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 1px0_1_A DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.101 0.000 1.055 2 S CA 0.000 58.299 58.200 0.166 0.000 1.107 2 S CB 0.000 63.248 63.200 0.080 0.000 0.593 3 T N 1.211 115.779 114.554 0.023 0.000 2.770 3 T HA 0.842 5.199 4.350 0.011 0.000 0.283 3 T C -0.225 174.446 174.700 -0.047 0.000 0.988 3 T CA 0.039 62.135 62.100 -0.007 0.000 0.957 3 T CB 1.105 69.999 68.868 0.042 0.000 0.930 3 T HN 1.152 nan 8.240 nan 0.000 0.443 4 A N 3.510 126.287 122.820 -0.072 0.000 2.380 4 A HA 0.907 5.234 4.320 0.011 0.000 0.315 4 A C -0.836 176.733 177.584 -0.025 0.000 1.101 4 A CA -0.803 51.190 52.037 -0.074 0.000 0.771 4 A CB 0.941 19.858 19.000 -0.139 0.000 1.287 4 A HN 0.840 nan 8.150 nan 0.000 0.436 5 I N 1.351 121.918 120.570 -0.005 0.000 2.406 5 I HA 0.449 4.625 4.170 0.011 0.000 0.290 5 I C -1.012 175.115 176.117 0.017 0.000 0.999 5 I CA -0.786 60.527 61.300 0.022 0.000 1.124 5 I CB 2.071 40.088 38.000 0.029 0.000 1.289 5 I HN 0.291 nan 8.210 nan 0.000 0.441 6 V N 4.679 124.612 119.914 0.031 0.000 2.444 6 V HA 0.386 4.513 4.120 0.011 0.000 0.294 6 V C 0.294 176.414 176.094 0.043 0.000 1.022 6 V CA -0.590 61.724 62.300 0.025 0.000 0.850 6 V CB 1.880 33.715 31.823 0.021 0.000 0.992 6 V HN 0.860 nan 8.190 nan 0.000 0.426 7 T N 1.203 115.769 114.554 0.020 0.000 2.902 7 T HA 0.328 4.685 4.350 0.011 0.000 0.280 7 T C 0.541 175.308 174.700 0.112 0.000 0.992 7 T CA -0.574 61.555 62.100 0.049 0.000 1.015 7 T CB 0.597 69.361 68.868 -0.173 0.000 1.044 7 T HN 0.641 nan 8.240 nan 0.000 0.520 8 N N -0.010 118.854 118.700 0.273 0.000 2.707 8 N HA -0.158 4.589 4.740 0.011 0.000 0.253 8 N C 1.036 176.515 175.510 -0.052 0.000 0.998 8 N CA 0.685 53.770 53.050 0.059 0.000 0.751 8 N CB -1.232 37.293 38.487 0.063 0.000 0.920 8 N HN 0.597 nan 8.380 nan 0.000 0.539 9 V N 0.037 119.867 119.914 -0.140 0.000 2.439 9 V HA -0.263 3.864 4.120 0.011 0.000 0.253 9 V C 2.009 177.999 176.094 -0.173 0.000 1.074 9 V CA 2.135 64.353 62.300 -0.137 0.000 1.076 9 V CB -0.089 31.647 31.823 -0.144 0.000 0.664 9 V HN 0.427 nan 8.190 nan 0.000 0.461 10 K N -1.368 118.815 120.400 -0.361 0.000 2.486 10 K HA 0.062 4.389 4.320 0.011 0.000 0.194 10 K C 0.313 176.571 176.600 -0.570 0.000 1.033 10 K CA 0.258 56.276 56.287 -0.448 0.000 1.004 10 K CB -0.009 32.103 32.500 -0.647 0.000 0.798 10 K HN 0.611 nan 8.250 nan 0.000 0.495 11 H N -1.305 117.750 119.070 -0.024 0.000 2.834 11 H HA 0.108 4.670 4.556 0.011 0.000 0.369 11 H C 0.427 175.831 175.328 0.126 0.000 1.174 11 H CA -1.053 55.007 56.048 0.021 0.000 1.165 11 H CB 0.989 30.676 29.762 -0.124 0.000 1.820 11 H HN -0.212 nan 8.280 nan 0.000 0.558 12 F N 1.054 121.050 119.950 0.077 0.000 2.512 12 F HA -0.337 4.197 4.527 0.012 0.000 0.290 12 F C 1.686 177.539 175.800 0.087 0.000 1.459 12 F CA 2.055 60.102 58.000 0.078 0.000 1.366 12 F CB -1.321 37.726 39.000 0.078 0.000 3.242 12 F HN 0.733 nan 8.300 nan 0.000 0.190 13 G N 0.549 109.290 108.800 -0.099 0.000 3.181 13 G HA2 0.388 4.355 3.960 0.011 0.000 0.219 13 G HA3 0.388 4.355 3.960 0.011 0.000 0.219 13 G C 1.264 176.123 174.900 -0.069 0.000 1.182 13 G CA 0.758 45.747 45.100 -0.184 0.000 0.791 13 G HN 1.072 nan 8.290 nan 0.000 0.537 14 G N 1.354 110.156 108.800 0.004 0.000 2.511 14 G HA2 -0.236 3.730 3.960 0.011 0.000 0.216 14 G HA3 -0.236 3.730 3.960 0.011 0.000 0.216 14 G C 1.798 176.686 174.900 -0.021 0.000 1.218 14 G CA 0.993 46.089 45.100 -0.007 0.000 0.788 14 G HN 0.280 nan 8.290 nan 0.000 0.560 15 M N 1.180 120.764 119.600 -0.026 0.000 2.117 15 M HA -0.009 4.478 4.480 0.011 0.000 0.262 15 M C 2.847 179.122 176.300 -0.041 0.000 1.065 15 M CA 1.360 56.630 55.300 -0.050 0.000 1.114 15 M CB -1.818 30.748 32.600 -0.058 0.000 1.361 15 M HN 0.296 nan 8.290 nan 0.000 0.408 16 G N -0.441 108.342 108.800 -0.029 0.000 2.421 16 G HA2 -0.183 3.784 3.960 0.011 0.000 0.216 16 G HA3 -0.183 3.784 3.960 0.011 0.000 0.216 16 G C 1.761 176.643 174.900 -0.030 0.000 1.171 16 G CA 1.269 46.354 45.100 -0.025 0.000 0.775 16 G HN 0.481 nan 8.290 nan 0.000 0.543 17 S N 1.083 116.760 115.700 -0.038 0.000 2.345 17 S HA 0.008 4.485 4.470 0.011 0.000 0.220 17 S C 2.831 177.421 174.600 -0.016 0.000 1.031 17 S CA 1.251 59.429 58.200 -0.036 0.000 0.996 17 S CB -0.504 62.669 63.200 -0.044 0.000 0.882 17 S HN 0.587 nan 8.310 nan 0.000 0.445 18 A N 1.508 124.322 122.820 -0.011 0.000 1.883 18 A HA -0.060 4.267 4.320 0.011 0.000 0.217 18 A C 2.058 179.644 177.584 0.003 0.000 1.186 18 A CA 1.294 53.334 52.037 0.005 0.000 0.624 18 A CB -0.754 18.259 19.000 0.021 0.000 0.822 18 A HN 0.354 nan 8.150 nan 0.000 0.444 19 L N -0.643 120.570 121.223 -0.018 0.000 2.017 19 L HA -0.090 4.257 4.340 0.011 0.000 0.208 19 L C 2.538 179.412 176.870 0.007 0.000 1.073 19 L CA 2.153 56.988 54.840 -0.009 0.000 0.745 19 L CB -1.080 40.970 42.059 -0.014 0.000 0.894 19 L HN 0.430 nan 8.230 nan 0.000 0.432 20 R N -0.770 119.732 120.500 0.004 0.000 2.092 20 R HA -0.096 4.251 4.340 0.011 0.000 0.231 20 R C 2.026 178.343 176.300 0.028 0.000 1.119 20 R CA 1.072 57.177 56.100 0.008 0.000 0.970 20 R CB -0.674 29.626 30.300 -0.001 0.000 0.864 20 R HN 0.137 nan 8.270 nan 0.000 0.440 21 L N 0.084 121.336 121.223 0.049 0.000 2.083 21 L HA -0.034 4.313 4.340 0.011 0.000 0.209 21 L C 2.253 179.194 176.870 0.118 0.000 1.083 21 L CA 1.965 56.885 54.840 0.134 0.000 0.752 21 L CB -1.145 40.969 42.059 0.092 0.000 0.899 21 L HN 0.260 nan 8.230 nan 0.000 0.433 22 S N -0.724 115.009 115.700 0.054 0.000 2.371 22 S HA -0.153 4.323 4.470 0.011 0.000 0.224 22 S C 2.123 176.717 174.600 -0.009 0.000 1.029 22 S CA 1.272 59.488 58.200 0.026 0.000 0.978 22 S CB -0.029 63.185 63.200 0.024 0.000 0.833 22 S HN 0.546 nan 8.310 nan 0.000 0.466 23 E N 0.667 120.863 120.200 -0.007 0.000 2.153 23 E HA 0.086 4.443 4.350 0.011 0.000 0.194 23 E C 1.973 178.540 176.600 -0.055 0.000 0.988 23 E CA 1.403 57.791 56.400 -0.022 0.000 0.811 23 E CB -1.180 28.514 29.700 -0.010 0.000 0.746 23 E HN 0.770 nan 8.360 nan 0.000 0.466 24 A N -1.041 121.732 122.820 -0.077 0.000 2.209 24 A HA 0.428 4.755 4.320 0.011 0.000 0.212 24 A C 2.321 179.723 177.584 -0.305 0.000 1.158 24 A CA 1.423 53.358 52.037 -0.169 0.000 0.742 24 A CB -0.388 18.517 19.000 -0.160 0.000 0.790 24 A HN 1.574 nan 8.150 nan 0.000 0.472 25 G N -2.003 106.664 108.800 -0.223 0.000 2.179 25 G HA2 -0.182 3.784 3.960 0.011 0.000 0.220 25 G HA3 -0.182 3.784 3.960 0.011 0.000 0.220 25 G C 0.090 174.877 174.900 -0.188 0.000 0.990 25 G CA 0.138 45.118 45.100 -0.200 0.000 0.646 25 G HN 0.640 nan 8.290 nan 0.000 0.517 26 H N 0.783 119.833 119.070 -0.033 0.000 2.615 26 H HA 0.453 5.014 4.556 0.008 0.000 0.363 26 H C 0.254 175.542 175.328 -0.066 0.000 1.148 26 H CA 0.717 56.739 56.048 -0.043 0.000 1.401 26 H CB 0.786 30.523 29.762 -0.042 0.000 1.461 26 H HN 0.081 nan 8.280 nan 0.000 0.588 27 T N 2.842 117.423 114.554 0.044 0.000 2.749 27 T HA 0.241 4.598 4.350 0.011 0.000 0.295 27 T C 0.173 174.798 174.700 -0.124 0.000 0.936 27 T CA -0.557 61.473 62.100 -0.117 0.000 1.060 27 T CB 0.097 68.816 68.868 -0.248 0.000 0.904 27 T HN 0.209 nan 8.240 nan 0.000 0.500 28 V N 3.541 123.390 119.914 -0.108 0.000 2.293 28 V HA 0.579 4.706 4.120 0.011 0.000 0.275 28 V C 0.472 176.534 176.094 -0.053 0.000 1.021 28 V CA -1.182 61.084 62.300 -0.056 0.000 0.815 28 V CB 0.807 32.636 31.823 0.009 0.000 1.025 28 V HN 1.034 nan 8.190 nan 0.000 0.448 29 A N 4.364 127.155 122.820 -0.048 0.000 2.366 29 A HA 0.573 4.900 4.320 0.011 0.000 0.272 29 A C 0.003 177.646 177.584 0.098 0.000 1.135 29 A CA -0.154 51.911 52.037 0.046 0.000 0.804 29 A CB 0.176 19.248 19.000 0.120 0.000 1.064 29 A HN 0.847 nan 8.150 nan 0.000 0.499 30 C N 3.196 122.584 119.300 0.147 0.000 2.417 30 C HA 0.682 5.149 4.460 0.011 0.000 0.324 30 C C 0.041 175.194 174.990 0.272 0.000 1.240 30 C CA -0.619 58.504 59.018 0.176 0.000 1.632 30 C CB 0.838 28.685 27.740 0.178 0.000 2.241 30 C HN 0.973 nan 8.230 nan 0.000 0.499 31 H N 1.720 120.828 119.070 0.063 0.000 2.529 31 H HA 0.717 5.279 4.556 0.011 0.000 0.348 31 H C -1.699 173.455 175.328 -0.290 0.000 1.152 31 H CA -0.030 56.026 56.048 0.015 0.000 1.202 31 H CB 2.010 31.769 29.762 -0.006 0.000 1.562 31 H HN 0.847 nan 8.280 nan 0.000 0.515 32 D N 1.527 121.188 120.400 -1.231 0.000 2.745 32 D HA 0.204 4.851 4.640 0.011 0.000 0.221 32 D C 0.698 176.421 176.300 -0.962 0.000 1.237 32 D CA 0.342 53.595 54.000 -1.245 0.000 0.781 32 D CB 1.041 40.813 40.800 -1.713 0.000 1.575 32 D HN 0.698 nan 8.370 nan 0.000 0.482 33 E N 0.871 120.727 120.200 -0.573 0.000 2.160 33 E HA -0.199 4.157 4.350 0.011 0.000 0.195 33 E C 1.725 178.203 176.600 -0.204 0.000 0.991 33 E CA 2.059 58.286 56.400 -0.287 0.000 0.810 33 E CB -0.727 28.893 29.700 -0.133 0.000 0.742 33 E HN 0.473 nan 8.360 nan 0.000 0.466 34 S N -0.608 114.940 115.700 -0.254 0.000 2.428 34 S HA 0.018 4.494 4.470 0.011 0.000 0.230 34 S C 1.858 176.503 174.600 0.074 0.000 1.014 34 S CA 0.762 58.911 58.200 -0.086 0.000 0.957 34 S CB -0.733 62.429 63.200 -0.064 0.000 0.784 34 S HN 0.604 nan 8.310 nan 0.000 0.499 35 F N 2.108 121.972 119.950 -0.143 0.000 2.664 35 F HA 0.039 4.572 4.527 0.011 0.000 0.297 35 F C 2.782 178.538 175.800 -0.074 0.000 1.164 35 F CA 0.376 58.304 58.000 -0.120 0.000 1.472 35 F CB -0.407 38.484 39.000 -0.181 0.000 1.108 35 F HN 0.456 nan 8.300 nan 0.000 0.596 36 K N 0.489 120.950 120.400 0.102 0.000 2.288 36 K HA -0.085 4.242 4.320 0.011 0.000 0.201 36 K C 0.738 177.374 176.600 0.060 0.000 1.048 36 K CA 0.857 57.179 56.287 0.058 0.000 0.956 36 K CB -0.568 31.948 32.500 0.026 0.000 0.746 36 K HN 0.291 nan 8.250 nan 0.000 0.461 37 Q N -0.427 119.419 119.800 0.077 0.000 2.278 37 Q HA 0.437 4.783 4.340 0.011 0.000 0.257 37 Q C 1.538 177.577 176.000 0.065 0.000 0.928 37 Q CA 0.375 56.216 55.803 0.064 0.000 0.932 37 Q CB 1.848 30.626 28.738 0.065 0.000 1.221 37 Q HN 0.362 nan 8.270 nan 0.000 0.434 38 K N 1.939 122.364 120.400 0.040 0.000 2.063 38 K HA -0.231 4.095 4.320 0.011 0.000 0.208 38 K C 1.674 178.291 176.600 0.030 0.000 1.048 38 K CA 2.413 58.714 56.287 0.024 0.000 0.928 38 K CB -1.817 30.692 32.500 0.017 0.000 0.713 38 K HN 0.858 nan 8.250 nan 0.000 0.442 39 D N 1.298 121.723 120.400 0.041 0.000 2.106 39 D HA -0.233 4.414 4.640 0.011 0.000 0.191 39 D C 2.045 178.389 176.300 0.072 0.000 0.997 39 D CA 1.437 55.466 54.000 0.047 0.000 0.834 39 D CB -0.344 40.484 40.800 0.047 0.000 0.956 39 D HN 0.652 nan 8.370 nan 0.000 0.448 40 E N -0.410 119.853 120.200 0.104 0.000 2.072 40 E HA -0.059 4.298 4.350 0.011 0.000 0.191 40 E C 2.436 179.148 176.600 0.187 0.000 0.985 40 E CA 0.577 57.081 56.400 0.174 0.000 0.801 40 E CB -0.269 29.556 29.700 0.208 0.000 0.750 40 E HN 0.641 nan 8.360 nan 0.000 0.452 41 L N 1.275 122.539 121.223 0.069 0.000 1.994 41 L HA -0.184 4.162 4.340 0.011 0.000 0.208 41 L C 2.206 179.007 176.870 -0.114 0.000 1.071 41 L CA 1.561 56.263 54.840 -0.230 0.000 0.745 41 L CB -0.099 41.814 42.059 -0.243 0.000 0.892 41 L HN 0.040 nan 8.230 nan 0.000 0.431 42 E N -0.147 120.036 120.200 -0.029 0.000 2.153 42 E HA -0.218 4.138 4.350 0.011 0.000 0.194 42 E C 2.141 178.759 176.600 0.030 0.000 0.988 42 E CA 0.981 57.378 56.400 -0.004 0.000 0.811 42 E CB -0.194 29.507 29.700 0.001 0.000 0.746 42 E HN 0.687 nan 8.360 nan 0.000 0.466 43 A N 0.920 123.780 122.820 0.066 0.000 1.898 43 A HA -0.178 4.149 4.320 0.011 0.000 0.216 43 A C 1.947 179.600 177.584 0.116 0.000 1.181 43 A CA 0.974 53.059 52.037 0.079 0.000 0.620 43 A CB -0.663 18.400 19.000 0.104 0.000 0.819 43 A HN 0.319 nan 8.150 nan 0.000 0.442 44 F N 0.887 120.862 119.950 0.043 0.000 2.102 44 F HA -0.044 4.489 4.527 0.010 0.000 0.298 44 F C 2.561 178.419 175.800 0.096 0.000 1.105 44 F CA 1.268 59.349 58.000 0.136 0.000 1.239 44 F CB -0.352 38.736 39.000 0.146 0.000 0.991 44 F HN 0.252 nan 8.300 nan 0.000 0.474 45 A N 0.345 123.274 122.820 0.182 0.000 1.908 45 A HA -0.217 4.110 4.320 0.011 0.000 0.218 45 A C 2.103 179.678 177.584 -0.015 0.000 1.181 45 A CA 2.481 54.568 52.037 0.083 0.000 0.627 45 A CB -1.639 17.384 19.000 0.037 0.000 0.818 45 A HN 0.509 nan 8.150 nan 0.000 0.445 46 E N -1.025 119.151 120.200 -0.041 0.000 2.072 46 E HA -0.136 4.221 4.350 0.011 0.000 0.191 46 E C 2.015 178.512 176.600 -0.172 0.000 0.985 46 E CA 1.876 58.228 56.400 -0.079 0.000 0.801 46 E CB -1.581 28.083 29.700 -0.059 0.000 0.750 46 E HN 0.630 nan 8.360 nan 0.000 0.452 47 T N -0.466 113.920 114.554 -0.281 0.000 2.821 47 T HA -0.014 4.342 4.350 0.011 0.000 0.267 47 T C 0.070 174.292 174.700 -0.796 0.000 1.046 47 T CA 1.196 62.954 62.100 -0.569 0.000 1.139 47 T CB -0.288 68.119 68.868 -0.769 0.000 0.871 47 T HN 0.547 nan 8.240 nan 0.000 0.454 48 Y N 1.169 121.280 120.300 -0.315 0.000 2.837 48 Y HA 0.300 4.857 4.550 0.011 0.000 0.356 48 Y C -1.838 173.973 175.900 -0.147 0.000 1.035 48 Y CA -2.713 55.224 58.100 -0.272 0.000 1.165 48 Y CB 1.041 39.230 38.460 -0.451 0.000 1.147 48 Y HN 0.071 nan 8.280 nan 0.000 0.628 49 P HA -0.219 nan 4.420 nan 0.000 0.228 49 P C 0.890 178.209 177.300 0.033 0.000 1.151 49 P CA 1.261 64.365 63.100 0.007 0.000 0.770 49 P CB 0.447 32.136 31.700 -0.018 0.000 0.786 50 Q N -0.388 119.442 119.800 0.049 0.000 2.403 50 Q HA 0.084 4.430 4.340 0.011 0.000 0.203 50 Q C 0.393 176.424 176.000 0.051 0.000 0.932 50 Q CA 0.371 56.199 55.803 0.042 0.000 0.945 50 Q CB -0.297 28.465 28.738 0.041 0.000 1.045 50 Q HN 0.315 nan 8.270 nan 0.000 0.511 51 L N 0.910 122.187 121.223 0.089 0.000 2.319 51 L HA 0.520 4.867 4.340 0.011 0.000 0.267 51 L C -0.193 176.753 176.870 0.125 0.000 1.011 51 L CA -1.094 53.817 54.840 0.118 0.000 0.818 51 L CB 1.778 43.967 42.059 0.217 0.000 1.316 51 L HN -0.222 nan 8.230 nan 0.000 0.432 52 K N 2.698 123.156 120.400 0.097 0.000 2.484 52 K HA 0.354 4.681 4.320 0.011 0.000 0.226 52 K C -2.595 174.078 176.600 0.122 0.000 1.031 52 K CA -1.799 54.549 56.287 0.101 0.000 1.026 52 K CB 1.126 33.642 32.500 0.027 0.000 1.412 52 K HN 0.226 nan 8.250 nan 0.000 0.492 53 P HA 0.136 nan 4.420 nan 0.000 0.271 53 P C -0.349 176.901 177.300 -0.084 0.000 1.216 53 P CA -0.174 62.844 63.100 -0.137 0.000 0.771 53 P CB 0.772 32.078 31.700 -0.657 0.000 0.864 54 M N 1.893 121.522 119.600 0.050 0.000 2.578 54 M HA 0.190 4.676 4.480 0.011 0.000 0.321 54 M C 1.418 177.789 176.300 0.118 0.000 1.182 54 M CA -0.667 54.690 55.300 0.096 0.000 0.965 54 M CB 1.455 34.151 32.600 0.159 0.000 1.694 54 M HN 0.395 nan 8.290 nan 0.000 0.461 55 S N -0.368 115.379 115.700 0.079 0.000 2.486 55 S HA 0.090 4.567 4.470 0.011 0.000 0.220 55 S C 0.289 174.947 174.600 0.096 0.000 1.011 55 S CA -0.069 58.185 58.200 0.089 0.000 0.921 55 S CB -0.139 63.088 63.200 0.046 0.000 0.785 55 S HN 0.677 nan 8.310 nan 0.000 0.517 56 E N 2.079 122.339 120.200 0.101 0.000 2.502 56 E HA 0.097 4.454 4.350 0.011 0.000 0.261 56 E C 0.956 177.651 176.600 0.159 0.000 0.974 56 E CA 0.233 56.696 56.400 0.105 0.000 0.936 56 E CB 0.306 30.064 29.700 0.096 0.000 0.926 56 E HN 0.314 nan 8.360 nan 0.000 0.459 57 Q N 1.496 121.375 119.800 0.131 0.000 2.462 57 Q HA 0.075 4.422 4.340 0.011 0.000 0.224 57 Q C -0.131 175.958 176.000 0.149 0.000 0.911 57 Q CA 0.591 56.498 55.803 0.174 0.000 0.925 57 Q CB 0.396 29.190 28.738 0.093 0.000 1.063 57 Q HN 0.478 nan 8.270 nan 0.000 0.572 58 E N 1.360 121.608 120.200 0.080 0.000 2.349 58 E HA 0.128 4.485 4.350 0.011 0.000 0.265 58 E C -1.740 174.870 176.600 0.018 0.000 1.064 58 E CA -1.953 54.471 56.400 0.039 0.000 0.886 58 E CB 0.544 30.261 29.700 0.028 0.000 1.036 58 E HN -0.109 nan 8.360 nan 0.000 0.413 59 P HA -0.241 nan 4.420 nan 0.000 0.213 59 P C 1.104 178.398 177.300 -0.010 0.000 1.176 59 P CA 2.442 65.526 63.100 -0.026 0.000 0.919 59 P CB 0.119 31.802 31.700 -0.028 0.000 0.791 60 A N -0.448 122.370 122.820 -0.004 0.000 1.892 60 A HA -0.287 4.039 4.320 0.011 0.000 0.218 60 A C 2.430 180.018 177.584 0.006 0.000 1.188 60 A CA 2.909 54.945 52.037 -0.002 0.000 0.631 60 A CB -1.794 17.206 19.000 0.000 0.000 0.822 60 A HN 0.254 nan 8.150 nan 0.000 0.447 61 E N -0.608 119.601 120.200 0.014 0.000 2.085 61 E HA -0.134 4.223 4.350 0.011 0.000 0.194 61 E C 1.991 178.610 176.600 0.031 0.000 0.994 61 E CA 1.643 58.057 56.400 0.022 0.000 0.801 61 E CB -0.888 28.830 29.700 0.030 0.000 0.743 61 E HN 0.626 nan 8.360 nan 0.000 0.453 62 L N 0.137 121.383 121.223 0.038 0.000 2.027 62 L HA -0.078 4.268 4.340 0.011 0.000 0.206 62 L C 2.414 179.310 176.870 0.043 0.000 1.074 62 L CA 1.546 56.419 54.840 0.054 0.000 0.745 62 L CB -0.199 41.891 42.059 0.052 0.000 0.898 62 L HN 0.353 nan 8.230 nan 0.000 0.433 63 I N 0.367 120.950 120.570 0.022 0.000 2.226 63 I HA -0.241 3.936 4.170 0.011 0.000 0.245 63 I C 2.886 179.015 176.117 0.020 0.000 1.100 63 I CA 1.775 63.085 61.300 0.018 0.000 1.374 63 I CB -2.007 35.992 38.000 -0.001 0.000 1.057 63 I HN 0.481 nan 8.210 nan 0.000 0.413 64 E N 1.222 121.430 120.200 0.013 0.000 2.072 64 E HA -0.095 4.262 4.350 0.011 0.000 0.191 64 E C 2.414 179.018 176.600 0.007 0.000 0.985 64 E CA 1.480 57.884 56.400 0.006 0.000 0.801 64 E CB -0.799 28.902 29.700 0.002 0.000 0.750 64 E HN 0.554 nan 8.360 nan 0.000 0.452 65 A N 0.343 123.172 122.820 0.015 0.000 1.902 65 A HA 0.002 4.329 4.320 0.011 0.000 0.217 65 A C 2.714 180.303 177.584 0.008 0.000 1.181 65 A CA 1.877 53.919 52.037 0.008 0.000 0.623 65 A CB -0.524 18.493 19.000 0.028 0.000 0.818 65 A HN 0.463 nan 8.150 nan 0.000 0.443 66 V N -0.540 119.411 119.914 0.061 0.000 2.453 66 V HA -0.175 3.951 4.120 0.011 0.000 0.247 66 V C 2.692 178.846 176.094 0.101 0.000 1.048 66 V CA 2.314 64.695 62.300 0.135 0.000 1.049 66 V CB -1.107 30.815 31.823 0.165 0.000 0.672 66 V HN 0.591 nan 8.190 nan 0.000 0.457 67 T N -0.166 114.420 114.554 0.054 0.000 2.788 67 T HA -0.156 4.201 4.350 0.011 0.000 0.268 67 T C 2.125 176.827 174.700 0.003 0.000 1.044 67 T CA 1.866 63.989 62.100 0.037 0.000 1.139 67 T CB -0.183 68.697 68.868 0.019 0.000 0.867 67 T HN 0.502 nan 8.240 nan 0.000 0.454 68 S N 1.184 116.866 115.700 -0.028 0.000 2.387 68 S HA 0.100 4.577 4.470 0.011 0.000 0.226 68 S C 2.532 177.057 174.600 -0.126 0.000 1.026 68 S CA 0.802 58.967 58.200 -0.059 0.000 0.972 68 S CB -0.361 62.807 63.200 -0.054 0.000 0.814 68 S HN 0.570 nan 8.310 nan 0.000 0.477 69 A N 0.392 123.074 122.820 -0.229 0.000 1.898 69 A HA 0.081 4.407 4.320 0.011 0.000 0.214 69 A C 1.052 178.262 177.584 -0.625 0.000 1.183 69 A CA 0.935 52.660 52.037 -0.520 0.000 0.622 69 A CB -0.431 18.077 19.000 -0.821 0.000 0.824 69 A HN 0.555 nan 8.150 nan 0.000 0.444 70 Y N -1.010 119.302 120.300 0.019 0.000 2.720 70 Y HA 0.440 4.994 4.550 0.006 0.000 0.268 70 Y C 1.670 177.581 175.900 0.019 0.000 1.142 70 Y CA -0.312 57.801 58.100 0.021 0.000 1.193 70 Y CB 0.099 38.576 38.460 0.028 0.000 1.176 70 Y HN 0.432 nan 8.280 nan 0.000 0.542 71 G N 0.624 109.477 108.800 0.088 0.000 2.990 71 G HA2 -0.268 3.699 3.960 0.011 0.000 0.225 71 G HA3 -0.268 3.699 3.960 0.011 0.000 0.225 71 G C 0.264 175.198 174.900 0.056 0.000 1.304 71 G CA 0.674 45.813 45.100 0.065 0.000 0.816 71 G HN 0.480 nan 8.290 nan 0.000 0.528 72 Q N -2.000 117.847 119.800 0.078 0.000 2.907 72 Q HA 0.610 4.956 4.340 0.011 0.000 0.310 72 Q C -1.746 174.292 176.000 0.063 0.000 0.861 72 Q CA -0.814 55.021 55.803 0.054 0.000 0.769 72 Q CB 1.628 30.388 28.738 0.037 0.000 1.465 72 Q HN 0.669 nan 8.270 nan 0.000 0.449 73 V N 1.956 121.894 119.914 0.038 0.000 2.350 73 V HA 0.214 4.341 4.120 0.011 0.000 0.285 73 V C -0.428 175.676 176.094 0.017 0.000 1.014 73 V CA -0.289 62.031 62.300 0.032 0.000 0.831 73 V CB 1.282 33.119 31.823 0.025 0.000 1.000 73 V HN 0.815 nan 8.190 nan 0.000 0.433 74 D N 2.871 123.280 120.400 0.014 0.000 2.338 74 D HA 0.110 4.756 4.640 0.011 0.000 0.208 74 D C 0.207 176.524 176.300 0.029 0.000 0.997 74 D CA 0.971 54.983 54.000 0.019 0.000 0.880 74 D CB 1.578 42.392 40.800 0.024 0.000 0.980 74 D HN 0.354 nan 8.370 nan 0.000 0.509 75 V N 1.987 121.897 119.914 -0.006 0.000 2.569 75 V HA 0.268 4.395 4.120 0.011 0.000 0.301 75 V C -0.916 175.180 176.094 0.003 0.000 1.044 75 V CA -0.905 61.394 62.300 -0.001 0.000 0.874 75 V CB 2.661 34.421 31.823 -0.104 0.000 1.002 75 V HN -0.048 nan 8.190 nan 0.000 0.424 76 L N 6.628 127.874 121.223 0.037 0.000 2.305 76 L HA 0.728 5.075 4.340 0.011 0.000 0.284 76 L C -0.646 176.270 176.870 0.076 0.000 1.013 76 L CA 0.028 54.897 54.840 0.047 0.000 0.819 76 L CB 1.694 43.789 42.059 0.061 0.000 1.227 76 L HN 0.439 nan 8.230 nan 0.000 0.417 77 V N 4.361 124.307 119.914 0.053 0.000 2.275 77 V HA 0.311 4.438 4.120 0.011 0.000 0.272 77 V C 0.402 176.533 176.094 0.062 0.000 1.028 77 V CA -0.355 61.984 62.300 0.065 0.000 0.810 77 V CB 0.979 32.813 31.823 0.018 0.000 1.043 77 V HN 0.842 nan 8.190 nan 0.000 0.453 78 S N 4.361 120.132 115.700 0.119 0.000 2.681 78 S HA 0.162 4.639 4.470 0.011 0.000 0.313 78 S C 0.413 175.029 174.600 0.026 0.000 1.137 78 S CA -0.477 57.738 58.200 0.024 0.000 1.045 78 S CB -0.580 62.574 63.200 -0.077 0.000 1.208 78 S HN 0.775 nan 8.310 nan 0.000 0.523 79 N N 4.650 123.365 118.700 0.026 0.000 2.807 79 N HA 0.103 4.850 4.740 0.011 0.000 0.259 79 N C -0.925 174.669 175.510 0.141 0.000 1.149 79 N CA -0.305 52.793 53.050 0.080 0.000 1.042 79 N CB 0.228 38.746 38.487 0.051 0.000 1.367 79 N HN 0.478 nan 8.380 nan 0.000 0.516 80 D N 2.435 122.934 120.400 0.165 0.000 2.256 80 D HA 0.273 4.920 4.640 0.011 0.000 0.250 80 D C 0.465 176.907 176.300 0.237 0.000 1.093 80 D CA -0.038 54.036 54.000 0.124 0.000 0.882 80 D CB 1.549 42.354 40.800 0.008 0.000 1.185 80 D HN 0.547 nan 8.370 nan 0.000 0.437 81 I N -1.485 119.139 120.570 0.090 0.000 3.042 81 I HA 0.795 4.972 4.170 0.011 0.000 0.310 81 I C -1.382 174.852 176.117 0.196 0.000 1.117 81 I CA -1.065 60.257 61.300 0.036 0.000 1.003 81 I CB 2.758 40.426 38.000 -0.554 0.000 1.228 81 I HN 0.270 nan 8.210 nan 0.000 0.443 82 F N 2.463 122.541 119.950 0.214 0.000 2.688 82 F HA 0.713 5.247 4.527 0.011 0.000 0.308 82 F C -1.494 174.578 175.800 0.455 0.000 1.117 82 F CA -0.555 57.604 58.000 0.265 0.000 0.976 82 F CB 1.907 41.044 39.000 0.228 0.000 1.291 82 F HN 0.739 nan 8.300 nan 0.000 0.439 83 A N 6.354 128.873 122.820 -0.501 0.000 2.511 83 A HA 0.611 4.938 4.320 0.011 0.000 0.340 83 A C -2.762 174.480 177.584 -0.569 0.000 1.396 83 A CA -1.319 50.524 52.037 -0.324 0.000 0.887 83 A CB -0.469 18.381 19.000 -0.249 0.000 1.145 83 A HN 0.416 nan 8.150 nan 0.000 0.497 84 P HA 0.441 nan 4.420 nan 0.000 0.282 84 P C -0.576 176.733 177.300 0.015 0.000 1.259 84 P CA -0.261 62.846 63.100 0.012 0.000 0.826 84 P CB 1.445 33.300 31.700 0.259 0.000 1.064 85 E N 0.170 120.451 120.200 0.136 0.000 2.222 85 E HA 0.414 4.771 4.350 0.011 0.000 0.267 85 E C -0.831 175.863 176.600 0.156 0.000 0.963 85 E CA -0.676 55.813 56.400 0.149 0.000 0.837 85 E CB 1.028 30.811 29.700 0.140 0.000 1.183 85 E HN 0.345 nan 8.360 nan 0.000 0.403 86 F N 1.430 121.404 119.950 0.040 0.000 2.408 86 F HA 0.295 4.829 4.527 0.011 0.000 0.344 86 F C 0.303 176.026 175.800 -0.129 0.000 1.112 86 F CA 0.065 58.078 58.000 0.021 0.000 1.096 86 F CB 1.345 40.335 39.000 -0.017 0.000 1.129 86 F HN 0.265 nan 8.300 nan 0.000 0.486 87 Q N 3.845 123.546 119.800 -0.165 0.000 2.527 87 Q HA 0.347 4.693 4.340 0.011 0.000 0.280 87 Q C -2.718 173.054 176.000 -0.380 0.000 0.977 87 Q CA -2.038 53.522 55.803 -0.404 0.000 0.837 87 Q CB 2.857 31.137 28.738 -0.762 0.000 1.454 87 Q HN 0.212 nan 8.270 nan 0.000 0.387 88 P HA 0.042 nan 4.420 nan 0.000 0.269 88 P C 0.267 177.510 177.300 -0.094 0.000 1.215 88 P CA -0.141 62.910 63.100 -0.082 0.000 0.780 88 P CB 0.545 32.216 31.700 -0.048 0.000 0.898 89 I N 2.720 123.313 120.570 0.039 0.000 2.248 89 I HA -0.281 3.896 4.170 0.011 0.000 0.248 89 I C 1.465 177.643 176.117 0.101 0.000 1.107 89 I CA 1.971 63.350 61.300 0.132 0.000 1.373 89 I CB -0.543 37.509 38.000 0.086 0.000 1.055 89 I HN 0.395 nan 8.210 nan 0.000 0.418 90 D N -0.629 119.794 120.400 0.038 0.000 2.347 90 D HA -0.155 4.492 4.640 0.011 0.000 0.215 90 D C 1.482 177.796 176.300 0.023 0.000 0.976 90 D CA 0.534 54.554 54.000 0.034 0.000 0.884 90 D CB -0.264 40.547 40.800 0.019 0.000 0.915 90 D HN 0.338 nan 8.370 nan 0.000 0.526 91 K N -0.062 120.323 120.400 -0.025 0.000 2.356 91 K HA 0.060 4.387 4.320 0.011 0.000 0.195 91 K C 0.602 177.194 176.600 -0.014 0.000 1.037 91 K CA -0.156 56.101 56.287 -0.049 0.000 1.014 91 K CB -0.116 32.317 32.500 -0.112 0.000 0.815 91 K HN 0.306 nan 8.250 nan 0.000 0.507 92 Y N 0.849 121.168 120.300 0.033 0.000 2.385 92 Y HA 0.116 4.673 4.550 0.011 0.000 0.346 92 Y C 0.900 176.826 175.900 0.044 0.000 1.270 92 Y CA -0.671 57.455 58.100 0.044 0.000 1.472 92 Y CB 0.563 39.044 38.460 0.036 0.000 1.354 92 Y HN -0.051 nan 8.280 nan 0.000 0.611 93 A N 0.809 123.792 122.820 0.272 0.000 2.325 93 A HA 0.433 4.760 4.320 0.011 0.000 0.333 93 A C 0.598 178.268 177.584 0.143 0.000 1.155 93 A CA -0.722 51.411 52.037 0.159 0.000 0.814 93 A CB 0.842 19.921 19.000 0.131 0.000 1.206 93 A HN 0.691 nan 8.150 nan 0.000 0.482 94 V N 1.900 121.876 119.914 0.105 0.000 2.469 94 V HA -0.230 3.896 4.120 0.011 0.000 0.251 94 V C 2.998 179.148 176.094 0.093 0.000 1.064 94 V CA 2.917 65.275 62.300 0.096 0.000 1.066 94 V CB -1.500 30.367 31.823 0.074 0.000 0.667 94 V HN 1.071 nan 8.190 nan 0.000 0.461 95 E N -0.031 120.218 120.200 0.082 0.000 2.204 95 E HA -0.313 4.044 4.350 0.011 0.000 0.195 95 E C 1.760 178.413 176.600 0.089 0.000 0.990 95 E CA 1.567 58.008 56.400 0.069 0.000 0.821 95 E CB -0.595 29.146 29.700 0.068 0.000 0.750 95 E HN 0.730 nan 8.360 nan 0.000 0.477 96 D N -1.138 119.335 120.400 0.122 0.000 2.144 96 D HA -0.093 4.553 4.640 0.011 0.000 0.200 96 D C 1.692 178.041 176.300 0.081 0.000 0.978 96 D CA 1.187 55.278 54.000 0.152 0.000 0.833 96 D CB -0.305 40.612 40.800 0.195 0.000 0.961 96 D HN 0.552 nan 8.370 nan 0.000 0.470 97 Y N 1.892 122.101 120.300 -0.152 0.000 2.286 97 Y HA 0.010 4.567 4.550 0.012 0.000 0.293 97 Y C 2.152 177.933 175.900 -0.198 0.000 1.124 97 Y CA 0.952 58.918 58.100 -0.223 0.000 1.178 97 Y CB -0.050 38.291 38.460 -0.198 0.000 1.010 97 Y HN -0.181 nan 8.280 nan 0.000 0.536 98 R N -0.678 119.753 120.500 -0.114 0.000 2.081 98 R HA -0.139 4.207 4.340 0.011 0.000 0.235 98 R C 2.499 178.668 176.300 -0.218 0.000 1.131 98 R CA 1.251 57.231 56.100 -0.200 0.000 0.960 98 R CB -0.951 29.295 30.300 -0.090 0.000 0.856 98 R HN 0.459 nan 8.270 nan 0.000 0.436 99 G N 0.755 109.479 108.800 -0.128 0.000 2.418 99 G HA2 -0.246 3.721 3.960 0.011 0.000 0.217 99 G HA3 -0.246 3.721 3.960 0.011 0.000 0.217 99 G C 1.568 176.141 174.900 -0.546 0.000 1.158 99 G CA 0.785 45.825 45.100 -0.099 0.000 0.771 99 G HN 0.405 nan 8.290 nan 0.000 0.545 100 A N 0.197 122.460 122.820 -0.929 0.000 1.877 100 A HA 0.044 4.371 4.320 0.011 0.000 0.216 100 A C 2.606 179.727 177.584 -0.771 0.000 1.186 100 A CA 1.924 53.099 52.037 -1.437 0.000 0.620 100 A CB -0.734 17.781 19.000 -0.808 0.000 0.822 100 A HN 0.263 nan 8.150 nan 0.000 0.443 101 V N 0.012 119.565 119.914 -0.602 0.000 2.407 101 V HA -0.232 3.895 4.120 0.011 0.000 0.248 101 V C 2.590 178.472 176.094 -0.354 0.000 1.055 101 V CA 2.407 64.414 62.300 -0.490 0.000 1.049 101 V CB -0.711 30.767 31.823 -0.575 0.000 0.662 101 V HN 0.720 nan 8.190 nan 0.000 0.455 102 E N 0.898 120.911 120.200 -0.313 0.000 2.051 102 E HA -0.187 4.169 4.350 0.011 0.000 0.192 102 E C 2.118 178.617 176.600 -0.169 0.000 0.991 102 E CA 1.830 58.108 56.400 -0.203 0.000 0.799 102 E CB -0.459 29.156 29.700 -0.141 0.000 0.748 102 E HN 0.517 nan 8.360 nan 0.000 0.449 103 A N -0.189 122.519 122.820 -0.186 0.000 1.930 103 A HA 0.013 4.339 4.320 0.011 0.000 0.215 103 A C 2.110 179.621 177.584 -0.121 0.000 1.176 103 A CA 1.189 53.170 52.037 -0.093 0.000 0.632 103 A CB -0.296 18.736 19.000 0.054 0.000 0.819 103 A HN 0.315 nan 8.150 nan 0.000 0.445 104 L N -2.022 119.077 121.223 -0.207 0.000 2.513 104 L HA 0.108 4.454 4.340 0.011 0.000 0.222 104 L C 2.332 179.081 176.870 -0.202 0.000 1.096 104 L CA 0.419 55.144 54.840 -0.192 0.000 0.857 104 L CB -0.071 41.836 42.059 -0.252 0.000 1.026 104 L HN 0.379 nan 8.230 nan 0.000 0.469 105 Q N -0.602 119.072 119.800 -0.209 0.000 2.619 105 Q HA 0.134 4.481 4.340 0.011 0.000 0.230 105 Q C 2.164 178.084 176.000 -0.133 0.000 0.871 105 Q CA 0.049 55.749 55.803 -0.171 0.000 0.934 105 Q CB 0.609 29.235 28.738 -0.188 0.000 1.183 105 Q HN 0.196 nan 8.270 nan 0.000 0.631 106 I N 1.415 121.891 120.570 -0.157 0.000 2.226 106 I HA -0.217 3.960 4.170 0.011 0.000 0.245 106 I C 2.411 178.507 176.117 -0.035 0.000 1.100 106 I CA 1.338 62.569 61.300 -0.114 0.000 1.374 106 I CB -0.856 37.060 38.000 -0.140 0.000 1.057 106 I HN 0.169 nan 8.210 nan 0.000 0.413 107 R N 2.336 122.784 120.500 -0.086 0.000 2.082 107 R HA -0.115 4.232 4.340 0.011 0.000 0.234 107 R C -0.579 175.649 176.300 -0.121 0.000 1.136 107 R CA 1.962 58.008 56.100 -0.089 0.000 0.935 107 R CB -2.012 28.223 30.300 -0.109 0.000 0.842 107 R HN 0.208 nan 8.270 nan 0.000 0.430 108 P HA -0.159 nan 4.420 nan 0.000 0.216 108 P C 1.390 178.583 177.300 -0.179 0.000 1.150 108 P CA 1.140 63.985 63.100 -0.424 0.000 0.837 108 P CB -0.313 30.781 31.700 -1.010 0.000 0.786 109 F N 1.577 121.415 119.950 -0.188 0.000 2.134 109 F HA -0.109 4.427 4.527 0.013 0.000 0.299 109 F C 2.359 178.133 175.800 -0.044 0.000 1.097 109 F CA 1.727 59.694 58.000 -0.055 0.000 1.264 109 F CB -0.869 38.096 39.000 -0.057 0.000 1.001 109 F HN -0.091 nan 8.300 nan 0.000 0.479 110 A N 0.463 123.404 122.820 0.202 0.000 1.933 110 A HA -0.116 4.210 4.320 0.011 0.000 0.218 110 A C 2.283 179.851 177.584 -0.026 0.000 1.175 110 A CA 1.715 53.812 52.037 0.100 0.000 0.628 110 A CB -1.123 17.922 19.000 0.075 0.000 0.814 110 A HN 0.504 nan 8.150 nan 0.000 0.444 111 L N -0.651 120.542 121.223 -0.049 0.000 2.056 111 L HA -0.140 4.207 4.340 0.011 0.000 0.207 111 L C 2.495 179.332 176.870 -0.055 0.000 1.078 111 L CA 1.006 55.812 54.840 -0.056 0.000 0.749 111 L CB -0.455 41.565 42.059 -0.065 0.000 0.901 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 V N 0.006 119.883 119.914 -0.061 0.000 2.427 112 V HA -0.273 3.854 4.120 0.011 0.000 0.248 112 V C 2.285 178.271 176.094 -0.181 0.000 1.051 112 V CA 1.897 64.147 62.300 -0.083 0.000 1.048 112 V CB -0.826 30.968 31.823 -0.049 0.000 0.666 112 V HN 0.588 nan 8.190 nan 0.000 0.456 113 N N 0.804 119.339 118.700 -0.275 0.000 2.205 113 N HA -0.190 4.557 4.740 0.011 0.000 0.186 113 N C 1.677 177.105 175.510 -0.136 0.000 1.015 113 N CA 1.693 54.583 53.050 -0.268 0.000 0.862 113 N CB 0.075 38.401 38.487 -0.269 0.000 0.986 113 N HN 0.494 nan 8.380 nan 0.000 0.429 114 A N 0.044 122.807 122.820 -0.095 0.000 2.030 114 A HA 0.091 4.418 4.320 0.011 0.000 0.215 114 A C 2.000 179.548 177.584 -0.060 0.000 1.164 114 A CA 0.464 52.465 52.037 -0.062 0.000 0.697 114 A CB -0.055 18.922 19.000 -0.039 0.000 0.827 114 A HN 0.219 nan 8.150 nan 0.000 0.457 115 V N -1.120 118.754 119.914 -0.066 0.000 3.565 115 V HA 0.244 4.371 4.120 0.011 0.000 0.260 115 V C 2.370 178.414 176.094 -0.082 0.000 1.231 115 V CA 1.243 63.509 62.300 -0.058 0.000 1.100 115 V CB 0.002 31.803 31.823 -0.037 0.000 0.807 115 V HN 0.516 nan 8.190 nan 0.000 0.454 116 A N 0.939 123.692 122.820 -0.112 0.000 1.892 116 A HA -0.247 4.079 4.320 0.011 0.000 0.218 116 A C 2.563 180.046 177.584 -0.168 0.000 1.188 116 A CA 2.737 54.685 52.037 -0.149 0.000 0.631 116 A CB -1.096 17.797 19.000 -0.179 0.000 0.822 116 A HN 0.887 nan 8.150 nan 0.000 0.447 117 S N 0.667 116.279 115.700 -0.148 0.000 2.374 117 S HA -0.349 4.127 4.470 0.011 0.000 0.227 117 S C 2.104 176.631 174.600 -0.122 0.000 1.037 117 S CA 1.788 59.900 58.200 -0.147 0.000 1.024 117 S CB -0.826 62.310 63.200 -0.107 0.000 0.861 117 S HN 0.846 nan 8.310 nan 0.000 0.456 118 Q N 0.592 120.339 119.800 -0.088 0.000 2.172 118 Q HA 0.031 4.378 4.340 0.011 0.000 0.200 118 Q C 2.259 178.220 176.000 -0.065 0.000 0.964 118 Q CA 1.350 57.116 55.803 -0.062 0.000 0.855 118 Q CB -0.540 28.175 28.738 -0.039 0.000 0.918 118 Q HN 0.586 nan 8.270 nan 0.000 0.444 119 M N 0.645 120.196 119.600 -0.082 0.000 2.156 119 M HA -0.055 4.432 4.480 0.011 0.000 0.264 119 M C 2.018 178.265 176.300 -0.089 0.000 1.067 119 M CA 1.545 56.799 55.300 -0.076 0.000 1.131 119 M CB -0.085 32.462 32.600 -0.087 0.000 1.368 119 M HN 0.131 nan 8.290 nan 0.000 0.416 120 K N 0.444 120.740 120.400 -0.174 0.000 2.097 120 K HA -0.110 4.217 4.320 0.011 0.000 0.206 120 K C 2.016 178.563 176.600 -0.088 0.000 1.049 120 K CA 1.087 57.213 56.287 -0.268 0.000 0.933 120 K CB -0.108 31.977 32.500 -0.692 0.000 0.717 120 K HN 0.269 nan 8.250 nan 0.000 0.442 121 K N 0.708 121.057 120.400 -0.084 0.000 2.032 121 K HA -0.151 4.176 4.320 0.011 0.000 0.209 121 K C 2.040 178.646 176.600 0.009 0.000 1.048 121 K CA 1.413 57.685 56.287 -0.024 0.000 0.927 121 K CB -0.099 32.381 32.500 -0.033 0.000 0.712 121 K HN 0.189 nan 8.250 nan 0.000 0.441 122 R N 0.684 121.184 120.500 -0.000 0.000 2.275 122 R HA 0.063 4.409 4.340 0.011 0.000 0.199 122 R C 0.212 176.526 176.300 0.023 0.000 0.989 122 R CA 0.082 56.188 56.100 0.010 0.000 1.016 122 R CB 0.003 30.305 30.300 0.003 0.000 0.918 122 R HN 0.095 nan 8.270 nan 0.000 0.473 123 K N 1.402 121.826 120.400 0.041 0.000 3.244 123 K HA -0.160 4.166 4.320 0.011 0.000 0.270 123 K C -1.127 175.481 176.600 0.014 0.000 1.016 123 K CA 0.858 57.185 56.287 0.068 0.000 0.754 123 K CB -1.324 31.220 32.500 0.073 0.000 1.326 123 K HN 0.471 nan 8.250 nan 0.000 0.465 124 S N -1.552 114.138 115.700 -0.016 0.000 2.556 124 S HA 0.794 5.271 4.470 0.011 0.000 0.280 124 S C -0.377 174.178 174.600 -0.076 0.000 1.141 124 S CA -0.166 58.003 58.200 -0.052 0.000 0.883 124 S CB 2.494 65.685 63.200 -0.015 0.000 1.103 124 S HN 0.883 nan 8.310 nan 0.000 0.453 125 G N 1.448 110.154 108.800 -0.157 0.000 2.350 125 G HA2 0.468 4.434 3.960 0.011 0.000 0.305 125 G HA3 0.468 4.434 3.960 0.011 0.000 0.305 125 G C -2.232 172.484 174.900 -0.306 0.000 1.479 125 G CA -0.893 44.136 45.100 -0.118 0.000 0.949 125 G HN 1.064 nan 8.290 nan 0.000 0.651 126 H N -1.109 117.953 119.070 -0.015 0.000 2.771 126 H HA 0.706 5.267 4.556 0.009 0.000 0.361 126 H C -0.340 174.991 175.328 0.005 0.000 1.108 126 H CA -0.497 55.562 56.048 0.018 0.000 1.201 126 H CB 2.002 31.808 29.762 0.073 0.000 1.681 126 H HN 0.525 nan 8.280 nan 0.000 0.534 127 I N 4.050 124.670 120.570 0.083 0.000 2.436 127 I HA 0.382 4.559 4.170 0.011 0.000 0.289 127 I C -0.735 175.417 176.117 0.059 0.000 1.010 127 I CA -0.416 60.895 61.300 0.019 0.000 1.098 127 I CB 1.540 39.463 38.000 -0.129 0.000 1.266 127 I HN 0.374 nan 8.210 nan 0.000 0.434 128 I N 6.144 126.794 120.570 0.133 0.000 2.447 128 I HA 0.400 4.576 4.170 0.011 0.000 0.287 128 I C -0.807 175.499 176.117 0.315 0.000 1.023 128 I CA -0.307 61.104 61.300 0.185 0.000 1.083 128 I CB 1.589 39.676 38.000 0.145 0.000 1.245 128 I HN 0.370 nan 8.210 nan 0.000 0.434 129 F N 5.794 125.790 119.950 0.077 0.000 2.421 129 F HA 0.495 5.028 4.527 0.010 0.000 0.337 129 F C 0.141 175.964 175.800 0.039 0.000 1.105 129 F CA -1.170 56.858 58.000 0.047 0.000 1.049 129 F CB 1.919 40.945 39.000 0.043 0.000 1.139 129 F HN 0.138 nan 8.300 nan 0.000 0.479 130 I N 3.504 124.193 120.570 0.199 0.000 2.306 130 I HA 0.132 4.309 4.170 0.011 0.000 0.288 130 I C 0.676 176.913 176.117 0.201 0.000 1.036 130 I CA -0.077 61.266 61.300 0.071 0.000 1.221 130 I CB 0.595 38.511 38.000 -0.140 0.000 1.385 130 I HN 0.685 nan 8.210 nan 0.000 0.472 131 T N 2.203 116.889 114.554 0.219 0.000 2.281 131 T HA 0.455 4.812 4.350 0.011 0.000 0.180 131 T C 0.481 175.386 174.700 0.342 0.000 0.683 131 T CA -0.317 61.933 62.100 0.249 0.000 1.735 131 T CB 1.129 70.098 68.868 0.167 0.000 3.036 131 T HN 0.451 nan 8.240 nan 0.000 0.399 132 S N -1.522 114.330 115.700 0.253 0.000 2.552 132 S HA 0.613 5.090 4.470 0.011 0.000 0.272 132 S C -0.137 174.664 174.600 0.334 0.000 1.150 132 S CA -0.156 58.221 58.200 0.295 0.000 0.849 132 S CB 1.124 64.463 63.200 0.231 0.000 1.113 132 S HN 1.056 nan 8.310 nan 0.000 0.458 133 A N 1.581 124.613 122.820 0.353 0.000 2.308 133 A HA 0.206 4.533 4.320 0.011 0.000 0.217 133 A C 1.837 179.637 177.584 0.359 0.000 1.216 133 A CA 1.155 53.521 52.037 0.549 0.000 0.864 133 A CB -1.001 18.265 19.000 0.443 0.000 0.902 133 A HN 1.264 nan 8.150 nan 0.000 0.499 134 T N -1.299 113.366 114.554 0.185 0.000 2.803 134 T HA -0.101 4.255 4.350 0.011 0.000 0.269 134 T C -0.372 174.404 174.700 0.127 0.000 1.052 134 T CA 1.597 63.725 62.100 0.047 0.000 1.136 134 T CB -1.524 67.362 68.868 0.031 0.000 0.864 134 T HN 0.316 nan 8.240 nan 0.000 0.467 135 P HA 0.007 nan 4.420 nan 0.000 0.219 135 P C 1.111 178.491 177.300 0.132 0.000 1.146 135 P CA 0.578 63.790 63.100 0.187 0.000 0.808 135 P CB -0.297 31.561 31.700 0.264 0.000 0.779 136 F N -0.113 119.798 119.950 -0.065 0.000 2.407 136 F HA 0.219 4.753 4.527 0.011 0.000 0.299 136 F C 1.050 176.710 175.800 -0.233 0.000 1.097 136 F CA 1.021 58.813 58.000 -0.347 0.000 1.422 136 F CB 0.023 38.420 39.000 -1.006 0.000 1.067 136 F HN -0.166 nan 8.300 nan 0.000 0.539 137 G N 1.472 110.320 108.800 0.080 0.000 3.829 137 G HA2 0.302 4.269 3.960 0.011 0.000 0.289 137 G HA3 0.302 4.269 3.960 0.011 0.000 0.289 137 G C -2.946 171.913 174.900 -0.067 0.000 1.274 137 G CA -0.802 44.281 45.100 -0.029 0.000 0.698 137 G HN -0.084 nan 8.290 nan 0.000 0.488 138 P HA 0.049 nan 4.420 nan 0.000 0.265 138 P C -0.037 177.325 177.300 0.103 0.000 1.193 138 P CA 0.066 63.171 63.100 0.008 0.000 0.765 138 P CB 0.654 32.389 31.700 0.058 0.000 0.823 139 W N 3.260 124.713 121.300 0.256 0.000 2.448 139 W HA 0.260 4.926 4.660 0.011 0.000 0.339 139 W C 0.773 177.436 176.519 0.239 0.000 1.124 139 W CA -0.529 56.981 57.345 0.275 0.000 1.262 139 W CB 0.586 30.277 29.460 0.385 0.000 1.251 139 W HN 0.344 nan 8.180 nan 0.000 0.597 140 K N 0.718 121.383 120.400 0.442 0.000 2.258 140 K HA 0.133 4.460 4.320 0.011 0.000 0.264 140 K C 0.095 176.911 176.600 0.361 0.000 1.007 140 K CA 0.020 56.490 56.287 0.306 0.000 0.941 140 K CB 0.812 33.436 32.500 0.207 0.000 0.966 140 K HN 0.641 nan 8.250 nan 0.000 0.480 141 E N -0.265 120.099 120.200 0.274 0.000 2.957 141 E HA -0.180 4.177 4.350 0.011 0.000 0.287 141 E C -0.590 176.172 176.600 0.270 0.000 0.976 141 E CA 0.577 57.137 56.400 0.266 0.000 0.907 141 E CB -0.987 28.873 29.700 0.267 0.000 1.456 141 E HN 0.502 nan 8.360 nan 0.000 0.421 142 L N -0.339 121.015 121.223 0.219 0.000 3.165 142 L HA 0.196 4.543 4.340 0.011 0.000 0.327 142 L C 1.361 178.324 176.870 0.155 0.000 1.294 142 L CA 0.727 55.601 54.840 0.055 0.000 0.838 142 L CB 0.570 42.517 42.059 -0.186 0.000 1.274 142 L HN 0.155 nan 8.230 nan 0.000 0.590 143 S N -2.658 113.151 115.700 0.182 0.000 2.399 143 S HA -0.182 4.294 4.470 0.011 0.000 0.231 143 S C 1.783 176.332 174.600 -0.085 0.000 1.022 143 S CA 1.524 59.754 58.200 0.050 0.000 0.983 143 S CB -0.740 62.474 63.200 0.022 0.000 0.803 143 S HN 0.644 nan 8.310 nan 0.000 0.480 144 T N -0.695 113.749 114.554 -0.183 0.000 2.668 144 T HA -0.139 4.218 4.350 0.011 0.000 0.262 144 T C 1.693 176.464 174.700 0.119 0.000 1.045 144 T CA 1.173 63.196 62.100 -0.128 0.000 1.152 144 T CB -1.186 67.511 68.868 -0.286 0.000 0.864 144 T HN 0.427 nan 8.240 nan 0.000 0.419 145 Y N 2.550 122.851 120.300 0.001 0.000 2.097 145 Y HA -0.153 4.404 4.550 0.011 0.000 0.282 145 Y C 2.706 178.618 175.900 0.021 0.000 1.152 145 Y CA 2.174 60.288 58.100 0.024 0.000 1.136 145 Y CB -0.956 37.534 38.460 0.049 0.000 0.975 145 Y HN 0.252 nan 8.280 nan 0.000 0.498 146 T N -0.233 114.453 114.554 0.219 0.000 2.652 146 T HA -0.240 4.117 4.350 0.011 0.000 0.267 146 T C 2.128 176.851 174.700 0.040 0.000 1.039 146 T CA 2.215 64.396 62.100 0.136 0.000 1.153 146 T CB -0.786 68.179 68.868 0.162 0.000 0.863 146 T HN 0.602 nan 8.240 nan 0.000 0.428 147 S N 2.003 117.740 115.700 0.061 0.000 2.402 147 S HA 0.047 4.523 4.470 0.011 0.000 0.229 147 S C 2.412 177.039 174.600 0.044 0.000 1.021 147 S CA 0.886 59.130 58.200 0.074 0.000 0.974 147 S CB -0.619 62.647 63.200 0.109 0.000 0.800 147 S HN 0.513 nan 8.310 nan 0.000 0.484 148 A N 2.656 125.473 122.820 -0.004 0.000 1.898 148 A HA -0.002 4.324 4.320 0.011 0.000 0.216 148 A C 2.370 179.861 177.584 -0.155 0.000 1.181 148 A CA 1.052 53.009 52.037 -0.133 0.000 0.620 148 A CB -0.510 18.335 19.000 -0.259 0.000 0.819 148 A HN 0.375 nan 8.150 nan 0.000 0.442 149 R N -0.224 120.150 120.500 -0.210 0.000 2.120 149 R HA -0.061 4.286 4.340 0.011 0.000 0.234 149 R C 2.356 178.648 176.300 -0.014 0.000 1.123 149 R CA 1.351 57.355 56.100 -0.160 0.000 0.975 149 R CB -1.161 29.004 30.300 -0.226 0.000 0.866 149 R HN 0.541 nan 8.270 nan 0.000 0.446 150 A N 0.480 123.311 122.820 0.019 0.000 1.902 150 A HA -0.055 4.271 4.320 0.011 0.000 0.217 150 A C 2.425 180.042 177.584 0.055 0.000 1.181 150 A CA 1.763 53.845 52.037 0.074 0.000 0.623 150 A CB -1.017 18.031 19.000 0.080 0.000 0.818 150 A HN 0.404 nan 8.150 nan 0.000 0.443 151 G N -0.437 108.374 108.800 0.018 0.000 2.440 151 G HA2 -0.025 3.942 3.960 0.011 0.000 0.218 151 G HA3 -0.025 3.942 3.960 0.011 0.000 0.218 151 G C 1.723 176.647 174.900 0.041 0.000 1.154 151 G CA 1.477 46.584 45.100 0.012 0.000 0.767 151 G HN 0.809 nan 8.290 nan 0.000 0.552 152 A N -0.178 122.660 122.820 0.031 0.000 1.930 152 A HA -0.038 4.289 4.320 0.011 0.000 0.217 152 A C 2.573 180.282 177.584 0.207 0.000 1.175 152 A CA 1.719 53.814 52.037 0.096 0.000 0.627 152 A CB -0.891 18.117 19.000 0.014 0.000 0.815 152 A HN 0.423 nan 8.150 nan 0.000 0.443 153 C N -1.216 118.162 119.300 0.131 0.000 2.432 153 C HA -0.071 4.396 4.460 0.011 0.000 0.277 153 C C 3.015 178.047 174.990 0.071 0.000 1.249 153 C CA 1.574 60.651 59.018 0.098 0.000 1.725 153 C CB -1.414 26.365 27.740 0.066 0.000 2.028 153 C HN 0.631 nan 8.230 nan 0.000 0.477 154 T N 1.055 115.654 114.554 0.074 0.000 2.867 154 T HA -0.098 4.259 4.350 0.011 0.000 0.268 154 T C 1.780 176.516 174.700 0.059 0.000 1.057 154 T CA 0.758 62.889 62.100 0.051 0.000 1.136 154 T CB -0.283 68.615 68.868 0.050 0.000 0.874 154 T HN 0.466 nan 8.240 nan 0.000 0.466 155 L N 0.689 121.984 121.223 0.119 0.000 2.046 155 L HA -0.125 4.221 4.340 0.011 0.000 0.208 155 L C 2.736 179.665 176.870 0.100 0.000 1.077 155 L CA 1.634 56.578 54.840 0.173 0.000 0.747 155 L CB -0.685 41.561 42.059 0.312 0.000 0.896 155 L HN 0.285 nan 8.230 nan 0.000 0.432 156 A N 0.033 122.878 122.820 0.041 0.000 1.841 156 A HA -0.284 4.043 4.320 0.011 0.000 0.214 156 A C 2.098 179.559 177.584 -0.205 0.000 1.195 156 A CA 1.866 53.742 52.037 -0.270 0.000 0.611 156 A CB -1.034 17.771 19.000 -0.326 0.000 0.835 156 A HN 0.609 nan 8.150 nan 0.000 0.443 157 N N 0.462 119.087 118.700 -0.125 0.000 2.094 157 N HA -0.198 4.549 4.740 0.011 0.000 0.191 157 N C 1.934 177.382 175.510 -0.104 0.000 1.023 157 N CA 1.757 54.734 53.050 -0.122 0.000 0.857 157 N CB -0.247 38.193 38.487 -0.079 0.000 1.013 157 N HN 0.379 nan 8.380 nan 0.000 0.426 158 A N 1.618 124.402 122.820 -0.060 0.000 1.877 158 A HA -0.080 4.246 4.320 0.011 0.000 0.216 158 A C 2.460 180.006 177.584 -0.063 0.000 1.186 158 A CA 0.970 52.983 52.037 -0.040 0.000 0.620 158 A CB -0.806 18.197 19.000 0.004 0.000 0.822 158 A HN 0.349 nan 8.150 nan 0.000 0.443 159 L N 0.654 121.826 121.223 -0.085 0.000 2.131 159 L HA -0.188 4.158 4.340 0.011 0.000 0.210 159 L C 2.963 179.744 176.870 -0.148 0.000 1.092 159 L CA 1.442 56.214 54.840 -0.114 0.000 0.759 159 L CB -0.500 41.467 42.059 -0.153 0.000 0.903 159 L HN 0.641 nan 8.230 nan 0.000 0.435 160 S N -0.492 115.094 115.700 -0.189 0.000 2.399 160 S HA -0.159 4.318 4.470 0.011 0.000 0.231 160 S C 1.966 176.474 174.600 -0.153 0.000 1.022 160 S CA 0.658 58.728 58.200 -0.216 0.000 0.983 160 S CB -0.181 62.858 63.200 -0.268 0.000 0.803 160 S HN 0.303 nan 8.310 nan 0.000 0.480 161 K N 1.962 122.293 120.400 -0.115 0.000 2.097 161 K HA -0.088 4.239 4.320 0.011 0.000 0.205 161 K C 2.306 178.871 176.600 -0.058 0.000 1.050 161 K CA 1.780 58.016 56.287 -0.085 0.000 0.938 161 K CB -0.462 32.000 32.500 -0.063 0.000 0.718 161 K HN 0.938 nan 8.250 nan 0.000 0.442 162 E N 0.445 120.620 120.200 -0.041 0.000 2.216 162 E HA 0.008 4.365 4.350 0.011 0.000 0.192 162 E C 1.931 178.570 176.600 0.065 0.000 0.973 162 E CA 0.210 56.615 56.400 0.009 0.000 0.851 162 E CB -0.256 29.452 29.700 0.013 0.000 0.804 162 E HN 0.102 nan 8.360 nan 0.000 0.477 163 L N 1.168 122.394 121.223 0.006 0.000 2.492 163 L HA 0.177 4.523 4.340 0.011 0.000 0.223 163 L C 2.420 179.305 176.870 0.025 0.000 1.132 163 L CA 0.535 55.400 54.840 0.043 0.000 0.850 163 L CB -0.189 41.824 42.059 -0.076 0.000 0.966 163 L HN 0.313 nan 8.230 nan 0.000 0.454 164 G N 0.007 108.776 108.800 -0.050 0.000 2.422 164 G HA2 -0.286 3.681 3.960 0.011 0.000 0.218 164 G HA3 -0.286 3.681 3.960 0.011 0.000 0.218 164 G C 1.411 176.263 174.900 -0.080 0.000 1.146 164 G CA 0.557 45.607 45.100 -0.084 0.000 0.769 164 G HN 0.455 nan 8.290 nan 0.000 0.547 165 E N -0.515 119.619 120.200 -0.110 0.000 2.265 165 E HA -0.127 4.229 4.350 0.011 0.000 0.196 165 E C 0.931 177.295 176.600 -0.394 0.000 0.996 165 E CA 0.601 56.840 56.400 -0.267 0.000 0.832 165 E CB -0.131 29.344 29.700 -0.376 0.000 0.756 165 E HN 0.640 nan 8.360 nan 0.000 0.491 166 Y N -0.036 120.220 120.300 -0.073 0.000 2.571 166 Y HA 0.198 4.753 4.550 0.008 0.000 0.275 166 Y C 0.398 176.247 175.900 -0.085 0.000 1.179 166 Y CA 0.070 58.127 58.100 -0.072 0.000 1.242 166 Y CB 0.139 38.553 38.460 -0.076 0.000 1.126 166 Y HN 0.017 nan 8.280 nan 0.000 0.524 167 N N 1.081 119.779 118.700 -0.003 0.000 2.735 167 N HA -0.225 4.522 4.740 0.011 0.000 0.248 167 N C -1.232 174.218 175.510 -0.099 0.000 1.083 167 N CA 0.460 53.484 53.050 -0.043 0.000 0.703 167 N CB -1.395 37.074 38.487 -0.030 0.000 1.005 167 N HN 0.445 nan 8.380 nan 0.000 0.550 168 I N 0.372 120.877 120.570 -0.108 0.000 2.405 168 I HA 0.359 4.536 4.170 0.011 0.000 0.280 168 I C -2.186 173.782 176.117 -0.248 0.000 1.027 168 I CA -1.916 59.267 61.300 -0.195 0.000 1.161 168 I CB 1.696 39.615 38.000 -0.135 0.000 1.300 168 I HN -0.055 nan 8.210 nan 0.000 0.463 169 P HA 0.204 nan 4.420 nan 0.000 0.275 169 P C -0.908 176.041 177.300 -0.585 0.000 1.227 169 P CA -0.197 62.642 63.100 -0.436 0.000 0.781 169 P CB 1.114 32.678 31.700 -0.227 0.000 0.906 170 V N 4.023 123.438 119.914 -0.831 0.000 2.531 170 V HA 0.521 4.648 4.120 0.011 0.000 0.301 170 V C -0.510 175.077 176.094 -0.844 0.000 1.034 170 V CA -0.305 61.588 62.300 -0.679 0.000 0.865 170 V CB 0.937 32.470 31.823 -0.484 0.000 0.995 170 V HN 0.382 nan 8.190 nan 0.000 0.424 171 F N 1.815 121.675 119.950 -0.150 0.000 2.620 171 F HA 0.907 5.439 4.527 0.009 0.000 0.320 171 F C 0.232 175.984 175.800 -0.080 0.000 1.069 171 F CA -0.992 56.984 58.000 -0.040 0.000 0.953 171 F CB 2.160 41.267 39.000 0.180 0.000 1.322 171 F HN 0.545 nan 8.300 nan 0.000 0.479 172 A N 2.138 125.086 122.820 0.213 0.000 2.353 172 A HA 0.766 5.092 4.320 0.011 0.000 0.299 172 A C -1.440 176.260 177.584 0.193 0.000 1.089 172 A CA -0.516 51.612 52.037 0.152 0.000 0.736 172 A CB 0.659 19.691 19.000 0.052 0.000 1.195 172 A HN 0.574 nan 8.150 nan 0.000 0.447 173 I N 3.000 123.671 120.570 0.168 0.000 2.328 173 I HA 0.341 4.517 4.170 0.011 0.000 0.287 173 I C 0.814 176.974 176.117 0.072 0.000 1.012 173 I CA -0.058 61.311 61.300 0.115 0.000 1.195 173 I CB 0.909 38.907 38.000 -0.004 0.000 1.350 173 I HN 0.737 nan 8.210 nan 0.000 0.464 174 G N 8.556 117.388 108.800 0.052 0.000 2.607 174 G HA2 0.597 4.563 3.960 0.011 0.000 0.332 174 G HA3 0.597 4.563 3.960 0.011 0.000 0.332 174 G C -2.809 172.220 174.900 0.216 0.000 1.046 174 G CA -0.950 44.235 45.100 0.141 0.000 1.099 174 G HN 0.299 nan 8.290 nan 0.000 0.451 175 P HA 0.389 nan 4.420 nan 0.000 0.280 175 P C -0.611 176.804 177.300 0.192 0.000 1.272 175 P CA -0.961 62.256 63.100 0.194 0.000 0.819 175 P CB 1.536 33.337 31.700 0.168 0.000 1.122 176 N N -0.697 118.045 118.700 0.071 0.000 2.710 176 N HA 0.171 4.918 4.740 0.011 0.000 0.257 176 N C -1.218 174.135 175.510 -0.261 0.000 1.140 176 N CA -0.416 52.542 53.050 -0.153 0.000 0.953 176 N CB 0.364 38.607 38.487 -0.408 0.000 1.664 176 N HN 0.426 nan 8.380 nan 0.000 0.497 177 Y N -0.888 118.979 120.300 -0.723 0.000 4.079 177 Y HA -0.269 4.288 4.550 0.011 0.000 0.223 177 Y C 0.103 175.655 175.900 -0.580 0.000 1.155 177 Y CA 0.223 57.593 58.100 -1.217 0.000 1.805 177 Y CB -1.167 36.909 38.460 -0.641 0.000 1.571 177 Y HN 0.448 nan 8.280 nan 0.000 0.654 178 L N 1.450 122.567 121.223 -0.177 0.000 2.278 178 L HA 0.283 4.630 4.340 0.011 0.000 0.287 178 L C 0.778 177.792 176.870 0.239 0.000 1.072 178 L CA -0.344 54.559 54.840 0.105 0.000 0.819 178 L CB 0.278 42.463 42.059 0.211 0.000 1.176 178 L HN 0.265 nan 8.230 nan 0.000 0.435 179 H N 3.174 122.311 119.070 0.112 0.000 3.094 179 H HA -0.004 4.558 4.556 0.011 0.000 0.320 179 H C 0.441 175.894 175.328 0.209 0.000 1.000 179 H CA 0.637 56.790 56.048 0.175 0.000 1.413 179 H CB 0.960 30.805 29.762 0.139 0.000 1.405 179 H HN 0.888 nan 8.280 nan 0.000 0.586 180 S N 2.604 118.343 115.700 0.065 0.000 2.578 180 S HA 0.116 4.593 4.470 0.011 0.000 0.231 180 S C 0.603 175.107 174.600 -0.159 0.000 0.994 180 S CA 0.034 58.240 58.200 0.010 0.000 0.956 180 S CB 0.520 63.826 63.200 0.178 0.000 0.870 180 S HN 0.931 nan 8.310 nan 0.000 0.494 181 E N 1.242 121.117 120.200 -0.541 0.000 3.221 181 E HA -0.276 4.080 4.350 0.011 0.000 0.410 181 E C -0.173 176.440 176.600 0.021 0.000 1.531 181 E CA 1.781 58.012 56.400 -0.281 0.000 1.285 181 E CB -1.501 28.067 29.700 -0.219 0.000 1.542 181 E HN 0.412 nan 8.360 nan 0.000 0.482 182 D N 0.342 120.764 120.400 0.036 0.000 2.323 182 D HA 0.045 4.692 4.640 0.011 0.000 0.209 182 D C 0.575 176.930 176.300 0.091 0.000 0.973 182 D CA 0.579 54.623 54.000 0.073 0.000 0.874 182 D CB 0.034 40.877 40.800 0.072 0.000 0.930 182 D HN 0.044 nan 8.370 nan 0.000 0.521 183 S N 1.562 117.326 115.700 0.107 0.000 2.528 183 S HA 0.119 4.595 4.470 0.011 0.000 0.277 183 S C -1.601 173.063 174.600 0.106 0.000 1.297 183 S CA -1.257 57.067 58.200 0.207 0.000 1.052 183 S CB 1.361 64.748 63.200 0.313 0.000 0.917 183 S HN -0.066 nan 8.310 nan 0.000 0.492 184 P HA -0.007 nan 4.420 nan 0.000 0.241 184 P C -0.390 176.648 177.300 -0.437 0.000 1.191 184 P CA 0.321 63.298 63.100 -0.204 0.000 0.771 184 P CB -0.136 31.377 31.700 -0.312 0.000 0.929 185 Y N 0.750 120.866 120.300 -0.307 0.000 2.576 185 Y HA 0.089 4.647 4.550 0.012 0.000 0.348 185 Y C 1.319 176.691 175.900 -0.879 0.000 1.212 185 Y CA 0.766 58.352 58.100 -0.856 0.000 1.683 185 Y CB -1.405 36.461 38.460 -0.990 0.000 1.484 185 Y HN -0.023 nan 8.280 nan 0.000 0.477 186 F N -1.187 118.654 119.950 -0.182 0.000 2.509 186 F HA -0.411 4.123 4.527 0.011 0.000 0.731 186 F C -0.167 175.213 175.800 -0.701 0.000 0.486 186 F CA 0.235 58.004 58.000 -0.385 0.000 0.852 186 F CB -1.289 37.608 39.000 -0.171 0.000 1.685 186 F HN 0.102 nan 8.300 nan 0.000 0.274 187 Y N 2.486 122.841 120.300 0.091 0.000 2.490 187 Y HA 0.381 4.937 4.550 0.011 0.000 0.346 187 Y C -2.481 173.576 175.900 0.262 0.000 1.023 187 Y CA -2.283 55.768 58.100 -0.082 0.000 1.142 187 Y CB 0.345 38.632 38.460 -0.290 0.000 1.126 187 Y HN -0.199 nan 8.280 nan 0.000 0.647 188 P HA 0.026 nan 4.420 nan 0.000 0.270 188 P C 0.761 178.368 177.300 0.511 0.000 1.223 188 P CA 0.194 63.520 63.100 0.377 0.000 0.785 188 P CB 1.713 33.547 31.700 0.224 0.000 0.923 189 T N -0.237 114.596 114.554 0.464 0.000 2.665 189 T HA -0.135 4.222 4.350 0.011 0.000 0.268 189 T C 0.648 175.486 174.700 0.230 0.000 1.035 189 T CA 1.568 63.922 62.100 0.423 0.000 1.151 189 T CB -0.342 68.745 68.868 0.365 0.000 0.862 189 T HN 0.505 nan 8.240 nan 0.000 0.438 190 E N 1.569 121.858 120.200 0.148 0.000 2.146 190 E HA 0.198 4.555 4.350 0.011 0.000 0.282 190 E C -1.787 174.781 176.600 -0.053 0.000 0.989 190 E CA -2.303 54.106 56.400 0.016 0.000 0.799 190 E CB 1.470 31.170 29.700 0.000 0.000 1.088 190 E HN 0.272 nan 8.360 nan 0.000 0.397 191 P HA 0.087 nan 4.420 nan 0.000 0.275 191 P C 0.612 177.678 177.300 -0.389 0.000 1.310 191 P CA -0.029 62.803 63.100 -0.447 0.000 0.904 191 P CB 0.184 31.392 31.700 -0.819 0.000 1.381 192 W N 2.000 123.282 121.300 -0.030 0.000 2.364 192 W HA -0.037 4.630 4.660 0.012 0.000 0.281 192 W C 1.953 178.540 176.519 0.114 0.000 1.219 192 W CA 0.970 58.401 57.345 0.144 0.000 1.220 192 W CB -0.534 29.110 29.460 0.308 0.000 1.127 192 W HN -0.009 nan 8.180 nan 0.000 0.556 193 K N -1.092 119.440 120.400 0.221 0.000 2.355 193 K HA 0.117 4.444 4.320 0.011 0.000 0.198 193 K C 1.572 178.214 176.600 0.069 0.000 1.039 193 K CA 1.227 57.582 56.287 0.113 0.000 1.075 193 K CB 0.375 32.886 32.500 0.018 0.000 0.870 193 K HN 0.144 nan 8.250 nan 0.000 0.540 194 T N -2.919 111.661 114.554 0.043 0.000 2.955 194 T HA 0.065 4.421 4.350 0.011 0.000 0.251 194 T C 0.473 175.172 174.700 -0.002 0.000 1.002 194 T CA -0.326 61.783 62.100 0.015 0.000 0.970 194 T CB -0.011 68.859 68.868 0.003 0.000 1.091 194 T HN -0.035 nan 8.240 nan 0.000 0.495 195 N N 2.049 120.733 118.700 -0.025 0.000 2.426 195 N HA 0.246 4.993 4.740 0.011 0.000 0.275 195 N C -2.157 173.393 175.510 0.067 0.000 1.019 195 N CA -1.962 51.088 53.050 -0.000 0.000 0.941 195 N CB 2.226 40.689 38.487 -0.040 0.000 1.123 195 N HN -0.139 nan 8.380 nan 0.000 0.486 196 P HA -0.164 nan 4.420 nan 0.000 0.215 196 P C 0.533 177.871 177.300 0.063 0.000 1.163 196 P CA 1.491 64.623 63.100 0.053 0.000 0.894 196 P CB 0.307 32.025 31.700 0.030 0.000 0.791 197 E N -1.885 118.336 120.200 0.036 0.000 2.130 197 E HA -0.218 4.139 4.350 0.011 0.000 0.196 197 E C 1.913 178.485 176.600 -0.048 0.000 0.998 197 E CA 1.434 57.816 56.400 -0.030 0.000 0.806 197 E CB -0.824 28.804 29.700 -0.120 0.000 0.738 197 E HN 0.499 nan 8.360 nan 0.000 0.459 198 H N -1.169 117.868 119.070 -0.055 0.000 2.372 198 H HA 0.026 4.588 4.556 0.011 0.000 0.301 198 H C 2.018 177.496 175.328 0.250 0.000 1.065 198 H CA 1.168 57.200 56.048 -0.026 0.000 1.364 198 H CB -0.230 29.265 29.762 -0.447 0.000 1.406 198 H HN -0.037 nan 8.280 nan 0.000 0.521 199 V N 0.894 120.979 119.914 0.285 0.000 2.332 199 V HA -0.308 3.819 4.120 0.011 0.000 0.248 199 V C 2.558 178.763 176.094 0.185 0.000 1.055 199 V CA 1.857 64.297 62.300 0.233 0.000 1.038 199 V CB -1.036 30.872 31.823 0.141 0.000 0.651 199 V HN 0.590 nan 8.190 nan 0.000 0.450 200 A N -0.566 122.342 122.820 0.148 0.000 1.930 200 A HA -0.280 4.047 4.320 0.011 0.000 0.217 200 A C 2.105 179.766 177.584 0.128 0.000 1.175 200 A CA 2.148 54.248 52.037 0.106 0.000 0.627 200 A CB -0.821 18.225 19.000 0.077 0.000 0.815 200 A HN 0.758 nan 8.150 nan 0.000 0.443 201 H N -0.091 119.048 119.070 0.116 0.000 2.319 201 H HA -0.096 4.466 4.556 0.011 0.000 0.299 201 H C 1.765 177.174 175.328 0.134 0.000 1.092 201 H CA 2.155 58.293 56.048 0.149 0.000 1.302 201 H CB -0.288 29.614 29.762 0.234 0.000 1.373 201 H HN 0.117 nan 8.280 nan 0.000 0.497 202 V N 0.467 120.439 119.914 0.097 0.000 2.407 202 V HA -0.207 3.920 4.120 0.011 0.000 0.248 202 V C 2.457 178.450 176.094 -0.169 0.000 1.055 202 V CA 2.103 64.324 62.300 -0.131 0.000 1.049 202 V CB -0.519 31.371 31.823 0.112 0.000 0.662 202 V HN 0.295 nan 8.190 nan 0.000 0.455 203 K N 0.489 120.862 120.400 -0.046 0.000 2.097 203 K HA -0.192 4.134 4.320 0.011 0.000 0.206 203 K C 2.191 178.750 176.600 -0.069 0.000 1.049 203 K CA 1.607 57.871 56.287 -0.038 0.000 0.933 203 K CB -0.247 32.256 32.500 0.006 0.000 0.717 203 K HN 0.437 nan 8.250 nan 0.000 0.442 204 K N -0.009 120.338 120.400 -0.087 0.000 2.031 204 K HA -0.074 4.253 4.320 0.011 0.000 0.205 204 K C 1.674 178.208 176.600 -0.110 0.000 1.049 204 K CA 1.466 57.707 56.287 -0.077 0.000 0.939 204 K CB 0.129 32.604 32.500 -0.041 0.000 0.717 204 K HN 0.123 nan 8.250 nan 0.000 0.438 205 V N -0.464 119.318 119.914 -0.219 0.000 3.306 205 V HA 0.044 4.170 4.120 0.011 0.000 0.264 205 V C 0.831 176.875 176.094 -0.083 0.000 1.149 205 V CA 0.632 62.849 62.300 -0.139 0.000 1.143 205 V CB -0.701 31.048 31.823 -0.122 0.000 0.767 205 V HN 0.363 nan 8.190 nan 0.000 0.476 206 T N -3.133 111.323 114.554 -0.164 0.000 2.895 206 T HA 0.797 5.153 4.350 0.011 0.000 0.283 206 T C 1.064 175.736 174.700 -0.046 0.000 1.014 206 T CA 0.002 62.054 62.100 -0.079 0.000 1.037 206 T CB 1.933 70.716 68.868 -0.141 0.000 1.006 206 T HN 0.387 nan 8.240 nan 0.000 0.468 207 A N 1.912 124.724 122.820 -0.015 0.000 1.898 207 A HA 0.137 4.464 4.320 0.011 0.000 0.216 207 A C 2.121 179.695 177.584 -0.017 0.000 1.181 207 A CA 0.921 52.947 52.037 -0.018 0.000 0.620 207 A CB -0.900 18.095 19.000 -0.010 0.000 0.819 207 A HN 0.851 nan 8.150 nan 0.000 0.442 208 L N -0.621 120.595 121.223 -0.012 0.000 2.610 208 L HA -0.050 4.296 4.340 0.011 0.000 0.232 208 L C 0.179 177.040 176.870 -0.016 0.000 1.149 208 L CA 0.280 55.114 54.840 -0.009 0.000 0.872 208 L CB -0.519 41.539 42.059 -0.001 0.000 0.992 208 L HN 0.518 nan 8.230 nan 0.000 0.447 209 Q N 1.001 120.783 119.800 -0.032 0.000 2.452 209 Q HA -0.223 4.123 4.340 0.011 0.000 0.318 209 Q C -0.189 175.798 176.000 -0.021 0.000 1.386 209 Q CA 0.603 56.385 55.803 -0.036 0.000 0.872 209 Q CB -1.556 27.169 28.738 -0.021 0.000 1.151 209 Q HN 0.730 nan 8.270 nan 0.000 0.417 210 R N -2.053 118.430 120.500 -0.028 0.000 2.774 210 R HA 0.613 4.959 4.340 0.011 0.000 0.279 210 R C -1.385 174.911 176.300 -0.006 0.000 1.022 210 R CA -1.204 54.894 56.100 -0.003 0.000 0.855 210 R CB 0.658 30.961 30.300 0.005 0.000 1.279 210 R HN 0.031 nan 8.270 nan 0.000 0.485 211 L N 0.981 122.216 121.223 0.019 0.000 2.453 211 L HA 0.457 4.803 4.340 0.011 0.000 0.261 211 L C 1.031 177.925 176.870 0.040 0.000 1.179 211 L CA -0.097 54.759 54.840 0.026 0.000 0.813 211 L CB 0.903 42.993 42.059 0.052 0.000 1.110 211 L HN 0.889 nan 8.230 nan 0.000 0.466 212 G N 0.027 108.858 108.800 0.052 0.000 2.476 212 G HA2 0.443 4.409 3.960 0.011 0.000 0.269 212 G HA3 0.443 4.409 3.960 0.011 0.000 0.269 212 G C -0.196 174.770 174.900 0.109 0.000 1.195 212 G CA -0.268 44.870 45.100 0.063 0.000 0.843 212 G HN 0.614 nan 8.290 nan 0.000 0.545 213 T N -0.858 113.751 114.554 0.092 0.000 2.929 213 T HA 0.300 4.656 4.350 0.011 0.000 0.284 213 T C 1.032 175.784 174.700 0.088 0.000 1.014 213 T CA -0.679 61.496 62.100 0.125 0.000 1.051 213 T CB 1.943 70.868 68.868 0.096 0.000 1.028 213 T HN 0.359 nan 8.240 nan 0.000 0.485 214 Q N 1.241 121.095 119.800 0.091 0.000 2.135 214 Q HA -0.123 4.223 4.340 0.011 0.000 0.204 214 Q C 2.838 178.849 176.000 0.018 0.000 0.981 214 Q CA 2.394 58.220 55.803 0.039 0.000 0.856 214 Q CB -0.914 27.837 28.738 0.022 0.000 0.902 214 Q HN 0.965 nan 8.270 nan 0.000 0.425 215 K N 1.480 121.898 120.400 0.030 0.000 2.063 215 K HA -0.218 4.108 4.320 0.011 0.000 0.208 215 K C 1.796 178.391 176.600 -0.007 0.000 1.048 215 K CA 1.789 58.083 56.287 0.012 0.000 0.928 215 K CB -0.761 31.752 32.500 0.021 0.000 0.713 215 K HN 0.456 nan 8.250 nan 0.000 0.442 216 E N 0.115 120.313 120.200 -0.004 0.000 2.051 216 E HA -0.107 4.250 4.350 0.011 0.000 0.192 216 E C 2.113 178.682 176.600 -0.052 0.000 0.991 216 E CA 1.029 57.413 56.400 -0.027 0.000 0.799 216 E CB -0.121 29.572 29.700 -0.012 0.000 0.748 216 E HN 0.366 nan 8.360 nan 0.000 0.449 217 L N 0.832 122.028 121.223 -0.044 0.000 2.046 217 L HA -0.097 4.250 4.340 0.011 0.000 0.208 217 L C 2.184 179.003 176.870 -0.085 0.000 1.077 217 L CA 2.187 56.981 54.840 -0.077 0.000 0.747 217 L CB -1.252 40.764 42.059 -0.073 0.000 0.896 217 L HN 0.183 nan 8.230 nan 0.000 0.432 218 G N -0.494 108.272 108.800 -0.056 0.000 2.418 218 G HA2 -0.247 3.720 3.960 0.011 0.000 0.217 218 G HA3 -0.247 3.720 3.960 0.011 0.000 0.217 218 G C 1.400 176.271 174.900 -0.048 0.000 1.158 218 G CA 0.367 45.438 45.100 -0.047 0.000 0.771 218 G HN 0.416 nan 8.290 nan 0.000 0.545 219 E N 0.000 120.170 120.200 -0.050 0.000 2.077 219 E HA -0.090 4.266 4.350 0.011 0.000 0.193 219 E C 2.489 179.055 176.600 -0.056 0.000 0.989 219 E CA 0.654 57.026 56.400 -0.047 0.000 0.800 219 E CB -0.344 29.319 29.700 -0.062 0.000 0.746 219 E HN 0.398 nan 8.360 nan 0.000 0.452 220 L N 0.766 121.920 121.223 -0.115 0.000 2.056 220 L HA -0.125 4.222 4.340 0.011 0.000 0.207 220 L C 2.306 179.066 176.870 -0.183 0.000 1.078 220 L CA 1.268 55.999 54.840 -0.182 0.000 0.749 220 L CB -0.554 41.325 42.059 -0.301 0.000 0.901 220 L HN -0.123 nan 8.230 nan 0.000 0.433 221 V N 0.209 120.024 119.914 -0.165 0.000 2.295 221 V HA -0.303 3.823 4.120 0.011 0.000 0.246 221 V C 2.810 178.828 176.094 -0.125 0.000 1.049 221 V CA 1.747 63.953 62.300 -0.158 0.000 1.024 221 V CB -1.347 30.411 31.823 -0.109 0.000 0.648 221 V HN 0.616 nan 8.190 nan 0.000 0.447 222 A N -0.652 122.135 122.820 -0.056 0.000 1.930 222 A HA -0.222 4.105 4.320 0.011 0.000 0.217 222 A C 2.100 179.673 177.584 -0.018 0.000 1.175 222 A CA 1.916 53.948 52.037 -0.009 0.000 0.627 222 A CB -0.681 18.338 19.000 0.031 0.000 0.815 222 A HN 0.536 nan 8.150 nan 0.000 0.443 223 F N 0.712 120.568 119.950 -0.156 0.000 2.102 223 F HA -0.134 4.401 4.527 0.013 0.000 0.298 223 F C 1.852 177.521 175.800 -0.217 0.000 1.105 223 F CA 1.754 59.657 58.000 -0.162 0.000 1.239 223 F CB -0.380 38.515 39.000 -0.175 0.000 0.991 223 F HN 0.134 nan 8.300 nan 0.000 0.474 224 L N -0.133 120.824 121.223 -0.443 0.000 2.141 224 L HA -0.127 4.219 4.340 0.011 0.000 0.209 224 L C 2.642 179.179 176.870 -0.556 0.000 1.094 224 L CA 1.057 55.500 54.840 -0.661 0.000 0.763 224 L CB -1.055 40.499 42.059 -0.840 0.000 0.908 224 L HN 0.264 nan 8.230 nan 0.000 0.437 225 A N -0.330 122.226 122.820 -0.439 0.000 2.119 225 A HA -0.101 4.226 4.320 0.011 0.000 0.216 225 A C 2.394 179.669 177.584 -0.515 0.000 1.152 225 A CA 1.191 52.922 52.037 -0.510 0.000 0.708 225 A CB -0.373 18.446 19.000 -0.301 0.000 0.805 225 A HN 0.479 nan 8.150 nan 0.000 0.460 226 S N -1.580 113.920 115.700 -0.334 0.000 2.522 226 S HA 0.309 4.786 4.470 0.011 0.000 0.227 226 S C 1.498 175.987 174.600 -0.185 0.000 0.986 226 S CA 1.067 59.164 58.200 -0.171 0.000 0.929 226 S CB -0.484 62.646 63.200 -0.115 0.000 0.769 226 S HN 1.837 nan 8.310 nan 0.000 0.529 227 G N 0.560 109.182 108.800 -0.297 0.000 2.148 227 G HA2 -0.291 3.676 3.960 0.011 0.000 0.254 227 G HA3 -0.291 3.676 3.960 0.011 0.000 0.254 227 G C 0.815 175.670 174.900 -0.075 0.000 0.981 227 G CA 0.463 45.545 45.100 -0.030 0.000 0.670 227 G HN 0.567 nan 8.290 nan 0.000 0.528 228 S N -1.613 113.939 115.700 -0.247 0.000 2.461 228 S HA 0.154 4.631 4.470 0.011 0.000 0.228 228 S C 1.167 175.644 174.600 -0.206 0.000 1.005 228 S CA 1.098 59.162 58.200 -0.226 0.000 0.942 228 S CB 0.256 63.275 63.200 -0.302 0.000 0.776 228 S HN 1.151 nan 8.310 nan 0.000 0.514 229 C N 2.059 121.190 119.300 -0.282 0.000 3.319 229 C HA 0.314 4.781 4.460 0.011 0.000 0.200 229 C C 0.518 175.582 174.990 0.124 0.000 1.332 229 C CA -0.905 58.077 59.018 -0.060 0.000 1.170 229 C CB -1.046 26.658 27.740 -0.059 0.000 1.855 229 C HN 0.291 nan 8.230 nan 0.000 0.593 230 D N 0.131 120.651 120.400 0.200 0.000 2.218 230 D HA -0.123 4.524 4.640 0.011 0.000 0.204 230 D C 1.267 177.750 176.300 0.305 0.000 0.976 230 D CA 1.253 55.441 54.000 0.313 0.000 0.853 230 D CB -0.114 40.822 40.800 0.226 0.000 0.939 230 D HN 0.786 nan 8.370 nan 0.000 0.481 231 Y N 0.505 120.878 120.300 0.122 0.000 2.716 231 Y HA -0.044 4.512 4.550 0.010 0.000 0.302 231 Y C 1.726 177.698 175.900 0.121 0.000 1.160 231 Y CA 0.239 58.392 58.100 0.089 0.000 1.362 231 Y CB 0.026 38.526 38.460 0.067 0.000 0.988 231 Y HN -0.033 nan 8.280 nan 0.000 0.546 232 L N -0.510 120.887 121.223 0.290 0.000 2.611 232 L HA 0.015 4.361 4.340 0.011 0.000 0.229 232 L C 1.169 178.181 176.870 0.238 0.000 1.137 232 L CA -0.099 54.917 54.840 0.293 0.000 0.901 232 L CB -0.250 42.090 42.059 0.469 0.000 1.098 232 L HN -0.036 nan 8.230 nan 0.000 0.456 233 T N -0.324 114.227 114.554 -0.005 0.000 2.923 233 T HA 0.183 4.539 4.350 0.011 0.000 0.304 233 T C 1.282 175.795 174.700 -0.313 0.000 1.044 233 T CA 1.374 63.221 62.100 -0.422 0.000 1.141 233 T CB 0.513 69.139 68.868 -0.404 0.000 1.023 233 T HN 0.677 nan 8.240 nan 0.000 0.533 234 G N 3.196 111.775 108.800 -0.368 0.000 2.213 234 G HA2 -0.236 3.730 3.960 0.011 0.000 0.236 234 G HA3 -0.236 3.730 3.960 0.011 0.000 0.236 234 G C 0.091 174.872 174.900 -0.200 0.000 0.991 234 G CA 0.392 45.343 45.100 -0.249 0.000 0.629 234 G HN 0.974 nan 8.290 nan 0.000 0.517 235 Q N 0.707 120.401 119.800 -0.175 0.000 2.364 235 Q HA 0.516 4.863 4.340 0.011 0.000 0.267 235 Q C -0.001 175.763 176.000 -0.393 0.000 0.999 235 Q CA 0.124 55.724 55.803 -0.339 0.000 0.886 235 Q CB 1.182 29.564 28.738 -0.593 0.000 1.243 235 Q HN 0.434 nan 8.270 nan 0.000 0.415 236 V N 6.023 125.632 119.914 -0.509 0.000 2.334 236 V HA 0.365 4.492 4.120 0.011 0.000 0.281 236 V C -0.807 174.795 176.094 -0.820 0.000 1.016 236 V CA -0.516 61.457 62.300 -0.545 0.000 0.832 236 V CB 0.411 31.891 31.823 -0.571 0.000 0.999 236 V HN 0.659 nan 8.190 nan 0.000 0.439 237 F N 3.324 123.009 119.950 -0.442 0.000 2.404 237 F HA 0.404 4.937 4.527 0.011 0.000 0.345 237 F C 0.090 175.651 175.800 -0.399 0.000 1.110 237 F CA -0.390 57.403 58.000 -0.344 0.000 1.130 237 F CB 1.042 39.955 39.000 -0.146 0.000 1.129 237 F HN 0.479 nan 8.300 nan 0.000 0.500 238 W N 5.910 127.291 121.300 0.136 0.000 2.253 238 W HA 0.381 5.048 4.660 0.013 0.000 0.348 238 W C -0.264 176.284 176.519 0.049 0.000 0.920 238 W CA -0.467 56.896 57.345 0.030 0.000 1.518 238 W CB 0.500 29.869 29.460 -0.151 0.000 1.446 238 W HN 0.273 nan 8.180 nan 0.000 0.361 239 L N 3.696 125.062 121.223 0.239 0.000 2.480 239 L HA 0.283 4.630 4.340 0.011 0.000 0.243 239 L C 0.750 177.705 176.870 0.142 0.000 1.315 239 L CA 0.217 55.144 54.840 0.144 0.000 1.231 239 L CB -0.166 41.936 42.059 0.073 0.000 1.444 239 L HN 0.568 nan 8.230 nan 0.000 0.409 240 A N 1.205 124.121 122.820 0.161 0.000 2.605 240 A HA 0.426 4.753 4.320 0.011 0.000 0.292 240 A C 1.267 178.940 177.584 0.149 0.000 1.055 240 A CA 0.279 52.409 52.037 0.154 0.000 0.969 240 A CB 0.219 19.344 19.000 0.208 0.000 1.236 240 A HN 0.700 nan 8.150 nan 0.000 0.534 241 G N -0.682 108.177 108.800 0.099 0.000 2.321 241 G HA2 0.099 4.066 3.960 0.011 0.000 0.287 241 G HA3 0.099 4.066 3.960 0.011 0.000 0.287 241 G C 1.553 176.490 174.900 0.061 0.000 1.018 241 G CA 1.171 46.310 45.100 0.064 0.000 0.855 241 G HN 2.220 nan 8.290 nan 0.000 0.507 242 G N -1.844 106.997 108.800 0.068 0.000 2.175 242 G HA2 -0.037 3.930 3.960 0.011 0.000 0.244 242 G HA3 -0.037 3.930 3.960 0.011 0.000 0.244 242 G C 0.494 175.417 174.900 0.040 0.000 0.982 242 G CA 0.355 45.472 45.100 0.027 0.000 0.641 242 G HN 2.049 nan 8.290 nan 0.000 0.527 243 F N 3.726 123.644 119.950 -0.053 0.000 2.553 243 F HA 0.569 5.102 4.527 0.011 0.000 0.356 243 F C -1.475 174.291 175.800 -0.057 0.000 1.142 243 F CA -1.457 56.527 58.000 -0.028 0.000 1.322 243 F CB 0.682 39.719 39.000 0.061 0.000 1.126 243 F HN 0.086 nan 8.300 nan 0.000 0.599 244 P HA 0.240 nan 4.420 nan 0.000 0.296 244 P C -1.241 175.869 177.300 -0.317 0.000 1.301 244 P CA -0.666 61.879 63.100 -0.925 0.000 0.862 244 P CB 1.639 32.596 31.700 -1.238 0.000 1.046 245 M N 2.988 122.486 119.600 -0.171 0.000 2.146 245 M HA 0.280 4.767 4.480 0.011 0.000 0.357 245 M C 0.008 176.265 176.300 -0.072 0.000 1.261 245 M CA -0.629 54.616 55.300 -0.091 0.000 1.106 245 M CB -0.048 32.519 32.600 -0.055 0.000 1.612 245 M HN 0.243 nan 8.290 nan 0.000 0.470 246 I N 2.022 122.555 120.570 -0.062 0.000 2.365 246 I HA 0.140 4.316 4.170 0.011 0.000 0.291 246 I C 0.663 176.776 176.117 -0.006 0.000 1.004 246 I CA -0.491 60.788 61.300 -0.034 0.000 1.311 246 I CB 0.659 38.633 38.000 -0.043 0.000 1.401 246 I HN 0.573 nan 8.210 nan 0.000 0.491 247 E N 6.125 126.340 120.200 0.025 0.000 2.558 247 E HA 0.017 4.373 4.350 0.011 0.000 0.255 247 E C -0.297 176.338 176.600 0.059 0.000 0.968 247 E CA 0.336 56.764 56.400 0.047 0.000 0.939 247 E CB 0.494 30.235 29.700 0.069 0.000 0.921 247 E HN 0.380 nan 8.360 nan 0.000 0.477 248 R N 3.238 123.770 120.500 0.054 0.000 2.608 248 R HA 0.263 4.610 4.340 0.011 0.000 0.255 248 R C -0.236 176.190 176.300 0.209 0.000 1.086 248 R CA -0.915 55.221 56.100 0.059 0.000 1.125 248 R CB 0.346 30.634 30.300 -0.020 0.000 1.193 248 R HN 0.548 nan 8.270 nan 0.000 0.553 249 W N 1.173 122.473 121.300 0.000 0.000 2.226 249 W HA 0.073 4.739 4.660 0.011 0.000 0.352 249 W C -1.811 174.709 176.519 0.002 0.000 1.277 249 W CA -1.536 55.809 57.345 0.001 0.000 1.305 249 W CB -1.066 28.394 29.460 0.000 0.000 1.193 249 W HN 0.325 nan 8.180 nan 0.000 0.596 250 P HA 0.183 nan 4.420 nan 0.000 0.266 250 P C 0.804 178.172 177.300 0.114 0.000 1.195 250 P CA 2.079 65.243 63.100 0.107 0.000 0.768 250 P CB 0.467 32.191 31.700 0.041 0.000 0.838 251 G N 1.835 110.684 108.800 0.081 0.000 2.299 251 G HA2 -0.260 3.707 3.960 0.011 0.000 0.237 251 G HA3 -0.260 3.707 3.960 0.011 0.000 0.237 251 G C 0.212 175.153 174.900 0.067 0.000 1.027 251 G CA -0.205 44.936 45.100 0.069 0.000 0.619 251 G HN 0.473 nan 8.290 nan 0.000 0.513 252 M N 3.124 122.775 119.600 0.084 0.000 2.228 252 M HA 0.347 4.833 4.480 0.011 0.000 0.351 252 M C -0.842 175.480 176.300 0.036 0.000 1.233 252 M CA -1.185 54.148 55.300 0.055 0.000 1.129 252 M CB 0.159 32.788 32.600 0.049 0.000 1.604 252 M HN 0.245 nan 8.290 nan 0.000 0.457 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.109 63.100 0.015 0.000 0.800 253 P CB 0.000 31.705 31.700 0.009 0.000 0.726