54.000 -0.461 0.000 0.842 240 D CB 0.629 40.771 40.800 -1.096 0.000 0.934 240 D HN 0.094 nan 8.370 nan 0.000 0.511 241 A N 0.220 122.999 122.820 -0.069 0.000 2.488 241 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 241 A C -0.160 177.406 177.584 -0.030 0.000 1.044 241 A CA -0.656 51.352 52.037 -0.049 0.000 0.693 241 A CB 1.404 20.233 19.000 -0.286 0.000 1.272 241 A HN -0.233 nan 8.150 nan 0.000 0.402 242 D N -0.042 120.309 120.400 -0.081 0.000 2.149 242 D HA 0.096 4.736 4.640 -0.000 0.000 0.201 242 D C -0.540 175.462 176.300 -0.498 0.000 0.972 242 D CA 2.042 55.877 54.000 -0.275 0.000 0.835 242 D CB -0.045 40.591 40.800 -0.274 0.000 0.966 242 D HN 0.556 nan 8.370 nan 0.000 0.476 243 Y N -1.191 119.117 120.300 0.013 0.000 2.470 243 Y HA 0.412 4.956 4.550 -0.010 0.000 0.341 243 Y C -1.083 174.745 175.900 -0.121 0.000 1.021 243 Y CA -1.229 56.909 58.100 0.064 0.000 1.025 243 Y CB 1.337 39.806 38.460 0.015 0.000 1.266 243 Y HN -0.294 nan 8.280 nan 0.000 0.448 244 F N 2.504 122.610 119.950 0.260 0.000 2.411 244 F HA 0.637 5.164 4.527 0.000 0.000 0.352 244 F C -0.286 175.498 175.800 -0.027 0.000 1.123 244 F CA -1.145 56.899 58.000 0.074 0.000 1.044 244 F CB 1.222 40.375 39.000 0.255 0.000 1.135 244 F HN 0.070 nan 8.300 nan 0.000 0.461 245 V N 4.420 124.209 119.914 -0.208 0.000 2.513 245 V HA 0.532 4.651 4.120 -0.000 0.000 0.299 245 V C -0.619 175.293 176.094 -0.304 0.000 1.035 245 V CA -0.952 61.296 62.300 -0.086 0.000 0.889 245 V CB 1.697 33.493 31.823 -0.044 0.000 0.988 245 V HN 0.493 nan 8.190 nan 0.000 0.440 246 F N 0.879 120.926 119.950 0.162 0.000 2.588 246 F HA 0.478 5.004 4.527 -0.001 0.000 0.314 246 F C 0.102 176.019 175.800 0.195 0.000 1.069 246 F CA -0.978 57.174 58.000 0.253 0.000 0.931 246 F CB 1.345 40.530 39.000 0.309 0.000 1.260 246 F HN 0.606 nan 8.300 nan 0.000 0.465 247 H N 0.473 119.758 119.070 0.357 0.000 2.964 247 H HA 0.268 4.824 4.556 -0.001 0.000 0.328 247 H C -0.627 174.865 175.328 0.273 0.000 1.030 247 H CA 0.198 56.402 56.048 0.260 0.000 1.445 247 H CB 0.660 30.587 29.762 0.275 0.000 1.449 247 H HN 0.418 nan 8.280 nan 0.000 0.581 248 S N 8.275 123.776 115.700 -0.332 0.000 2.080 248 S HA 0.144 4.614 4.470 -0.000 0.000 0.162 248 S C -1.831 172.538 174.600 -0.385 0.000 1.618 248 S CA -0.873 57.166 58.200 -0.268 0.000 1.200 248 S CB 0.955 64.116 63.200 -0.065 0.000 1.135 248 S HN 0.734 nan 8.310 nan 0.000 0.455 249 P HA -0.028 nan 4.420 nan 0.000 0.223 249 P C -0.343 176.943 177.300 -0.022 0.000 1.151 249 P CA 1.057 64.034 63.100 -0.206 0.000 0.787 249 P CB -0.173 31.483 31.700 -0.073 0.000 0.788 250 Y N -5.153 115.090 120.300 -0.096 0.000 2.661 250 Y HA 0.333 4.883 4.550 0.000 0.000 0.339 250 Y C 0.688 176.537 175.900 -0.086 0.000 1.186 250 Y CA -1.181 56.873 58.100 -0.077 0.000 1.137 250 Y CB -0.970 37.446 38.460 -0.074 0.000 1.354 250 Y HN -0.388 nan 8.280 nan 0.000 0.469 251 N N 1.012 119.746 118.700 0.058 0.000 2.309 251 N HA -0.193 4.547 4.740 -0.000 0.000 0.182 251 N C 1.491 176.979 175.510 -0.036 0.000 1.018 251 N CA 1.447 54.490 53.050 -0.011 0.000 0.876 251 N CB 0.153 38.661 38.487 0.036 0.000 0.972 251 N HN 0.717 nan 8.380 nan 0.000 0.434 252 K N 1.772 122.245 120.400 0.121 0.000 2.020 252 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 252 K C 2.038 178.578 176.600 -0.100 0.000 1.050 252 K CA 1.082 57.409 56.287 0.066 0.000 0.929 252 K CB -1.049 31.577 32.500 0.209 0.000 0.714 252 K HN 0.210 nan 8.250 nan 0.000 0.443 253 L N 0.327 121.397 121.223 -0.255 0.000 2.191 253 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 253 L C 2.028 178.629 176.870 -0.449 0.000 1.103 253 L CA 1.127 55.694 54.840 -0.455 0.000 0.769 253 L CB -0.295 41.248 42.059 -0.860 0.000 0.908 253 L HN 0.046 nan 8.230 nan 0.000 0.438 254 V N -0.212 119.470 119.914 -0.387 0.000 2.287 254 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 254 V C 2.498 178.391 176.094 -0.334 0.000 1.053 254 V CA 2.296 64.393 62.300 -0.338 0.000 1.027 254 V CB -0.664 31.067 31.823 -0.154 0.000 0.646 254 V HN 0.618 nan 8.190 nan 0.000 0.447 255 Q N -0.040 119.590 119.800 -0.283 0.000 2.119 255 Q HA -0.205 4.134 4.340 -0.000 0.000 0.201 255 Q C 2.140 177.978 176.000 -0.270 0.000 0.972 255 Q CA 1.361 56.915 55.803 -0.414 0.000 0.847 255 Q CB -0.320 28.083 28.738 -0.557 0.000 0.903 255 Q HN 0.606 nan 8.270 nan 0.000 0.433 256 K N 0.480 120.743 120.400 -0.228 0.000 2.362 256 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 256 K C 2.086 178.601 176.600 -0.141 0.000 1.046 256 K CA 0.904 57.094 56.287 -0.162 0.000 0.952 256 K CB 0.098 32.511 32.500 -0.145 0.000 0.753 256 K HN 0.006 nan 8.250 nan 0.000 0.466 257 S N 0.796 116.366 115.700 -0.216 0.000 2.362 257 S HA -0.055 4.415 4.470 -0.000 0.000 0.221 257 S C 1.548 176.065 174.600 -0.138 0.000 1.032 257 S CA 0.622 58.714 58.200 -0.180 0.000 0.973 257 S CB -0.206 62.831 63.200 -0.273 0.000 0.849 257 S HN 0.313 nan 8.310 nan 0.000 0.465 258 F N 2.777 122.505 119.950 -0.371 0.000 2.113 258 F HA -0.034 4.493 4.527 -0.001 0.000 0.297 258 F C 2.321 178.041 175.800 -0.133 0.000 1.103 258 F CA 1.171 59.078 58.000 -0.154 0.000 1.248 258 F CB -0.686 38.303 39.000 -0.019 0.000 0.999 258 F HN 0.177 nan 8.300 nan 0.000 0.475 259 A N 0.202 123.118 122.820 0.160 0.000 2.084 259 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 259 A C 2.128 179.708 177.584 -0.006 0.000 1.161 259 A CA 1.940 54.021 52.037 0.074 0.000 0.653 259 A CB -0.865 18.166 19.000 0.052 0.000 0.802 259 A HN 0.491 nan 8.150 nan 0.000 0.457 260 R N -0.437 120.027 120.500 -0.060 0.000 2.200 260 R HA 0.177 4.517 4.340 -0.000 0.000 0.208 260 R C 1.752 177.996 176.300 -0.094 0.000 1.033 260 R CA 0.734 56.825 56.100 -0.015 0.000 1.000 260 R CB -0.414 29.881 30.300 -0.009 0.000 0.906 260 R HN 0.514 nan 8.270 nan 0.000 0.462 261 L N -0.198 120.826 121.223 -0.331 0.000 1.973 261 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 261 L C 2.124 178.752 176.870 -0.402 0.000 1.073 261 L CA 1.003 55.473 54.840 -0.617 0.000 0.746 261 L CB -0.777 40.678 42.059 -1.006 0.000 0.891 261 L HN 0.269 nan 8.230 nan 0.000 0.433 262 L N -0.061 120.891 121.223 -0.451 0.000 2.077 262 L HA -0.386 3.954 4.340 -0.000 0.000 0.231 262 L C 2.657 179.468 176.870 -0.098 0.000 1.100 262 L CA 2.643 57.352 54.840 -0.219 0.000 0.819 262 L CB -1.039 40.957 42.059 -0.105 0.000 0.913 262 L HN 0.359 nan 8.230 nan 0.000 0.446 263 Y N 1.022 121.199 120.300 -0.205 0.000 2.224 263 Y HA -0.233 4.316 4.550 -0.001 0.000 0.289 263 Y C 2.495 178.228 175.900 -0.277 0.000 1.146 263 Y CA 2.064 59.893 58.100 -0.452 0.000 1.182 263 Y CB -0.444 37.844 38.460 -0.286 0.000 0.983 263 Y HN 0.357 nan 8.280 nan 0.000 0.524 264 N N 0.669 119.198 118.700 -0.285 0.000 2.104 264 N HA -0.196 4.543 4.740 -0.000 0.000 0.190 264 N C 1.272 176.678 175.510 -0.174 0.000 1.024 264 N CA 1.692 54.611 53.050 -0.219 0.000 0.853 264 N CB -0.463 38.097 38.487 0.121 0.000 1.008 264 N HN 0.477 nan 8.380 nan 0.000 0.424 265 D N 0.516 120.861 120.400 -0.093 0.000 2.133 265 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 265 D C 1.681 177.894 176.300 -0.146 0.000 0.997 265 D CA 0.552 54.501 54.000 -0.085 0.000 0.840 265 D CB -0.518 40.239 40.800 -0.070 0.000 0.947 265 D HN 0.254 nan 8.370 nan 0.000 0.452 266 F N 1.419 121.138 119.950 -0.385 0.000 2.010 266 F HA -0.207 4.319 4.527 -0.001 0.000 0.296 266 F C 2.215 177.811 175.800 -0.340 0.000 1.146 266 F CA 1.357 59.122 58.000 -0.391 0.000 1.181 266 F CB -0.378 38.190 39.000 -0.719 0.000 0.965 266 F HN -0.133 nan 8.300 nan 0.000 0.480 267 L N 0.207 121.106 121.223 -0.540 0.000 2.123 267 L HA -0.316 4.024 4.340 -0.000 0.000 0.217 267 L C 2.383 179.013 176.870 -0.400 0.000 1.081 267 L CA 1.850 56.382 54.840 -0.513 0.000 0.772 267 L CB -0.861 40.935 42.059 -0.438 0.000 0.890 267 L HN 0.307 nan 8.230 nan 0.000 0.437 268 R N -0.491 119.824 120.500 -0.309 0.000 2.317 268 R HA 0.016 4.356 4.340 -0.000 0.000 0.208 268 R C 0.351 176.526 176.300 -0.209 0.000 0.914 268 R CA 0.068 56.041 56.100 -0.212 0.000 1.060 268 R CB -0.099 30.114 30.300 -0.145 0.000 1.015 268 R HN 0.374 nan 8.270 nan 0.000 0.498 269 N N 0.358 118.886 118.700 -0.287 0.000 2.714 269 N HA -0.211 4.529 4.740 -0.000 0.000 0.253 269 N C -0.802 174.638 175.510 -0.116 0.000 1.024 269 N CA 0.241 53.154 53.050 -0.229 0.000 0.726 269 N CB -0.292 38.056 38.487 -0.230 0.000 0.908 269 N HN 0.353 nan 8.380 nan 0.000 0.542 270 A N -0.096 122.668 122.820 -0.093 0.000 2.242 270 A HA 0.546 4.866 4.320 -0.000 0.000 0.304 270 A C 1.582 179.145 177.584 -0.036 0.000 1.100 270 A CA 0.220 52.221 52.037 -0.060 0.000 0.860 270 A CB 0.570 19.530 19.000 -0.067 0.000 1.168 270 A HN 0.727 nan 8.150 nan 0.000 0.503 271 S N 0.221 115.900 115.700 -0.034 0.000 2.399 271 S HA -0.255 4.215 4.470 -0.000 0.000 0.235 271 S C 1.706 176.304 174.600 -0.004 0.000 1.063 271 S CA 2.854 61.043 58.200 -0.019 0.000 1.070 271 S CB -0.852 62.330 63.200 -0.031 0.000 0.904 271 S HN 1.686 nan 8.310 nan 0.000 0.456 272 S N -0.573 115.107 115.700 -0.033 0.000 2.603 272 S HA 0.305 4.775 4.470 -0.000 0.000 0.220 272 S C 0.327 174.968 174.600 0.068 0.000 0.967 272 S CA -0.353 57.836 58.200 -0.018 0.000 0.920 272 S CB -0.464 62.631 63.200 -0.175 0.000 0.773 272 S HN 0.408 nan 8.310 nan 0.000 0.529 273 I N 4.431 125.047 120.570 0.077 0.000 2.287 273 I HA 0.305 4.474 4.170 -0.000 0.000 0.290 273 I C -0.209 175.997 176.117 0.147 0.000 1.069 273 I CA -1.175 60.218 61.300 0.155 0.000 1.237 273 I CB 0.567 38.674 38.000 0.178 0.000 1.418 273 I HN 0.252 nan 8.210 nan 0.000 0.481 274 D N 4.095 124.590 120.400 0.158 0.000 2.451 274 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 274 D C 1.029 177.407 176.300 0.130 0.000 1.201 274 D CA -0.342 53.731 54.000 0.122 0.000 1.028 274 D CB 0.564 41.425 40.800 0.101 0.000 1.095 274 D HN 0.255 nan 8.370 nan 0.000 0.539 275 E N -0.163 120.095 120.200 0.097 0.000 2.058 275 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 275 E C 1.984 178.638 176.600 0.090 0.000 0.997 275 E CA 1.965 58.420 56.400 0.091 0.000 0.801 275 E CB -0.883 28.855 29.700 0.063 0.000 0.746 275 E HN 0.538 nan 8.360 nan 0.000 0.450 276 A N 0.492 123.353 122.820 0.070 0.000 1.972 276 A HA -0.054 4.265 4.320 -0.000 0.000 0.219 276 A C 2.377 179.989 177.584 0.047 0.000 1.169 276 A CA 2.081 54.146 52.037 0.045 0.000 0.635 276 A CB -0.775 18.240 19.000 0.025 0.000 0.810 276 A HN 0.337 nan 8.150 nan 0.000 0.446 277 A N -0.384 122.494 122.820 0.095 0.000 1.873 277 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 277 A C 2.107 179.804 177.584 0.189 0.000 1.186 277 A CA 1.752 53.863 52.037 0.125 0.000 0.616 277 A CB -0.455 18.696 19.000 0.251 0.000 0.823 277 A HN 0.483 nan 8.150 nan 0.000 0.442 278 K N -0.290 120.277 120.400 0.277 0.000 2.113 278 K HA -0.221 4.098 4.320 -0.000 0.000 0.208 278 K C 1.965 178.700 176.600 0.226 0.000 1.047 278 K CA 1.922 58.450 56.287 0.402 0.000 0.928 278 K CB -0.136 32.578 32.500 0.358 0.000 0.716 278 K HN 0.700 nan 8.250 nan 0.000 0.446 279 E N 0.118 120.384 120.200 0.111 0.000 2.028 279 E HA -0.160 4.189 4.350 -0.000 0.000 0.190 279 E C 1.974 178.554 176.600 -0.033 0.000 0.984 279 E CA 1.068 57.493 56.400 0.041 0.000 0.800 279 E CB 0.024 29.737 29.700 0.021 0.000 0.758 279 E HN 0.170 nan 8.360 nan 0.000 0.448 280 K N 0.610 120.962 120.400 -0.079 0.000 2.034 280 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 280 K C 1.873 178.369 176.600 -0.173 0.000 1.051 280 K CA 1.752 57.940 56.287 -0.164 0.000 0.931 280 K CB -0.354 31.987 32.500 -0.265 0.000 0.715 280 K HN 0.066 nan 8.250 nan 0.000 0.446 281 F N 0.582 120.424 119.950 -0.179 0.000 2.333 281 F HA -0.197 4.329 4.527 -0.001 0.000 0.300 281 F C 2.523 178.158 175.800 -0.276 0.000 1.083 281 F CA 0.869 58.655 58.000 -0.356 0.000 1.395 281 F CB -0.182 38.077 39.000 -1.236 0.000 1.056 281 F HN 0.075 nan 8.300 nan 0.000 0.529 282 T N 0.753 115.281 114.554 -0.044 0.000 2.788 282 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 282 T C -0.525 174.165 174.700 -0.017 0.000 1.044 282 T CA 1.294 63.431 62.100 0.062 0.000 1.139 282 T CB -1.051 67.890 68.868 0.123 0.000 0.867 282 T HN 0.117 nan 8.240 nan 0.000 0.454 283 P HA -0.118 nan 4.420 nan 0.000 0.217 283 P C 0.540 177.661 177.300 -0.298 0.000 1.148 283 P CA 1.358 64.249 63.100 -0.349 0.000 0.828 283 P CB -0.278 31.046 31.700 -0.628 0.000 0.783 284 Y N 0.283 120.619 120.300 0.059 0.000 2.529 284 Y HA 0.001 4.550 4.550 -0.000 0.000 0.290 284 Y C 2.654 178.647 175.900 0.154 0.000 1.177 284 Y CA 0.666 58.817 58.100 0.085 0.000 1.305 284 Y CB -1.246 37.262 38.460 0.080 0.000 1.047 284 Y HN 0.059 nan 8.280 nan 0.000 0.522 285 S N -1.098 114.773 115.700 0.286 0.000 2.374 285 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 285 S C 1.900 176.608 174.600 0.180 0.000 1.037 285 S CA 1.676 60.047 58.200 0.285 0.000 1.024 285 S CB -0.812 62.547 63.200 0.265 0.000 0.861 285 S HN 0.324 nan 8.310 nan 0.000 0.456 286 S N 1.369 117.144 115.700 0.125 0.000 2.660 286 S HA 0.351 4.820 4.470 -0.000 0.000 0.223 286 S C 0.373 175.024 174.600 0.085 0.000 0.963 286 S CA -0.111 58.141 58.200 0.086 0.000 0.932 286 S CB -0.560 62.673 63.200 0.054 0.000 0.775 286 S HN 0.390 nan 8.310 nan 0.000 0.531 287 L N 1.565 122.857 121.223 0.114 0.000 2.371 287 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 287 L C 0.825 177.738 176.870 0.071 0.000 1.124 287 L CA -0.415 54.480 54.840 0.091 0.000 0.816 287 L CB 0.927 43.048 42.059 0.102 0.000 1.129 287 L HN 0.068 nan 8.230 nan 0.000 0.448 288 S N 1.889 117.620 115.700 0.051 0.000 2.584 288 S HA 0.132 4.602 4.470 -0.000 0.000 0.270 288 S C 1.243 175.850 174.600 0.012 0.000 1.346 288 S CA -0.561 57.666 58.200 0.044 0.000 1.018 288 S CB 0.656 63.886 63.200 0.051 0.000 0.899 288 S HN 0.524 nan 8.310 nan 0.000 0.542 289 L N 1.444 122.672 121.223 0.007 0.000 1.990 289 L HA -0.052 4.288 4.340 -0.000 0.000 0.213 289 L C 1.702 178.553 176.870 -0.032 0.000 1.072 289 L CA 2.015 56.802 54.840 -0.089 0.000 0.755 289 L CB -1.323 40.783 42.059 0.078 0.000 0.889 289 L HN 0.503 nan 8.230 nan 0.000 0.432 290 D N -0.080 120.408 120.400 0.146 0.000 2.357 290 D HA -0.168 4.472 4.640 -0.000 0.000 0.216 290 D C 1.975 178.335 176.300 0.100 0.000 0.973 290 D CA 1.382 55.491 54.000 0.181 0.000 0.912 290 D CB -0.066 40.812 40.800 0.131 0.000 0.900 290 D HN 0.640 nan 8.370 nan 0.000 0.501 291 E N -0.827 119.391 120.200 0.031 0.000 2.201 291 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 291 E C 2.009 178.568 176.600 -0.069 0.000 0.957 291 E CA 0.482 56.885 56.400 0.005 0.000 0.858 291 E CB 0.310 30.022 29.700 0.021 0.000 0.816 291 E HN 0.233 nan 8.360 nan 0.000 0.475 292 S N -0.125 115.462 115.700 -0.189 0.000 2.402 292 S HA -0.150 4.319 4.470 -0.000 0.000 0.229 292 S C 1.814 176.181 174.600 -0.388 0.000 1.021 292 S CA 0.731 58.722 58.200 -0.348 0.000 0.974 292 S CB -0.534 62.412 63.200 -0.423 0.000 0.800 292 S HN 0.292 nan 8.310 nan 0.000 0.484 293 Y N 1.162 121.438 120.300 -0.039 0.000 2.206 293 Y HA 0.106 4.656 4.550 -0.001 0.000 0.292 293 Y C 2.872 178.748 175.900 -0.040 0.000 1.123 293 Y CA 0.759 58.837 58.100 -0.036 0.000 1.142 293 Y CB -0.319 38.142 38.460 0.001 0.000 1.006 293 Y HN 0.252 nan 8.280 nan 0.000 0.518 294 Q N 0.661 120.528 119.800 0.112 0.000 2.482 294 Q HA 0.014 4.354 4.340 -0.000 0.000 0.209 294 Q C 0.061 176.066 176.000 0.008 0.000 0.961 294 Q CA 0.145 55.986 55.803 0.063 0.000 0.945 294 Q CB 0.134 28.912 28.738 0.067 0.000 1.012 294 Q HN 0.080 nan 8.270 nan 0.000 0.515 295 S N -0.512 115.164 115.700 -0.040 0.000 2.438 295 S HA 0.315 4.785 4.470 -0.000 0.000 0.316 295 S C 0.603 175.139 174.600 -0.107 0.000 1.084 295 S CA -0.596 57.563 58.200 -0.067 0.000 1.107 295 S CB 0.584 63.737 63.200 -0.079 0.000 0.981 295 S HN 0.299 nan 8.310 nan 0.000 0.466 296 R N 2.871 123.328 120.500 -0.071 0.000 2.090 296 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 296 R C 1.078 177.313 176.300 -0.109 0.000 1.110 296 R CA 1.319 57.370 56.100 -0.082 0.000 0.973 296 R CB -0.237 30.034 30.300 -0.049 0.000 0.869 296 R HN 0.598 nan 8.270 nan 0.000 0.440 297 D N 1.277 121.632 120.400 -0.075 0.000 2.133 297 D HA -0.221 4.419 4.640 -0.000 0.000 0.192 297 D C 1.833 177.984 176.300 -0.248 0.000 1.001 297 D CA 1.011 54.980 54.000 -0.052 0.000 0.844 297 D CB -0.243 40.635 40.800 0.130 0.000 0.944 297 D HN 0.127 nan 8.370 nan 0.000 0.447 298 L N 0.931 121.868 121.223 -0.477 0.000 2.083 298 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 298 L C 2.073 178.673 176.870 -0.449 0.000 1.083 298 L CA 1.513 55.882 54.840 -0.785 0.000 0.752 298 L CB -0.181 41.402 42.059 -0.794 0.000 0.899 298 L HN 0.096 nan 8.230 nan 0.000 0.433 299 E N 0.152 120.175 120.200 -0.295 0.000 2.031 299 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 299 E C 2.038 178.534 176.600 -0.173 0.000 0.994 299 E CA 1.482 57.762 56.400 -0.201 0.000 0.800 299 E CB -0.316 29.298 29.700 -0.144 0.000 0.752 299 E HN 0.475 nan 8.360 nan 0.000 0.447 300 K N 1.647 121.950 120.400 -0.162 0.000 2.052 300 K HA -0.224 4.096 4.320 -0.000 0.000 0.215 300 K C 2.106 178.616 176.600 -0.149 0.000 1.053 300 K CA 2.091 58.299 56.287 -0.131 0.000 0.934 300 K CB -0.343 32.096 32.500 -0.101 0.000 0.717 300 K HN 0.029 nan 8.250 nan 0.000 0.450 301 V N 1.389 121.180 119.914 -0.205 0.000 2.453 301 V HA -0.163 3.956 4.120 -0.000 0.000 0.247 301 V C 2.418 178.350 176.094 -0.270 0.000 1.048 301 V CA 1.869 64.023 62.300 -0.244 0.000 1.049 301 V CB -0.182 31.468 31.823 -0.289 0.000 0.672 301 V HN 0.408 nan 8.190 nan 0.000 0.457 302 S N -0.231 115.357 115.700 -0.188 0.000 2.359 302 S HA -0.287 4.183 4.470 -0.000 0.000 0.224 302 S C 1.971 176.573 174.600 0.003 0.000 1.035 302 S CA 1.618 59.818 58.200 0.001 0.000 1.018 302 S CB -0.360 62.871 63.200 0.051 0.000 0.876 302 S HN 0.647 nan 8.310 nan 0.000 0.448 303 Q N 0.509 120.277 119.800 -0.055 0.000 2.167 303 Q HA -0.096 4.243 4.340 -0.000 0.000 0.202 303 Q C 2.385 178.364 176.000 -0.036 0.000 0.970 303 Q CA 0.861 56.631 55.803 -0.054 0.000 0.855 303 Q CB -0.140 28.528 28.738 -0.116 0.000 0.911 303 Q HN 0.586 nan 8.270 nan 0.000 0.438 304 Q N -0.085 119.679 119.800 -0.060 0.000 2.083 304 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 304 Q C 1.985 177.972 176.000 -0.021 0.000 0.969 304 Q CA 0.633 56.403 55.803 -0.055 0.000 0.838 304 Q CB 0.246 28.932 28.738 -0.085 0.000 0.900 304 Q HN 0.298 nan 8.270 nan 0.000 0.436 305 L N -0.048 121.160 121.223 -0.024 0.000 2.131 305 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 305 L C 2.175 179.151 176.870 0.176 0.000 1.092 305 L CA 1.616 56.484 54.840 0.047 0.000 0.759 305 L CB -1.408 40.676 42.059 0.042 0.000 0.903 305 L HN 0.171 nan 8.230 nan 0.000 0.435 306 A N -1.110 121.830 122.820 0.201 0.000 2.169 306 A HA -0.130 4.190 4.320 -0.000 0.000 0.212 306 A C 2.307 180.090 177.584 0.332 0.000 1.153 306 A CA 0.635 52.896 52.037 0.373 0.000 0.756 306 A CB -0.247 18.979 19.000 0.377 0.000 0.813 306 A HN 0.254 nan 8.150 nan 0.000 0.471 307 K N 0.011 120.504 120.400 0.154 0.000 2.074 307 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 307 K C 2.153 178.833 176.600 0.134 0.000 1.048 307 K CA 2.269 58.615 56.287 0.098 0.000 0.926 307 K CB -0.189 32.323 32.500 0.021 0.000 0.713 307 K HN 0.636 nan 8.250 nan 0.000 0.444 308 T N -2.831 111.771 114.554 0.081 0.000 3.031 308 T HA -0.001 4.348 4.350 -0.000 0.000 0.254 308 T C 1.820 176.535 174.700 0.026 0.000 1.060 308 T CA 0.302 62.401 62.100 -0.002 0.000 1.135 308 T CB -0.392 68.409 68.868 -0.111 0.000 0.896 308 T HN 0.246 nan 8.240 nan 0.000 0.472 309 Y N 0.134 120.506 120.300 0.120 0.000 2.114 309 Y HA -0.075 4.473 4.550 -0.003 0.000 0.284 309 Y C 2.475 178.361 175.900 -0.024 0.000 1.143 309 Y CA 1.521 59.714 58.100 0.155 0.000 1.135 309 Y CB -0.481 38.193 38.460 0.358 0.000 0.980 309 Y HN 0.308 nan 8.280 nan 0.000 0.499 310 Y N 1.373 121.598 120.300 -0.125 0.000 2.241 310 Y HA -0.316 4.236 4.550 0.004 0.000 0.286 310 Y C 1.810 177.521 175.900 -0.315 0.000 1.166 310 Y CA 1.825 59.497 58.100 -0.713 0.000 1.203 310 Y CB -0.425 37.705 38.460 -0.550 0.000 0.977 310 Y HN 0.170 nan 8.280 nan 0.000 0.529 311 D N 0.131 120.463 120.400 -0.114 0.000 2.224 311 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 311 D C 2.112 178.325 176.300 -0.144 0.000 0.965 311 D CA 1.207 55.125 54.000 -0.136 0.000 0.852 311 D CB -0.148 40.656 40.800 0.007 0.000 0.947 311 D HN 0.559 nan 8.370 nan 0.000 0.494 312 A N 0.967 123.734 122.820 -0.088 0.000 1.887 312 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 312 A C 2.062 179.605 177.584 -0.069 0.000 1.198 312 A CA 0.795 52.807 52.037 -0.042 0.000 0.628 312 A CB 0.087 19.101 19.000 0.023 0.000 0.847 312 A HN 0.036 nan 8.150 nan 0.000 0.449 313 K N -0.760 119.593 120.400 -0.078 0.000 2.244 313 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 313 K C 1.568 178.227 176.600 0.100 0.000 1.052 313 K CA 1.033 57.335 56.287 0.025 0.000 0.980 313 K CB 0.261 32.950 32.500 0.315 0.000 0.838 313 K HN 0.284 nan 8.250 nan 0.000 0.481 314 V N 0.849 120.589 119.914 -0.289 0.000 2.788 314 V HA -0.078 4.042 4.120 -0.000 0.000 0.241 314 V C 2.214 178.053 176.094 -0.425 0.000 1.083 314 V CA 0.640 62.754 62.300 -0.310 0.000 1.103 314 V CB -0.147 31.363 31.823 -0.521 0.000 0.800 314 V HN 0.213 nan 8.190 nan 0.000 0.476 315 Q N 0.970 120.330 119.800 -0.733 0.000 2.156 315 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 315 Q C -0.474 175.436 176.000 -0.149 0.000 0.995 315 Q CA 2.595 58.132 55.803 -0.444 0.000 0.877 315 Q CB -1.365 27.175 28.738 -0.329 0.000 0.920 315 Q HN 0.492 nan 8.270 nan 0.000 0.416 316 P HA 0.028 nan 4.420 nan 0.000 0.249 316 P C 0.338 177.618 177.300 -0.034 0.000 1.241 316 P CA 1.004 64.086 63.100 -0.031 0.000 0.781 316 P CB -0.298 31.396 31.700 -0.009 0.000 1.088 317 T N -5.765 108.781 114.554 -0.014 0.000 3.069 317 T HA 0.015 4.364 4.350 -0.000 0.000 0.252 317 T C 1.351 176.070 174.700 0.033 0.000 1.053 317 T CA 0.683 62.793 62.100 0.016 0.000 0.964 317 T CB -0.925 67.996 68.868 0.088 0.000 1.005 317 T HN 0.129 nan 8.240 nan 0.000 0.532 318 T N -0.699 113.865 114.554 0.018 0.000 3.060 318 T HA 0.332 4.682 4.350 -0.000 0.000 0.249 318 T C 1.713 176.420 174.700 0.012 0.000 1.079 318 T CA -0.395 61.720 62.100 0.025 0.000 1.013 318 T CB -0.326 68.563 68.868 0.036 0.000 0.975 318 T HN 0.243 nan 8.240 nan 0.000 0.518 319 L N 1.135 122.366 121.223 0.013 0.000 1.956 319 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 319 L C 2.608 179.457 176.870 -0.034 0.000 1.073 319 L CA 1.914 56.758 54.840 0.006 0.000 0.762 319 L CB -0.531 41.553 42.059 0.042 0.000 0.889 319 L HN 0.224 nan 8.230 nan 0.000 0.433 320 V N 0.026 119.916 119.914 -0.041 0.000 2.307 320 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 320 V C -0.245 175.778 176.094 -0.118 0.000 1.045 320 V CA 1.657 63.895 62.300 -0.103 0.000 1.024 320 V CB -1.890 29.896 31.823 -0.062 0.000 0.651 320 V HN 0.340 nan 8.190 nan 0.000 0.449 321 P HA -0.184 nan 4.420 nan 0.000 0.216 321 P C 1.604 178.865 177.300 -0.065 0.000 1.153 321 P CA 1.540 64.609 63.100 -0.051 0.000 0.858 321 P CB -0.043 31.647 31.700 -0.015 0.000 0.789 322 K N -1.114 119.257 120.400 -0.048 0.000 2.365 322 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 322 K C 1.745 178.306 176.600 -0.064 0.000 1.045 322 K CA 0.835 57.100 56.287 -0.035 0.000 0.962 322 K CB -0.013 32.480 32.500 -0.011 0.000 0.759 322 K HN 0.070 nan 8.250 nan 0.000 0.469 323 Q N -0.619 119.113 119.800 -0.114 0.000 2.219 323 Q HA 0.110 4.450 4.340 -0.000 0.000 0.209 323 Q C 0.849 176.702 176.000 -0.246 0.000 0.854 323 Q CA 0.299 56.011 55.803 -0.153 0.000 0.960 323 Q CB 1.541 30.182 28.738 -0.162 0.000 1.116 323 Q HN 0.083 nan 8.270 nan 0.000 0.500 324 V N -2.439 117.328 119.914 -0.246 0.000 3.161 324 V HA 0.418 4.538 4.120 -0.000 0.000 0.228 324 V C 0.744 176.745 176.094 -0.154 0.000 1.415 324 V CA 0.622 62.738 62.300 -0.307 0.000 1.285 324 V CB 1.227 32.742 31.823 -0.513 0.000 1.100 324 V HN 0.361 nan 8.190 nan 0.000 0.478 325 G N 1.004 109.745 108.800 -0.099 0.000 2.409 325 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.421 325 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.421 325 G C -0.778 174.116 174.900 -0.010 0.000 1.259 325 G CA -0.146 44.934 45.100 -0.035 0.000 1.011 325 G HN 0.291 nan 8.290 nan 0.000 0.497 326 N N 0.518 119.239 118.700 0.035 0.000 2.440 326 N HA 0.304 5.044 4.740 -0.000 0.000 0.265 326 N C 1.160 176.673 175.510 0.005 0.000 1.239 326 N CA 0.343 53.431 53.050 0.064 0.000 0.909 326 N CB 0.274 38.864 38.487 0.172 0.000 1.066 326 N HN 0.479 nan 8.380 nan 0.000 0.474 327 M N 4.052 123.710 119.600 0.097 0.000 2.576 327 M HA 0.083 4.562 4.480 -0.000 0.000 0.322 327 M C -0.100 176.369 176.300 0.282 0.000 1.184 327 M CA -0.615 54.753 55.300 0.113 0.000 0.967 327 M CB 0.108 32.782 32.600 0.124 0.000 1.372 327 M HN 0.348 nan 8.290 nan 0.000 0.509 328 Y N -0.065 120.387 120.300 0.253 0.000 2.790 328 Y HA -0.479 4.070 4.550 -0.001 0.000 0.466 328 Y C 2.436 178.466 175.900 0.216 0.000 1.130 328 Y CA 1.838 60.083 58.100 0.243 0.000 2.703 328 Y CB -2.091 36.452 38.460 0.139 0.000 1.159 328 Y HN 0.448 nan 8.280 nan 0.000 0.625 329 T N -1.458 113.282 114.554 0.310 0.000 2.929 329 T HA 0.112 4.462 4.350 -0.000 0.000 0.271 329 T C 1.546 176.428 174.700 0.303 0.000 1.085 329 T CA 1.776 64.000 62.100 0.207 0.000 1.125 329 T CB -0.648 68.289 68.868 0.114 0.000 0.874 329 T HN 0.740 nan 8.240 nan 0.000 0.494 330 A N 0.715 123.719 122.820 0.306 0.000 2.238 330 A HA 0.363 4.682 4.320 -0.000 0.000 0.210 330 A C 2.449 180.244 177.584 0.351 0.000 1.179 330 A CA 0.901 53.138 52.037 0.333 0.000 0.827 330 A CB -0.686 18.456 19.000 0.236 0.000 0.856 330 A HN 0.475 nan 8.150 nan 0.000 0.488 331 S N 0.266 116.172 115.700 0.343 0.000 2.378 331 S HA -0.235 4.234 4.470 -0.000 0.000 0.221 331 S C 1.958 176.680 174.600 0.204 0.000 1.037 331 S CA 1.914 60.278 58.200 0.272 0.000 1.069 331 S CB -0.535 62.827 63.200 0.270 0.000 1.006 331 S HN 0.647 nan 8.310 nan 0.000 0.423 332 L N 0.558 121.890 121.223 0.181 0.000 2.054 332 L HA -0.195 4.144 4.340 -0.000 0.000 0.220 332 L C 1.951 178.695 176.870 -0.211 0.000 1.081 332 L CA 2.218 56.979 54.840 -0.132 0.000 0.780 332 L CB -1.089 40.639 42.059 -0.551 0.000 0.893 332 L HN 0.583 nan 8.230 nan 0.000 0.438 333 Y N -1.478 118.941 120.300 0.198 0.000 2.517 333 Y HA 0.250 4.799 4.550 -0.002 0.000 0.281 333 Y C 2.269 178.317 175.900 0.248 0.000 1.125 333 Y CA 0.553 58.788 58.100 0.224 0.000 1.283 333 Y CB -0.675 37.883 38.460 0.163 0.000 1.042 333 Y HN 0.254 nan 8.280 nan 0.000 0.547 334 A N 0.076 123.070 122.820 0.289 0.000 1.930 334 A HA 0.081 4.400 4.320 -0.000 0.000 0.215 334 A C 2.369 180.040 177.584 0.145 0.000 1.176 334 A CA 1.211 53.371 52.037 0.204 0.000 0.632 334 A CB -0.885 18.210 19.000 0.158 0.000 0.819 334 A HN 0.330 nan 8.150 nan 0.000 0.445 335 A N -0.952 121.947 122.820 0.133 0.000 1.933 335 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 335 A C 1.998 179.649 177.584 0.113 0.000 1.175 335 A CA 1.568 53.669 52.037 0.106 0.000 0.628 335 A CB -0.680 18.390 19.000 0.116 0.000 0.814 335 A HN 0.686 nan 8.150 nan 0.000 0.444 336 F N 1.020 120.974 119.950 0.006 0.000 2.146 336 F HA 0.027 4.556 4.527 0.004 0.000 0.298 336 F C 2.433 178.256 175.800 0.038 0.000 1.096 336 F CA 0.957 58.954 58.000 -0.005 0.000 1.275 336 F CB -0.472 38.534 39.000 0.011 0.000 1.008 336 F HN 0.236 nan 8.300 nan 0.000 0.480 337 A N 0.032 122.891 122.820 0.065 0.000 1.902 337 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 337 A C 2.314 179.873 177.584 -0.041 0.000 1.181 337 A CA 2.187 54.219 52.037 -0.008 0.000 0.623 337 A CB -1.327 17.755 19.000 0.136 0.000 0.818 337 A HN 0.493 nan 8.150 nan 0.000 0.443 338 S N -0.066 115.633 115.700 -0.002 0.000 2.428 338 S HA -0.091 4.379 4.470 -0.000 0.000 0.230 338 S C 1.753 176.347 174.600 -0.010 0.000 1.014 338 S CA 1.124 59.345 58.200 0.035 0.000 0.957 338 S CB -0.558 62.661 63.200 0.032 0.000 0.784 338 S HN 0.532 nan 8.310 nan 0.000 0.499 339 L N 2.282 123.424 121.223 -0.135 0.000 2.046 339 L HA 0.041 4.380 4.340 -0.000 0.000 0.208 339 L C 2.203 178.890 176.870 -0.304 0.000 1.077 339 L CA 1.503 56.190 54.840 -0.255 0.000 0.747 339 L CB -0.822 41.031 42.059 -0.343 0.000 0.896 339 L HN 0.179 nan 8.230 nan 0.000 0.432 340 V N -0.555 119.152 119.914 -0.346 0.000 2.548 340 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 340 V C 2.525 178.608 176.094 -0.019 0.000 1.055 340 V CA 1.639 63.794 62.300 -0.241 0.000 1.065 340 V CB -0.886 30.754 31.823 -0.305 0.000 0.681 340 V HN 0.689 nan 8.190 nan 0.000 0.462 341 H N 1.267 120.290 119.070 -0.079 0.000 2.293 341 H HA -0.123 4.438 4.556 0.008 0.000 0.300 341 H C 2.237 177.581 175.328 0.027 0.000 1.082 341 H CA 2.308 58.355 56.048 -0.001 0.000 1.308 341 H CB -0.056 29.702 29.762 -0.006 0.000 1.375 341 H HN 0.349 nan 8.280 nan 0.000 0.495 342 N N 0.191 118.819 118.700 -0.120 0.000 2.109 342 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 342 N C 0.572 175.986 175.510 -0.160 0.000 1.034 342 N CA 1.172 54.123 53.050 -0.166 0.000 0.846 342 N CB 0.106 38.542 38.487 -0.085 0.000 1.010 342 N HN 0.296 nan 8.380 nan 0.000 0.425 343 K N 1.255 121.556 120.400 -0.164 0.000 2.726 343 K HA 0.086 4.405 4.320 -0.000 0.000 0.209 343 K C 0.853 177.355 176.600 -0.163 0.000 1.082 343 K CA -0.174 56.011 56.287 -0.169 0.000 1.081 343 K CB -0.013 32.396 32.500 -0.151 0.000 0.830 343 K HN 0.516 nan 8.250 nan 0.000 0.470 344 H N -1.208 117.792 119.070 -0.118 0.000 2.518 344 H HA 0.055 4.621 4.556 0.017 0.000 0.289 344 H C 0.616 175.923 175.328 -0.035 0.000 1.051 344 H CA 1.023 57.023 56.048 -0.080 0.000 1.280 344 H CB 0.470 30.196 29.762 -0.060 0.000 1.380 344 H HN -0.065 nan 8.280 nan 0.000 0.566 345 S N 0.637 116.059 115.700 -0.464 0.000 2.412 345 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 345 S C 1.221 175.766 174.600 -0.092 0.000 1.048 345 S CA 0.600 58.629 58.200 -0.284 0.000 0.954 345 S CB 0.073 63.055 63.200 -0.364 0.000 0.840 345 S HN 0.372 nan 8.310 nan 0.000 0.503 346 D N 1.503 121.863 120.400 -0.066 0.000 2.403 346 D HA 0.035 4.675 4.640 -0.000 0.000 0.227 346 D C 1.409 177.751 176.300 0.071 0.000 0.995 346 D CA 0.386 54.401 54.000 0.025 0.000 0.928 346 D CB -0.124 40.724 40.800 0.080 0.000 0.887 346 D HN 0.301 nan 8.370 nan 0.000 0.529 347 L N 0.027 121.278 121.223 0.046 0.000 2.168 347 L HA 0.154 4.494 4.340 -0.000 0.000 0.203 347 L C 1.128 178.053 176.870 0.091 0.000 1.078 347 L CA -0.100 54.783 54.840 0.072 0.000 0.780 347 L CB -0.421 41.650 42.059 0.020 0.000 0.939 347 L HN -0.047 nan 8.230 nan 0.000 0.451 348 A N 0.712 123.581 122.820 0.083 0.000 2.592 348 A HA 0.197 4.517 4.320 -0.000 0.000 0.250 348 A C 1.412 179.044 177.584 0.081 0.000 1.017 348 A CA 0.972 53.058 52.037 0.082 0.000 0.794 348 A CB -0.743 18.300 19.000 0.072 0.000 0.917 348 A HN 0.734 nan 8.150 nan 0.000 0.515 349 G N 1.857 110.707 108.800 0.083 0.000 2.157 349 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 349 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 349 G C 0.175 175.127 174.900 0.087 0.000 0.979 349 G CA 0.601 45.748 45.100 0.078 0.000 0.650 349 G HN 0.821 nan 8.290 nan 0.000 0.529 350 K N -0.119 120.345 120.400 0.107 0.000 2.123 350 K HA 0.553 4.872 4.320 -0.000 0.000 0.248 350 K C 0.124 176.797 176.600 0.121 0.000 0.969 350 K CA -0.943 55.422 56.287 0.130 0.000 0.882 350 K CB 1.797 34.425 32.500 0.213 0.000 1.080 350 K HN 0.281 nan 8.250 nan 0.000 0.441 351 R N 1.445 122.008 120.500 0.106 0.000 2.229 351 R HA 0.276 4.615 4.340 -0.000 0.000 0.332 351 R C -0.987 175.343 176.300 0.050 0.000 0.989 351 R CA -0.447 55.694 56.100 0.067 0.000 0.842 351 R CB 0.688 31.023 30.300 0.059 0.000 1.119 351 R HN 0.262 nan 8.270 nan 0.000 0.456 352 V N 5.614 125.539 119.914 0.019 0.000 2.370 352 V HA 0.244 4.364 4.120 -0.000 0.000 0.279 352 V C -0.006 175.942 176.094 -0.244 0.000 1.029 352 V CA -0.776 61.502 62.300 -0.036 0.000 0.870 352 V CB 1.484 33.350 31.823 0.071 0.000 0.984 352 V HN 0.497 nan 8.190 nan 0.000 0.451 353 V N 6.638 126.297 119.914 -0.424 0.000 2.383 353 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 353 V C 0.199 175.979 176.094 -0.523 0.000 1.036 353 V CA -0.311 61.676 62.300 -0.522 0.000 0.889 353 V CB 1.405 32.810 31.823 -0.697 0.000 0.985 353 V HN 0.733 nan 8.190 nan 0.000 0.459 354 M N 6.031 125.221 119.600 -0.683 0.000 2.149 354 M HA 0.415 4.894 4.480 -0.000 0.000 0.342 354 M C -0.869 175.116 176.300 -0.525 0.000 1.068 354 M CA -0.287 54.534 55.300 -0.798 0.000 0.991 354 M CB 1.372 33.022 32.600 -1.583 0.000 1.596 354 M HN 0.609 nan 8.290 nan 0.000 0.439 355 F N 2.711 122.400 119.950 -0.435 0.000 2.347 355 F HA 0.417 4.943 4.527 -0.002 0.000 0.366 355 F C -0.025 175.794 175.800 0.031 0.000 1.107 355 F CA -0.463 57.444 58.000 -0.156 0.000 1.058 355 F CB 0.962 39.911 39.000 -0.086 0.000 1.236 355 F HN 0.529 nan 8.300 nan 0.000 0.456 356 S N 6.516 121.940 115.700 -0.461 0.000 2.452 356 S HA 0.359 4.829 4.470 -0.000 0.000 0.284 356 S C -1.220 173.065 174.600 -0.525 0.000 1.171 356 S CA -0.201 57.799 58.200 -0.333 0.000 1.064 356 S CB 0.062 63.281 63.200 0.031 0.000 0.967 356 S HN 0.640 nan 8.310 nan 0.000 0.484 357 Y N 3.045 123.025 120.300 -0.533 0.000 2.485 357 Y HA 0.687 5.237 4.550 -0.001 0.000 0.345 357 Y C 0.023 175.790 175.900 -0.221 0.000 0.998 357 Y CA -0.486 57.372 58.100 -0.403 0.000 1.059 357 Y CB 1.791 40.022 38.460 -0.382 0.000 1.234 357 Y HN 0.714 nan 8.280 nan 0.000 0.461 358 G N 2.625 110.853 108.800 -0.952 0.000 2.701 358 G HA2 0.467 4.427 3.960 -0.000 0.000 0.300 358 G HA3 0.467 4.427 3.960 -0.000 0.000 0.300 358 G C -1.420 172.892 174.900 -0.979 0.000 1.410 358 G CA -0.826 43.866 45.100 -0.681 0.000 1.014 358 G HN 0.676 nan 8.290 nan 0.000 0.509 359 S N -0.674 114.713 115.700 -0.520 0.000 2.589 359 S HA 0.520 4.990 4.470 -0.000 0.000 0.265 359 S C 1.518 176.036 174.600 -0.137 0.000 1.342 359 S CA 1.269 59.350 58.200 -0.198 0.000 1.005 359 S CB 1.133 64.426 63.200 0.155 0.000 0.909 359 S HN 2.106 nan 8.310 nan 0.000 0.555 360 G N 0.399 109.179 108.800 -0.033 0.000 2.218 360 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 360 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 360 G C 0.008 174.821 174.900 -0.145 0.000 0.994 360 G CA 0.072 45.121 45.100 -0.084 0.000 0.637 360 G HN 1.284 nan 8.290 nan 0.000 0.505 361 S N -0.321 115.295 115.700 -0.140 0.000 2.570 361 S HA 0.850 5.319 4.470 -0.000 0.000 0.286 361 S C -0.590 173.830 174.600 -0.299 0.000 1.099 361 S CA 0.356 58.422 58.200 -0.223 0.000 0.913 361 S CB 2.541 65.699 63.200 -0.070 0.000 1.085 361 S HN 1.649 nan 8.310 nan 0.000 0.480 362 T N -1.550 112.704 114.554 -0.500 0.000 2.991 362 T HA 0.836 5.186 4.350 -0.000 0.000 0.303 362 T C -0.636 173.578 174.700 -0.810 0.000 1.015 362 T CA -0.642 61.062 62.100 -0.659 0.000 1.007 362 T CB 1.077 69.436 68.868 -0.848 0.000 1.034 362 T HN 1.562 nan 8.240 nan 0.000 0.446 363 A N 2.356 124.853 122.820 -0.539 0.000 2.549 363 A HA 0.923 5.243 4.320 -0.000 0.000 0.297 363 A C -0.557 177.045 177.584 0.030 0.000 1.061 363 A CA -0.964 50.962 52.037 -0.185 0.000 0.690 363 A CB 1.925 21.000 19.000 0.125 0.000 1.287 363 A HN 0.970 nan 8.150 nan 0.000 0.402 364 T N 1.867 116.535 114.554 0.189 0.000 3.395 364 T HA 0.398 4.748 4.350 -0.000 0.000 0.330 364 T C -0.759 174.162 174.700 0.368 0.000 1.076 364 T CA -0.245 62.050 62.100 0.324 0.000 1.070 364 T CB 1.078 70.197 68.868 0.418 0.000 1.119 364 T HN 0.765 nan 8.240 nan 0.000 0.462 365 M N 4.968 124.823 119.600 0.425 0.000 2.264 365 M HA 0.787 5.267 4.480 -0.000 0.000 0.352 365 M C -1.380 175.110 176.300 0.316 0.000 1.173 365 M CA -0.487 55.022 55.300 0.348 0.000 1.075 365 M CB 0.505 33.300 32.600 0.325 0.000 1.621 365 M HN 0.730 nan 8.290 nan 0.000 0.457 366 F N 0.874 120.844 119.950 0.033 0.000 2.741 366 F HA 0.771 5.298 4.527 -0.000 0.000 0.313 366 F C -1.453 174.276 175.800 -0.118 0.000 1.153 366 F CA -0.964 57.030 58.000 -0.010 0.000 0.931 366 F CB 1.282 40.318 39.000 0.060 0.000 1.335 366 F HN 0.421 nan 8.300 nan 0.000 0.460 367 S N 1.065 116.798 115.700 0.056 0.000 2.542 367 S HA 0.890 5.360 4.470 -0.000 0.000 0.293 367 S C -1.397 173.123 174.600 -0.133 0.000 1.089 367 S CA -0.657 57.470 58.200 -0.121 0.000 0.961 367 S CB 1.249 64.421 63.200 -0.046 0.000 1.062 367 S HN 0.693 nan 8.310 nan 0.000 0.483 368 L N 3.344 124.461 121.223 -0.176 0.000 2.401 368 L HA 0.699 5.038 4.340 -0.000 0.000 0.266 368 L C -0.466 176.386 176.870 -0.029 0.000 0.991 368 L CA -1.070 53.679 54.840 -0.152 0.000 0.818 368 L CB 1.785 43.705 42.059 -0.231 0.000 1.321 368 L HN 0.401 nan 8.230 nan 0.000 0.413 369 R N 3.274 123.785 120.500 0.017 0.000 2.310 369 R HA 0.626 4.966 4.340 -0.000 0.000 0.324 369 R C -0.911 175.432 176.300 0.073 0.000 0.955 369 R CA -0.562 55.572 56.100 0.057 0.000 0.830 369 R CB 1.468 31.808 30.300 0.066 0.000 1.154 369 R HN 0.542 nan 8.270 nan 0.000 0.458 370 L N 2.313 123.592 121.223 0.092 0.000 2.375 370 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 370 L C 0.579 177.508 176.870 0.099 0.000 1.058 370 L CA -1.014 53.891 54.840 0.109 0.000 0.803 370 L CB 1.447 43.583 42.059 0.128 0.000 1.212 370 L HN 0.718 nan 8.230 nan 0.000 0.451 371 C N -0.981 118.381 119.300 0.102 0.000 3.239 371 C HA 0.362 4.822 4.460 -0.000 0.000 0.317 371 C C -0.216 174.832 174.990 0.097 0.000 1.310 371 C CA -0.977 58.097 59.018 0.092 0.000 1.371 371 C CB 1.841 29.633 27.740 0.086 0.000 1.714 371 C HN 0.824 nan 8.230 nan 0.000 0.473 372 E N 2.740 122.991 120.200 0.086 0.000 2.924 372 E HA 0.045 4.394 4.350 -0.000 0.000 0.236 372 E C -0.082 176.572 176.600 0.090 0.000 1.028 372 E CA 1.201 57.651 56.400 0.083 0.000 0.952 372 E CB -0.097 29.645 29.700 0.070 0.000 0.918 372 E HN 0.730 nan 8.360 nan 0.000 0.536 373 N N 2.459 121.220 118.700 0.101 0.000 3.343 373 N HA 0.225 4.965 4.740 -0.000 0.000 0.330 373 N C -1.484 174.090 175.510 0.106 0.000 1.560 373 N CA -0.586 52.532 53.050 0.113 0.000 0.752 373 N CB 1.164 39.736 38.487 0.142 0.000 1.863 373 N HN 0.258 nan 8.380 nan 0.000 0.636 374 Q N 0.221 120.091 119.800 0.117 0.000 2.337 374 Q HA 0.510 4.850 4.340 -0.000 0.000 0.266 374 Q C -1.024 175.011 176.000 0.058 0.000 1.023 374 Q CA -0.793 55.058 55.803 0.080 0.000 0.829 374 Q CB 1.253 30.036 28.738 0.076 0.000 1.306 374 Q HN 0.637 nan 8.270 nan 0.000 0.449 375 S N 3.317 119.027 115.700 0.016 0.000 2.579 375 S HA 0.246 4.716 4.470 -0.000 0.000 0.275 375 S C -1.634 172.876 174.600 -0.150 0.000 1.345 375 S CA -0.812 57.367 58.200 -0.034 0.000 1.031 375 S CB 0.511 63.695 63.200 -0.026 0.000 0.892 375 S HN 0.697 nan 8.310 nan 0.000 0.529 376 P HA 0.106 nan 4.420 nan 0.000 0.226 376 P C -0.193 177.083 177.300 -0.041 0.000 1.153 376 P CA 0.867 63.812 63.100 -0.258 0.000 0.777 376 P CB -0.128 31.317 31.700 -0.424 0.000 0.794 377 F N 0.555 120.586 119.950 0.135 0.000 2.611 377 F HA 0.232 4.757 4.527 -0.004 0.000 0.321 377 F C 0.758 176.617 175.800 0.098 0.000 1.208 377 F CA -0.904 57.156 58.000 0.099 0.000 1.249 377 F CB -0.050 38.986 39.000 0.060 0.000 1.514 377 F HN -0.137 nan 8.300 nan 0.000 0.561 378 S N -0.503 115.339 115.700 0.235 0.000 2.536 378 S HA 0.511 4.981 4.470 -0.000 0.000 0.298 378 S C 0.808 175.493 174.600 0.142 0.000 1.083 378 S CA -0.877 57.420 58.200 0.162 0.000 0.995 378 S CB 1.795 65.056 63.200 0.102 0.000 1.058 378 S HN 0.440 nan 8.310 nan 0.000 0.488 379 L N 1.602 122.899 121.223 0.124 0.000 2.051 379 L HA -0.199 4.141 4.340 -0.000 0.000 0.214 379 L C 2.697 179.562 176.870 -0.008 0.000 1.076 379 L CA 1.879 56.777 54.840 0.097 0.000 0.758 379 L CB -0.918 41.216 42.059 0.125 0.000 0.890 379 L HN 0.800 nan 8.230 nan 0.000 0.433 380 S N -0.527 115.145 115.700 -0.047 0.000 2.371 380 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 380 S C 1.732 176.218 174.600 -0.189 0.000 1.029 380 S CA 1.372 59.388 58.200 -0.307 0.000 0.978 380 S CB -0.462 62.647 63.200 -0.151 0.000 0.833 380 S HN 0.421 nan 8.310 nan 0.000 0.466 381 N N 1.653 120.330 118.700 -0.038 0.000 2.166 381 N HA 0.026 4.766 4.740 -0.000 0.000 0.186 381 N C 1.475 177.013 175.510 0.048 0.000 1.019 381 N CA 1.019 54.065 53.050 -0.005 0.000 0.856 381 N CB -0.447 38.065 38.487 0.042 0.000 0.993 381 N HN 0.388 nan 8.380 nan 0.000 0.426 382 I N 0.315 120.983 120.570 0.162 0.000 2.127 382 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 382 I C 2.292 178.474 176.117 0.108 0.000 1.075 382 I CA 1.394 62.844 61.300 0.250 0.000 1.334 382 I CB -0.443 37.706 38.000 0.248 0.000 1.040 382 I HN 0.198 nan 8.210 nan 0.000 0.405 383 A N -0.262 122.556 122.820 -0.002 0.000 1.933 383 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 383 A C 2.469 180.058 177.584 0.009 0.000 1.175 383 A CA 2.292 54.327 52.037 -0.004 0.000 0.628 383 A CB -0.870 18.051 19.000 -0.132 0.000 0.814 383 A HN 0.471 nan 8.150 nan 0.000 0.444 384 S N -0.432 115.228 115.700 -0.067 0.000 2.344 384 S HA -0.144 4.326 4.470 -0.000 0.000 0.217 384 S C 1.894 176.465 174.600 -0.048 0.000 1.033 384 S CA 1.806 59.974 58.200 -0.053 0.000 1.017 384 S CB -0.766 62.383 63.200 -0.085 0.000 0.941 384 S HN 0.338 nan 8.310 nan 0.000 0.430 385 V N 2.135 121.993 119.914 -0.093 0.000 2.380 385 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 385 V C 2.572 178.633 176.094 -0.054 0.000 1.063 385 V CA 2.317 64.520 62.300 -0.162 0.000 1.055 385 V CB -0.705 30.832 31.823 -0.477 0.000 0.657 385 V HN 0.561 nan 8.190 nan 0.000 0.455 386 M N -1.036 118.578 119.600 0.024 0.000 2.319 386 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 386 M C 1.090 177.395 176.300 0.009 0.000 1.068 386 M CA 1.040 56.372 55.300 0.054 0.000 1.118 386 M CB -0.296 32.358 32.600 0.090 0.000 1.395 386 M HN 0.383 nan 8.290 nan 0.000 0.435 387 D N 0.275 120.677 120.400 0.003 0.000 2.697 387 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 387 D C 0.522 176.786 176.300 -0.059 0.000 1.167 387 D CA 0.120 54.113 54.000 -0.011 0.000 0.656 387 D CB -0.849 39.939 40.800 -0.020 0.000 1.025 387 D HN 0.097 nan 8.370 nan 0.000 0.419 388 V N 0.151 119.973 119.914 -0.154 0.000 2.490 388 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 388 V C 2.514 178.489 176.094 -0.198 0.000 1.061 388 V CA 2.271 64.420 62.300 -0.251 0.000 1.064 388 V CB -0.329 31.142 31.823 -0.586 0.000 0.670 388 V HN 0.562 nan 8.190 nan 0.000 0.461 389 G N -0.282 108.427 108.800 -0.152 0.000 2.395 389 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 389 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 389 G C 1.634 176.538 174.900 0.007 0.000 1.177 389 G CA 0.746 45.846 45.100 -0.000 0.000 0.794 389 G HN 0.541 nan 8.290 nan 0.000 0.532 390 G N 1.072 109.872 108.800 0.000 0.000 2.491 390 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 390 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 390 G C 1.827 176.710 174.900 -0.029 0.000 1.180 390 G CA 1.325 46.417 45.100 -0.012 0.000 0.774 390 G HN 0.475 nan 8.290 nan 0.000 0.562 391 K N -0.183 120.190 120.400 -0.044 0.000 2.097 391 K HA 0.143 4.463 4.320 -0.000 0.000 0.205 391 K C 2.495 179.122 176.600 0.044 0.000 1.050 391 K CA 0.540 56.775 56.287 -0.086 0.000 0.938 391 K CB -0.239 32.108 32.500 -0.256 0.000 0.718 391 K HN 0.256 nan 8.250 nan 0.000 0.442 392 L N 0.855 122.142 121.223 0.107 0.000 2.201 392 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 392 L C 2.172 179.062 176.870 0.032 0.000 1.105 392 L CA 1.132 56.039 54.840 0.111 0.000 0.775 392 L CB -0.190 41.899 42.059 0.049 0.000 0.913 392 L HN 0.118 nan 8.230 nan 0.000 0.440 393 K N 0.025 120.428 120.400 0.004 0.000 2.217 393 K HA -0.011 4.308 4.320 -0.000 0.000 0.202 393 K C 1.524 178.087 176.600 -0.062 0.000 1.051 393 K CA 1.050 57.325 56.287 -0.020 0.000 0.952 393 K CB 0.031 32.524 32.500 -0.012 0.000 0.736 393 K HN 0.226 nan 8.250 nan 0.000 0.453 394 A N 1.539 124.308 122.820 -0.085 0.000 2.532 394 A HA 0.114 4.434 4.320 -0.000 0.000 0.273 394 A C 0.057 177.473 177.584 -0.279 0.000 1.342 394 A CA -0.233 51.705 52.037 -0.165 0.000 0.929 394 A CB -0.094 18.835 19.000 -0.118 0.000 1.051 394 A HN 0.099 nan 8.150 nan 0.000 0.521 395 R N 0.625 121.003 120.500 -0.203 0.000 2.582 395 R HA 0.328 4.668 4.340 -0.000 0.000 0.271 395 R C -0.833 175.280 176.300 -0.310 0.000 1.078 395 R CA -0.073 55.918 56.100 -0.182 0.000 1.127 395 R CB 0.366 30.644 30.300 -0.037 0.000 1.038 395 R HN 0.431 nan 8.270 nan 0.000 0.500 396 H N 1.514 120.606 119.070 0.036 0.000 2.646 396 H HA 0.142 4.698 4.556 0.001 0.000 0.328 396 H C -0.485 174.923 175.328 0.134 0.000 0.998 396 H CA -0.456 55.642 56.048 0.083 0.000 1.225 396 H CB 1.361 31.186 29.762 0.105 0.000 1.457 396 H HN 0.514 nan 8.280 nan 0.000 0.505 397 E N 2.779 123.138 120.200 0.266 0.000 2.373 397 E HA 0.182 4.532 4.350 -0.000 0.000 0.263 397 E C -0.908 175.948 176.600 0.426 0.000 1.073 397 E CA -0.277 56.284 56.400 0.267 0.000 0.894 397 E CB 1.020 30.820 29.700 0.167 0.000 1.008 397 E HN 0.534 nan 8.360 nan 0.000 0.420 398 Y N 0.352 120.766 120.300 0.189 0.000 2.361 398 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 398 Y C 0.168 176.166 175.900 0.162 0.000 0.965 398 Y CA -1.209 57.026 58.100 0.225 0.000 1.091 398 Y CB 1.970 40.683 38.460 0.421 0.000 1.182 398 Y HN 0.627 nan 8.280 nan 0.000 0.450 399 A N 6.108 129.048 122.820 0.200 0.000 2.565 399 A HA 0.070 4.390 4.320 -0.000 0.000 0.237 399 A C -1.773 175.936 177.584 0.209 0.000 1.053 399 A CA -0.871 51.261 52.037 0.159 0.000 0.755 399 A CB -0.086 18.975 19.000 0.102 0.000 0.980 399 A HN 0.682 nan 8.150 nan 0.000 0.506 400 P HA -0.270 nan 4.420 nan 0.000 0.219 400 P C 1.450 178.853 177.300 0.172 0.000 1.158 400 P CA 1.821 65.007 63.100 0.143 0.000 0.895 400 P CB 0.199 31.968 31.700 0.115 0.000 0.792 401 E N 0.181 120.518 120.200 0.228 0.000 2.110 401 E HA -0.268 4.082 4.350 -0.000 0.000 0.225 401 E C 1.872 178.553 176.600 0.135 0.000 1.063 401 E CA 1.893 58.408 56.400 0.191 0.000 0.906 401 E CB -0.962 28.828 29.700 0.151 0.000 0.795 401 E HN 0.104 nan 8.360 nan 0.000 0.479 402 K N -1.266 119.222 120.400 0.147 0.000 2.360 402 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 402 K C 2.090 178.905 176.600 0.359 0.000 1.046 402 K CA 1.076 57.452 56.287 0.147 0.000 0.945 402 K CB -0.256 32.206 32.500 -0.064 0.000 0.750 402 K HN 0.230 nan 8.250 nan 0.000 0.464 403 F N -0.507 119.517 119.950 0.123 0.000 2.262 403 F HA -0.040 4.487 4.527 0.000 0.000 0.292 403 F C 1.575 177.239 175.800 -0.226 0.000 1.081 403 F CA 0.406 58.310 58.000 -0.160 0.000 1.355 403 F CB -0.318 38.478 39.000 -0.339 0.000 1.069 403 F HN -0.291 nan 8.300 nan 0.000 0.506 404 V N 0.962 120.628 119.914 -0.414 0.000 2.392 404 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 404 V C 2.358 178.290 176.094 -0.269 0.000 1.059 404 V CA 2.408 64.434 62.300 -0.457 0.000 1.051 404 V CB -0.653 31.065 31.823 -0.176 0.000 0.658 404 V HN 0.417 nan 8.190 nan 0.000 0.455 405 E N -0.396 119.736 120.200 -0.113 0.000 2.017 405 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 405 E C 2.332 178.910 176.600 -0.037 0.000 0.997 405 E CA 1.958 58.340 56.400 -0.031 0.000 0.804 405 E CB -0.291 29.429 29.700 0.032 0.000 0.757 405 E HN 0.562 nan 8.360 nan 0.000 0.448 406 T N 1.049 115.595 114.554 -0.013 0.000 2.665 406 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 406 T C 1.767 176.420 174.700 -0.079 0.000 1.035 406 T CA 1.634 63.747 62.100 0.022 0.000 1.151 406 T CB -0.162 68.785 68.868 0.132 0.000 0.862 406 T HN 0.117 nan 8.240 nan 0.000 0.438 407 M N 1.216 120.639 119.600 -0.296 0.000 2.110 407 M HA -0.133 4.347 4.480 -0.000 0.000 0.257 407 M C 2.174 178.440 176.300 -0.056 0.000 1.071 407 M CA 1.767 56.923 55.300 -0.241 0.000 1.096 407 M CB -1.121 31.195 32.600 -0.474 0.000 1.300 407 M HN 0.247 nan 8.290 nan 0.000 0.411 408 K N -0.137 120.235 120.400 -0.047 0.000 2.103 408 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 408 K C 1.958 178.665 176.600 0.178 0.000 1.048 408 K CA 1.176 57.509 56.287 0.076 0.000 0.930 408 K CB -0.534 32.013 32.500 0.077 0.000 0.716 408 K HN 0.187 nan 8.250 nan 0.000 0.444 409 L N 0.848 122.120 121.223 0.082 0.000 2.083 409 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 409 L C 1.985 178.913 176.870 0.097 0.000 1.083 409 L CA 1.710 56.590 54.840 0.068 0.000 0.752 409 L CB -0.308 41.764 42.059 0.022 0.000 0.899 409 L HN 0.130 nan 8.230 nan 0.000 0.433 410 M N -0.716 118.936 119.600 0.088 0.000 2.319 410 M HA -0.147 4.332 4.480 -0.000 0.000 0.265 410 M C 2.192 178.541 176.300 0.081 0.000 1.068 410 M CA 1.329 56.684 55.300 0.091 0.000 1.118 410 M CB -1.058 31.600 32.600 0.097 0.000 1.395 410 M HN 0.477 nan 8.290 nan 0.000 0.435 411 E N -0.312 119.929 120.200 0.069 0.000 2.110 411 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 411 E C 1.595 178.178 176.600 -0.030 0.000 0.988 411 E CA 1.295 57.694 56.400 -0.002 0.000 0.804 411 E CB 0.051 29.760 29.700 0.015 0.000 0.745 411 E HN 0.550 nan 8.360 nan 0.000 0.458 412 H N -0.751 118.300 119.070 -0.032 0.000 2.502 412 H HA 0.123 4.678 4.556 -0.001 0.000 0.283 412 H C 1.513 176.752 175.328 -0.148 0.000 1.015 412 H CA 0.871 56.875 56.048 -0.074 0.000 1.298 412 H CB 0.362 30.064 29.762 -0.099 0.000 1.411 412 H HN 0.024 nan 8.280 nan 0.000 0.556 413 R N -0.416 120.068 120.500 -0.027 0.000 2.290 413 R HA 0.010 4.350 4.340 -0.000 0.000 0.197 413 R C -0.198 176.101 176.300 -0.002 0.000 0.913 413 R CA -0.094 55.881 56.100 -0.208 0.000 1.040 413 R CB 0.031 30.141 30.300 -0.318 0.000 0.992 413 R HN 0.258 nan 8.270 nan 0.000 0.500 414 Y N 1.689 121.964 120.300 -0.041 0.000 2.480 414 Y HA 0.238 4.787 4.550 -0.001 0.000 0.341 414 Y C 1.242 177.149 175.900 0.013 0.000 1.031 414 Y CA 0.859 58.950 58.100 -0.016 0.000 1.295 414 Y CB 0.400 38.804 38.460 -0.093 0.000 1.162 414 Y HN 0.456 nan 8.280 nan 0.000 0.523 415 G N 3.263 111.730 108.800 -0.554 0.000 2.217 415 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.246 415 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.246 415 G C 0.310 175.250 174.900 0.067 0.000 0.990 415 G CA 0.037 44.928 45.100 -0.347 0.000 0.627 415 G HN 1.158 nan 8.290 nan 0.000 0.522 416 A N -0.153 122.746 122.820 0.132 0.000 2.246 416 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 416 A C 0.379 178.182 177.584 0.365 0.000 1.103 416 A CA 0.730 52.898 52.037 0.218 0.000 0.844 416 A CB 0.652 19.693 19.000 0.069 0.000 1.136 416 A HN 1.396 nan 8.150 nan 0.000 0.500 417 K N -0.593 119.906 120.400 0.165 0.000 2.443 417 K HA 0.634 4.953 4.320 -0.000 0.000 0.251 417 K C -0.602 176.095 176.600 0.162 0.000 0.972 417 K CA -0.318 55.972 56.287 0.004 0.000 0.833 417 K CB 1.402 33.516 32.500 -0.644 0.000 1.317 417 K HN 0.760 nan 8.250 nan 0.000 0.441 418 E N 0.614 120.821 120.200 0.013 0.000 2.313 418 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 418 E C -1.750 174.948 176.600 0.163 0.000 1.406 418 E CA 0.351 56.757 56.400 0.010 0.000 0.668 418 E CB -1.166 28.530 29.700 -0.008 0.000 1.135 418 E HN 0.523 nan 8.360 nan 0.000 0.375 419 F N -1.277 118.678 119.950 0.008 0.000 2.588 419 F HA 0.651 5.178 4.527 -0.001 0.000 0.314 419 F C -0.552 175.268 175.800 0.034 0.000 1.134 419 F CA -1.294 56.718 58.000 0.020 0.000 0.961 419 F CB 1.041 40.059 39.000 0.029 0.000 1.239 419 F HN -0.197 nan 8.300 nan 0.000 0.448 420 V N 1.874 121.842 119.914 0.091 0.000 2.834 420 V HA 0.491 4.611 4.120 -0.000 0.000 0.301 420 V C 0.365 176.575 176.094 0.192 0.000 1.066 420 V CA -0.247 62.085 62.300 0.052 0.000 1.052 420 V CB 1.767 33.614 31.823 0.041 0.000 1.021 420 V HN 0.980 nan 8.190 nan 0.000 0.480 421 T N 0.407 115.070 114.554 0.180 0.000 2.875 421 T HA 0.359 4.708 4.350 -0.000 0.000 0.284 421 T C 0.094 174.896 174.700 0.169 0.000 0.995 421 T CA -0.487 61.759 62.100 0.245 0.000 1.060 421 T CB 1.378 70.400 68.868 0.257 0.000 0.967 421 T HN 0.628 nan 8.240 nan 0.000 0.476 422 S N 1.560 117.349 115.700 0.149 0.000 2.430 422 S HA 0.191 4.661 4.470 -0.000 0.000 0.282 422 S C 1.071 175.721 174.600 0.084 0.000 1.186 422 S CA -0.645 57.615 58.200 0.100 0.000 1.060 422 S CB 0.162 63.409 63.200 0.079 0.000 0.966 422 S HN 0.716 nan 8.310 nan 0.000 0.501 423 K N 2.944 123.378 120.400 0.056 0.000 1.984 423 K HA 0.007 4.327 4.320 -0.000 0.000 0.209 423 K C 0.685 177.283 176.600 -0.003 0.000 1.046 423 K CA 1.118 57.411 56.287 0.009 0.000 0.934 423 K CB -0.238 32.256 32.500 -0.011 0.000 0.717 423 K HN 0.787 nan 8.250 nan 0.000 0.438 424 E N 0.150 120.353 120.200 0.005 0.000 2.442 424 E HA 0.089 4.438 4.350 -0.000 0.000 0.262 424 E C 0.949 177.550 176.600 0.002 0.000 1.004 424 E CA 0.888 57.286 56.400 -0.004 0.000 0.928 424 E CB 0.005 29.704 29.700 -0.002 0.000 0.937 424 E HN 0.453 nan 8.360 nan 0.000 0.446 425 G N 2.332 111.125 108.800 -0.011 0.000 2.205 425 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 425 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 425 G C 0.715 175.618 174.900 0.006 0.000 0.980 425 G CA 0.443 45.536 45.100 -0.012 0.000 0.632 425 G HN 0.564 nan 8.290 nan 0.000 0.533 426 I N -1.409 119.168 120.570 0.012 0.000 3.878 426 I HA 0.267 4.437 4.170 -0.000 0.000 0.273 426 I C 2.220 178.325 176.117 -0.019 0.000 1.165 426 I CA 0.228 61.551 61.300 0.039 0.000 1.360 426 I CB -0.493 37.559 38.000 0.087 0.000 1.539 426 I HN 0.107 nan 8.210 nan 0.000 0.447 427 L N 2.459 123.633 121.223 -0.081 0.000 2.013 427 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 427 L C 1.919 178.728 176.870 -0.102 0.000 1.073 427 L CA 2.433 57.168 54.840 -0.175 0.000 0.753 427 L CB -0.828 41.072 42.059 -0.264 0.000 0.890 427 L HN 0.453 nan 8.230 nan 0.000 0.432 428 D N -1.363 118.994 120.400 -0.072 0.000 2.348 428 D HA -0.180 4.459 4.640 -0.000 0.000 0.216 428 D C 2.032 178.307 176.300 -0.041 0.000 0.970 428 D CA 0.790 54.761 54.000 -0.049 0.000 0.889 428 D CB -0.706 40.066 40.800 -0.048 0.000 0.912 428 D HN 0.462 nan 8.370 nan 0.000 0.524 429 L N -0.524 120.663 121.223 -0.061 0.000 2.362 429 L HA 0.049 4.388 4.340 -0.000 0.000 0.219 429 L C 0.904 177.870 176.870 0.160 0.000 1.134 429 L CA 0.422 55.233 54.840 -0.048 0.000 0.807 429 L CB -0.486 41.539 42.059 -0.057 0.000 0.927 429 L HN 0.019 nan 8.230 nan 0.000 0.447 430 L N 0.261 121.541 121.223 0.095 0.000 2.325 430 L HA 0.489 4.829 4.340 -0.000 0.000 0.279 430 L C 0.615 177.544 176.870 0.099 0.000 1.054 430 L CA -0.714 54.198 54.840 0.120 0.000 0.804 430 L CB 1.151 43.275 42.059 0.108 0.000 1.200 430 L HN -0.074 nan 8.230 nan 0.000 0.436 431 A N 4.546 127.432 122.820 0.109 0.000 2.540 431 A HA 0.304 4.624 4.320 -0.000 0.000 0.239 431 A C -2.087 175.525 177.584 0.046 0.000 1.061 431 A CA -0.907 51.173 52.037 0.072 0.000 0.758 431 A CB -0.701 18.340 19.000 0.068 0.000 0.991 431 A HN 0.488 nan 8.150 nan 0.000 0.502 432 P HA 0.134 nan 4.420 nan 0.000 0.261 432 P C 0.871 178.162 177.300 -0.014 0.000 1.183 432 P CA 1.626 64.729 63.100 0.005 0.000 0.761 432 P CB 0.470 32.171 31.700 0.001 0.000 0.785 433 G N 2.061 110.836 108.800 -0.042 0.000 2.176 433 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 433 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 433 G C 0.221 175.020 174.900 -0.168 0.000 0.986 433 G CA -0.034 44.997 45.100 -0.115 0.000 0.643 433 G HN 0.613 nan 8.290 nan 0.000 0.522 434 T N 1.352 115.870 114.554 -0.060 0.000 2.928 434 T HA 0.404 4.754 4.350 -0.000 0.000 0.305 434 T C 0.301 174.984 174.700 -0.029 0.000 1.035 434 T CA 0.224 62.307 62.100 -0.028 0.000 1.145 434 T CB 0.702 69.624 68.868 0.090 0.000 0.963 434 T HN 0.218 nan 8.240 nan 0.000 0.545 435 Y N 2.285 122.611 120.300 0.044 0.000 2.346 435 Y HA 0.418 4.967 4.550 -0.001 0.000 0.330 435 Y C 0.298 176.353 175.900 0.258 0.000 1.178 435 Y CA -0.384 57.775 58.100 0.098 0.000 1.331 435 Y CB 0.428 38.928 38.460 0.065 0.000 1.253 435 Y HN 0.698 nan 8.280 nan 0.000 0.529 436 Y N 0.415 120.932 120.300 0.361 0.000 2.544 436 Y HA 0.527 5.077 4.550 -0.001 0.000 0.342 436 Y C -1.609 174.517 175.900 0.376 0.000 1.062 436 Y CA -1.983 56.317 58.100 0.333 0.000 1.023 436 Y CB 0.501 39.078 38.460 0.195 0.000 1.308 436 Y HN 0.461 nan 8.280 nan 0.000 0.457 437 L N 4.130 125.572 121.223 0.365 0.000 2.562 437 L HA 0.261 4.600 4.340 -0.000 0.000 0.271 437 L C 0.644 177.565 176.870 0.085 0.000 1.167 437 L CA 0.722 55.561 54.840 -0.002 0.000 0.917 437 L CB 0.575 42.670 42.059 0.061 0.000 1.187 437 L HN 0.933 nan 8.230 nan 0.000 0.482 438 K N 2.851 123.198 120.400 -0.089 0.000 2.099 438 K HA 0.075 4.395 4.320 -0.000 0.000 0.203 438 K C 0.016 176.621 176.600 0.009 0.000 1.047 438 K CA 1.276 57.586 56.287 0.039 0.000 0.963 438 K CB 0.280 32.765 32.500 -0.025 0.000 0.759 438 K HN 0.875 nan 8.250 nan 0.000 0.451 439 E N -1.694 118.464 120.200 -0.070 0.000 2.449 439 E HA 0.339 4.688 4.350 -0.000 0.000 0.278 439 E C -1.463 174.988 176.600 -0.248 0.000 1.059 439 E CA -1.051 55.248 56.400 -0.168 0.000 0.854 439 E CB 1.726 31.357 29.700 -0.114 0.000 1.465 439 E HN -0.229 nan 8.360 nan 0.000 0.462 440 V N 2.154 121.775 119.914 -0.489 0.000 2.482 440 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 440 V C -0.728 175.249 176.094 -0.194 0.000 1.026 440 V CA -0.595 61.489 62.300 -0.361 0.000 0.856 440 V CB 1.002 32.443 31.823 -0.637 0.000 1.001 440 V HN 0.834 nan 8.190 nan 0.000 0.424 441 D N 3.261 123.684 120.400 0.038 0.000 2.398 441 D HA 0.118 4.758 4.640 -0.000 0.000 0.264 441 D C 1.386 177.661 176.300 -0.042 0.000 1.263 441 D CA 0.186 54.202 54.000 0.027 0.000 1.037 441 D CB 0.496 41.371 40.800 0.125 0.000 1.101 441 D HN 0.442 nan 8.370 nan 0.000 0.551 442 S N -1.438 114.235 115.700 -0.044 0.000 2.515 442 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 442 S C 1.355 175.882 174.600 -0.122 0.000 0.987 442 S CA 0.109 58.247 58.200 -0.102 0.000 0.936 442 S CB -0.525 62.640 63.200 -0.059 0.000 0.766 442 S HN 0.456 nan 8.310 nan 0.000 0.528 443 L N 0.981 122.198 121.223 -0.010 0.000 2.912 443 L HA 0.374 4.714 4.340 -0.000 0.000 0.240 443 L C -0.284 176.730 176.870 0.239 0.000 1.262 443 L CA -0.515 54.380 54.840 0.091 0.000 1.058 443 L CB -0.769 41.348 42.059 0.097 0.000 1.383 443 L HN 0.222 nan 8.230 nan 0.000 0.512 444 Y N -1.709 118.613 120.300 0.037 0.000 4.485 444 Y HA -0.369 4.180 4.550 -0.001 0.000 0.208 444 Y C 1.082 176.988 175.900 0.010 0.000 1.048 444 Y CA -0.071 58.045 58.100 0.028 0.000 1.737 444 Y CB -1.919 36.559 38.460 0.030 0.000 1.581 444 Y HN 0.364 nan 8.280 nan 0.000 0.601 445 R N 1.174 121.755 120.500 0.136 0.000 2.590 445 R HA 0.391 4.731 4.340 -0.000 0.000 0.274 445 R C 0.160 176.350 176.300 -0.184 0.000 1.061 445 R CA -0.145 55.945 56.100 -0.017 0.000 1.081 445 R CB 0.404 30.675 30.300 -0.047 0.000 0.984 445 R HN 0.199 nan 8.270 nan 0.000 0.448 446 R N 1.982 122.274 120.500 -0.346 0.000 2.460 446 R HA 0.399 4.739 4.340 -0.000 0.000 0.303 446 R C -0.992 174.851 176.300 -0.761 0.000 0.968 446 R CA -0.502 55.378 56.100 -0.366 0.000 0.889 446 R CB 1.160 31.417 30.300 -0.070 0.000 1.123 446 R HN 0.380 nan 8.270 nan 0.000 0.455 447 F N 2.072 121.827 119.950 -0.324 0.000 2.529 447 F HA 0.413 4.939 4.527 -0.000 0.000 0.320 447 F C -0.672 174.823 175.800 -0.508 0.000 1.118 447 F CA -0.774 57.077 58.000 -0.249 0.000 0.915 447 F CB 1.354 40.269 39.000 -0.141 0.000 1.161 447 F HN 0.339 nan 8.300 nan 0.000 0.445 448 Y N 0.806 121.177 120.300 0.118 0.000 2.409 448 Y HA 0.697 5.248 4.550 0.000 0.000 0.343 448 Y C 0.505 176.319 175.900 -0.143 0.000 0.973 448 Y CA -1.190 56.898 58.100 -0.019 0.000 1.064 448 Y CB 2.132 40.652 38.460 0.100 0.000 1.207 448 Y HN 0.707 nan 8.280 nan 0.000 0.452 449 G N 1.517 110.101 108.800 -0.361 0.000 2.537 449 G HA2 0.553 4.513 3.960 -0.000 0.000 0.323 449 G HA3 0.553 4.513 3.960 -0.000 0.000 0.323 449 G C -1.646 173.013 174.900 -0.402 0.000 1.207 449 G CA -1.085 43.768 45.100 -0.411 0.000 0.976 449 G HN 0.497 nan 8.290 nan 0.000 0.487 450 K N 0.547 120.809 120.400 -0.230 0.000 2.265 450 K HA 0.545 4.865 4.320 -0.000 0.000 0.267 450 K C -0.106 176.497 176.600 0.006 0.000 0.994 450 K CA -0.647 55.465 56.287 -0.291 0.000 0.860 450 K CB 0.741 32.941 32.500 -0.499 0.000 1.099 450 K HN 0.760 nan 8.250 nan 0.000 0.448 451 K N 0.000 120.489 120.400 0.149 0.000 2.780 451 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 451 K CA 0.000 56.322 56.287 0.058 0.000 0.838 451 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 451 K HN 0.000 nan 8.250 nan 0.000 0.543