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 3o1m_1_A DATA FIRST_RESID 14 DATA SEQUENCE PLAAGAVILR RFAFNAAEQL IRDINDVASQ SPFRQMVTPG GYTMSVAMTN DATA SEQUENCE CGHLGWTTHR QGYLYSPIDP QTNKPWPAMP QSFHNLCQRA ATAAGYPDFQ DATA SEQUENCE PDACLINRYA PGAKLCLHQD KDEPDLRAPI VSVSLGLPAI FQFGGLKRND DATA SEQUENCE PLKRLLLEHG DVVVWGGESR LFYHGIQPLK AGFHPLTIDC RYNLTFRQAG DATA SEQUENCE K 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.316 177.300 0.027 0.000 1.155 14 P CA 0.000 63.110 63.100 0.016 0.000 0.800 14 P CB 0.000 31.713 31.700 0.022 0.000 0.726 15 L N 0.598 121.825 121.223 0.007 0.000 2.046 15 L HA 0.404 4.769 4.340 0.042 0.000 0.208 15 L C 0.655 177.587 176.870 0.104 0.000 1.077 15 L CA 2.788 57.629 54.840 0.001 0.000 0.747 15 L CB -0.765 41.214 42.059 -0.134 0.000 0.896 15 L HN 0.883 nan 8.230 nan 0.000 0.432 16 A N -2.464 120.429 122.820 0.123 0.000 2.515 16 A HA 0.694 5.039 4.320 0.042 0.000 0.292 16 A C -0.849 176.812 177.584 0.129 0.000 1.065 16 A CA -0.407 51.759 52.037 0.215 0.000 0.641 16 A CB -0.364 18.907 19.000 0.453 0.000 1.306 16 A HN 0.439 nan 8.150 nan 0.000 0.441 17 A N -0.260 122.633 122.820 0.122 0.000 2.537 17 A HA 0.506 4.851 4.320 0.042 0.000 0.260 17 A C 1.654 179.257 177.584 0.032 0.000 1.082 17 A CA 1.299 53.372 52.037 0.061 0.000 0.765 17 A CB -1.195 17.843 19.000 0.063 0.000 1.019 17 A HN 2.858 nan 8.150 nan 0.000 0.507 18 G N 0.887 109.712 108.800 0.042 0.000 2.179 18 G HA2 0.176 4.161 3.960 0.042 0.000 0.260 18 G HA3 0.176 4.161 3.960 0.042 0.000 0.260 18 G C 0.367 175.369 174.900 0.170 0.000 0.977 18 G CA 0.506 45.665 45.100 0.100 0.000 0.641 18 G HN 2.277 nan 8.290 nan 0.000 0.533 19 A N -1.170 121.713 122.820 0.105 0.000 2.386 19 A HA 0.997 5.342 4.320 0.042 0.000 0.311 19 A C -0.478 177.113 177.584 0.012 0.000 1.068 19 A CA -0.049 52.038 52.037 0.084 0.000 0.743 19 A CB 2.681 21.709 19.000 0.048 0.000 1.258 19 A HN 1.755 nan 8.150 nan 0.000 0.429 20 V N 2.709 122.612 119.914 -0.018 0.000 3.120 20 V HA 0.615 4.760 4.120 0.042 0.000 0.303 20 V C -1.570 174.477 176.094 -0.078 0.000 1.238 20 V CA -0.647 61.626 62.300 -0.044 0.000 1.008 20 V CB 2.023 33.827 31.823 -0.031 0.000 1.064 20 V HN 0.805 nan 8.190 nan 0.000 0.434 21 I N 5.811 126.336 120.570 -0.075 0.000 2.377 21 I HA 0.449 4.644 4.170 0.042 0.000 0.293 21 I C -0.720 175.366 176.117 -0.052 0.000 0.987 21 I CA -0.565 60.687 61.300 -0.080 0.000 1.185 21 I CB 1.671 39.627 38.000 -0.072 0.000 1.341 21 I HN 0.391 nan 8.210 nan 0.000 0.455 22 L N 6.984 128.172 121.223 -0.058 0.000 2.297 22 L HA 0.458 4.823 4.340 0.042 0.000 0.277 22 L C 0.164 177.077 176.870 0.072 0.000 1.040 22 L CA -0.516 54.326 54.840 0.004 0.000 0.867 22 L CB 0.256 42.254 42.059 -0.102 0.000 1.244 22 L HN 0.501 nan 8.230 nan 0.000 0.433 23 R N 3.870 124.406 120.500 0.061 0.000 2.442 23 R HA 0.226 4.591 4.340 0.042 0.000 0.291 23 R C 0.272 176.622 176.300 0.083 0.000 1.069 23 R CA -0.554 55.578 56.100 0.053 0.000 1.022 23 R CB 0.450 30.765 30.300 0.025 0.000 0.976 23 R HN 0.453 nan 8.270 nan 0.000 0.443 24 R N 1.453 122.008 120.500 0.091 0.000 3.946 24 R HA -0.265 4.100 4.340 0.042 0.000 0.329 24 R C 0.763 177.151 176.300 0.146 0.000 1.209 24 R CA 0.909 57.079 56.100 0.116 0.000 0.909 24 R CB -2.529 27.778 30.300 0.012 0.000 1.355 24 R HN 0.725 nan 8.270 nan 0.000 0.539 25 F N 0.836 120.793 119.950 0.012 0.000 2.161 25 F HA -0.160 4.393 4.527 0.044 0.000 0.300 25 F C 2.098 177.908 175.800 0.017 0.000 1.089 25 F CA 2.269 60.273 58.000 0.006 0.000 1.282 25 F CB 0.055 39.043 39.000 -0.020 0.000 1.010 25 F HN 0.223 nan 8.300 nan 0.000 0.485 26 A N -1.352 121.578 122.820 0.183 0.000 2.379 26 A HA 0.084 4.429 4.320 0.042 0.000 0.236 26 A C 1.565 179.144 177.584 -0.009 0.000 1.272 26 A CA -0.310 51.768 52.037 0.068 0.000 0.886 26 A CB -1.394 17.637 19.000 0.051 0.000 0.962 26 A HN 0.498 nan 8.150 nan 0.000 0.504 27 F N 1.414 121.304 119.950 -0.100 0.000 2.095 27 F HA -0.249 4.302 4.527 0.042 0.000 0.298 27 F C 1.905 177.694 175.800 -0.018 0.000 1.104 27 F CA 2.449 60.404 58.000 -0.074 0.000 1.232 27 F CB -0.259 38.737 39.000 -0.007 0.000 0.987 27 F HN 0.392 nan 8.300 nan 0.000 0.475 28 N N -0.339 118.457 118.700 0.159 0.000 2.244 28 N HA -0.101 4.665 4.740 0.042 0.000 0.183 28 N C 1.645 177.147 175.510 -0.012 0.000 1.016 28 N CA 0.716 53.814 53.050 0.081 0.000 0.866 28 N CB -0.263 38.263 38.487 0.064 0.000 0.980 28 N HN 0.342 nan 8.380 nan 0.000 0.430 29 A N 0.690 123.492 122.820 -0.029 0.000 2.218 29 A HA 0.336 4.681 4.320 0.042 0.000 0.209 29 A C 2.168 179.737 177.584 -0.025 0.000 1.168 29 A CA 0.592 52.620 52.037 -0.016 0.000 0.804 29 A CB -0.242 18.759 19.000 0.000 0.000 0.834 29 A HN 0.288 nan 8.150 nan 0.000 0.482 30 A N 0.706 123.476 122.820 -0.084 0.000 1.892 30 A HA -0.233 4.112 4.320 0.042 0.000 0.218 30 A C 1.889 179.479 177.584 0.010 0.000 1.188 30 A CA 1.764 53.754 52.037 -0.078 0.000 0.631 30 A CB -0.533 18.370 19.000 -0.161 0.000 0.822 30 A HN 0.618 nan 8.150 nan 0.000 0.447 31 E N -1.183 119.020 120.200 0.005 0.000 2.058 31 E HA -0.277 4.098 4.350 0.042 0.000 0.194 31 E C 2.277 178.903 176.600 0.043 0.000 0.997 31 E CA 1.488 57.905 56.400 0.028 0.000 0.801 31 E CB -0.172 29.536 29.700 0.013 0.000 0.746 31 E HN 0.688 nan 8.360 nan 0.000 0.450 32 Q N 1.139 120.965 119.800 0.044 0.000 2.084 32 Q HA -0.113 4.252 4.340 0.042 0.000 0.202 32 Q C 2.086 178.154 176.000 0.114 0.000 0.978 32 Q CA 1.216 57.059 55.803 0.066 0.000 0.844 32 Q CB -0.237 28.539 28.738 0.063 0.000 0.898 32 Q HN 0.277 nan 8.270 nan 0.000 0.426 33 L N -0.408 120.888 121.223 0.122 0.000 2.079 33 L HA -0.185 4.181 4.340 0.042 0.000 0.210 33 L C 2.308 179.284 176.870 0.177 0.000 1.081 33 L CA 1.141 56.099 54.840 0.197 0.000 0.752 33 L CB -0.438 41.641 42.059 0.033 0.000 0.896 33 L HN 0.289 nan 8.230 nan 0.000 0.433 34 I N -0.855 119.761 120.570 0.077 0.000 2.353 34 I HA -0.227 3.969 4.170 0.042 0.000 0.248 34 I C 2.741 178.881 176.117 0.037 0.000 1.119 34 I CA 0.920 62.234 61.300 0.023 0.000 1.417 34 I CB -0.248 37.779 38.000 0.046 0.000 1.078 34 I HN 0.164 nan 8.210 nan 0.000 0.421 35 R N 0.655 121.190 120.500 0.058 0.000 2.091 35 R HA -0.191 4.174 4.340 0.042 0.000 0.238 35 R C 1.740 178.063 176.300 0.037 0.000 1.136 35 R CA 1.680 57.807 56.100 0.046 0.000 0.959 35 R CB -0.350 29.975 30.300 0.041 0.000 0.856 35 R HN 0.373 nan 8.270 nan 0.000 0.437 36 D N 0.326 120.766 120.400 0.067 0.000 2.183 36 D HA -0.053 4.612 4.640 0.042 0.000 0.203 36 D C 1.888 178.181 176.300 -0.011 0.000 0.969 36 D CA 0.772 54.767 54.000 -0.008 0.000 0.842 36 D CB -0.026 40.740 40.800 -0.056 0.000 0.957 36 D HN 0.220 nan 8.370 nan 0.000 0.484 37 I N 1.297 121.948 120.570 0.135 0.000 2.179 37 I HA -0.271 3.924 4.170 0.042 0.000 0.242 37 I C 1.956 178.079 176.117 0.011 0.000 1.088 37 I CA 0.816 62.170 61.300 0.091 0.000 1.357 37 I CB -0.167 37.782 38.000 -0.085 0.000 1.051 37 I HN -0.058 nan 8.210 nan 0.000 0.409 38 N N 0.601 119.312 118.700 0.019 0.000 2.166 38 N HA -0.222 4.543 4.740 0.042 0.000 0.186 38 N C 1.509 177.028 175.510 0.015 0.000 1.019 38 N CA 1.534 54.613 53.050 0.047 0.000 0.856 38 N CB -0.472 38.048 38.487 0.055 0.000 0.993 38 N HN 0.384 nan 8.380 nan 0.000 0.426 39 D N 0.363 120.753 120.400 -0.015 0.000 2.097 39 D HA -0.053 4.612 4.640 0.042 0.000 0.197 39 D C 1.918 178.183 176.300 -0.058 0.000 0.984 39 D CA 0.510 54.489 54.000 -0.036 0.000 0.826 39 D CB 0.068 40.834 40.800 -0.057 0.000 0.973 39 D HN -0.084 nan 8.370 nan 0.000 0.460 40 V N 0.826 120.685 119.914 -0.092 0.000 2.287 40 V HA -0.234 3.911 4.120 0.042 0.000 0.248 40 V C 2.527 178.564 176.094 -0.096 0.000 1.053 40 V CA 1.918 64.156 62.300 -0.104 0.000 1.027 40 V CB -0.950 30.791 31.823 -0.138 0.000 0.646 40 V HN 0.339 nan 8.190 nan 0.000 0.447 41 A N 0.485 123.230 122.820 -0.126 0.000 2.067 41 A HA -0.154 4.192 4.320 0.042 0.000 0.219 41 A C 2.448 180.011 177.584 -0.035 0.000 1.158 41 A CA 1.759 53.704 52.037 -0.153 0.000 0.661 41 A CB -0.602 18.315 19.000 -0.139 0.000 0.801 41 A HN 0.703 nan 8.150 nan 0.000 0.452 42 S N -0.976 114.717 115.700 -0.012 0.000 2.481 42 S HA -0.142 4.354 4.470 0.042 0.000 0.231 42 S C 1.680 176.276 174.600 -0.007 0.000 0.996 42 S CA 1.287 59.491 58.200 0.005 0.000 0.942 42 S CB -0.183 63.021 63.200 0.007 0.000 0.768 42 S HN 0.716 nan 8.310 nan 0.000 0.520 43 Q N 0.241 120.029 119.800 -0.021 0.000 2.481 43 Q HA 0.336 4.701 4.340 0.042 0.000 0.219 43 Q C 0.082 176.067 176.000 -0.026 0.000 0.920 43 Q CA 0.359 56.148 55.803 -0.023 0.000 0.915 43 Q CB 0.452 29.176 28.738 -0.023 0.000 1.057 43 Q HN 0.360 nan 8.270 nan 0.000 0.581 44 S N 2.175 117.867 115.700 -0.013 0.000 2.577 44 S HA 0.379 4.874 4.470 0.042 0.000 0.294 44 S C -2.546 172.042 174.600 -0.021 0.000 1.161 44 S CA -1.154 57.052 58.200 0.011 0.000 1.143 44 S CB 1.166 64.458 63.200 0.154 0.000 0.991 44 S HN -0.017 nan 8.310 nan 0.000 0.475 45 P HA 0.155 nan 4.420 nan 0.000 0.269 45 P C -0.342 176.967 177.300 0.015 0.000 1.215 45 P CA -0.326 62.779 63.100 0.009 0.000 0.780 45 P CB 0.285 32.023 31.700 0.063 0.000 0.898 46 F N 2.107 122.120 119.950 0.106 0.000 2.607 46 F HA 0.123 4.674 4.527 0.041 0.000 0.374 46 F C 1.704 177.557 175.800 0.088 0.000 1.104 46 F CA 0.819 58.883 58.000 0.106 0.000 1.296 46 F CB 0.359 39.423 39.000 0.106 0.000 1.085 46 F HN 0.211 nan 8.300 nan 0.000 0.584 47 R N 3.338 124.010 120.500 0.287 0.000 2.651 47 R HA 0.324 4.689 4.340 0.042 0.000 0.278 47 R C -1.837 174.560 176.300 0.161 0.000 1.010 47 R CA -0.990 55.221 56.100 0.185 0.000 0.896 47 R CB 1.019 31.400 30.300 0.136 0.000 1.211 47 R HN 0.697 nan 8.270 nan 0.000 0.456 48 Q N 3.326 123.194 119.800 0.114 0.000 2.337 48 Q HA 0.325 4.690 4.340 0.042 0.000 0.255 48 Q C -0.081 175.973 176.000 0.089 0.000 0.997 48 Q CA -0.068 55.789 55.803 0.090 0.000 0.925 48 Q CB 1.323 30.098 28.738 0.063 0.000 1.212 48 Q HN 0.444 nan 8.270 nan 0.000 0.436 49 M N 1.554 121.215 119.600 0.101 0.000 2.226 49 M HA 0.217 4.722 4.480 0.042 0.000 0.324 49 M C -0.275 176.079 176.300 0.089 0.000 1.112 49 M CA -0.385 54.968 55.300 0.089 0.000 1.176 49 M CB 0.810 33.463 32.600 0.088 0.000 1.430 49 M HN 0.247 nan 8.290 nan 0.000 0.462 50 V N 1.320 121.278 119.914 0.073 0.000 2.394 50 V HA 0.253 4.399 4.120 0.042 0.000 0.282 50 V C 0.495 176.646 176.094 0.095 0.000 1.031 50 V CA -0.825 61.520 62.300 0.076 0.000 0.881 50 V CB 1.286 33.133 31.823 0.040 0.000 0.982 50 V HN 0.997 nan 8.190 nan 0.000 0.451 51 T N 3.301 117.939 114.554 0.139 0.000 2.802 51 T HA 0.163 4.538 4.350 0.042 0.000 0.305 51 T C -1.630 173.128 174.700 0.097 0.000 1.053 51 T CA -1.133 61.078 62.100 0.184 0.000 1.058 51 T CB 0.673 69.687 68.868 0.243 0.000 0.988 51 T HN 0.450 nan 8.240 nan 0.000 0.539 52 P HA 0.011 nan 4.420 nan 0.000 0.217 52 P C 1.639 178.922 177.300 -0.029 0.000 1.148 52 P CA 1.230 64.318 63.100 -0.020 0.000 0.828 52 P CB -0.392 31.257 31.700 -0.085 0.000 0.783 53 G N -1.819 106.990 108.800 0.014 0.000 2.744 53 G HA2 0.199 4.184 3.960 0.042 0.000 0.211 53 G HA3 0.199 4.184 3.960 0.042 0.000 0.211 53 G C 1.075 175.879 174.900 -0.161 0.000 1.143 53 G CA 0.554 45.645 45.100 -0.016 0.000 0.788 53 G HN 0.432 nan 8.290 nan 0.000 0.534 54 G N -1.786 106.928 108.800 -0.143 0.000 2.163 54 G HA2 -0.229 3.756 3.960 0.042 0.000 0.213 54 G HA3 -0.229 3.756 3.960 0.042 0.000 0.213 54 G C -0.022 174.689 174.900 -0.315 0.000 0.991 54 G CA -0.216 44.741 45.100 -0.239 0.000 0.653 54 G HN 0.413 nan 8.290 nan 0.000 0.518 55 Y N 1.197 121.520 120.300 0.038 0.000 2.323 55 Y HA 0.557 5.132 4.550 0.041 0.000 0.331 55 Y C 1.084 177.012 175.900 0.046 0.000 1.092 55 Y CA -0.329 57.795 58.100 0.040 0.000 1.150 55 Y CB 1.568 40.054 38.460 0.043 0.000 1.200 55 Y HN 0.028 nan 8.280 nan 0.000 0.472 56 T N 5.337 120.013 114.554 0.204 0.000 2.761 56 T HA 0.246 4.622 4.350 0.042 0.000 0.296 56 T C 0.235 175.008 174.700 0.123 0.000 0.934 56 T CA -0.519 61.660 62.100 0.131 0.000 1.091 56 T CB 0.075 68.999 68.868 0.094 0.000 0.896 56 T HN 0.452 nan 8.240 nan 0.000 0.515 57 M N 2.333 121.997 119.600 0.106 0.000 2.252 57 M HA 0.063 4.568 4.480 0.042 0.000 0.333 57 M C 1.826 178.149 176.300 0.038 0.000 1.111 57 M CA -0.170 55.175 55.300 0.075 0.000 1.140 57 M CB 0.672 33.318 32.600 0.077 0.000 1.538 57 M HN 0.800 nan 8.290 nan 0.000 0.448 58 S N 0.926 116.634 115.700 0.013 0.000 2.446 58 S HA 0.042 4.538 4.470 0.042 0.000 0.225 58 S C 0.651 175.209 174.600 -0.070 0.000 1.016 58 S CA -0.022 58.173 58.200 -0.008 0.000 0.943 58 S CB -0.710 62.495 63.200 0.008 0.000 0.786 58 S HN 0.662 nan 8.310 nan 0.000 0.508 59 V N 0.548 120.381 119.914 -0.135 0.000 2.583 59 V HA 0.817 4.962 4.120 0.042 0.000 0.287 59 V C 0.177 176.192 176.094 -0.132 0.000 1.051 59 V CA -0.996 61.131 62.300 -0.289 0.000 1.010 59 V CB 0.264 31.773 31.823 -0.524 0.000 0.988 59 V HN 0.471 nan 8.190 nan 0.000 0.478 60 A N 6.304 129.051 122.820 -0.122 0.000 2.310 60 A HA 0.882 5.228 4.320 0.042 0.000 0.299 60 A C -0.202 177.515 177.584 0.222 0.000 1.147 60 A CA -0.741 51.325 52.037 0.048 0.000 0.818 60 A CB 0.752 19.761 19.000 0.014 0.000 1.096 60 A HN 0.988 nan 8.150 nan 0.000 0.495 61 M N 0.880 120.682 119.600 0.336 0.000 2.619 61 M HA 0.615 5.120 4.480 0.042 0.000 0.297 61 M C -0.154 176.284 176.300 0.230 0.000 1.229 61 M CA -0.345 55.149 55.300 0.324 0.000 0.860 61 M CB 2.780 35.492 32.600 0.186 0.000 1.741 61 M HN 0.805 nan 8.290 nan 0.000 0.462 62 T N -0.023 114.546 114.554 0.026 0.000 2.671 62 T HA 0.570 4.946 4.350 0.042 0.000 0.300 62 T C -1.917 172.638 174.700 -0.241 0.000 1.238 62 T CA -0.751 61.288 62.100 -0.100 0.000 1.020 62 T CB 1.740 70.433 68.868 -0.291 0.000 1.503 62 T HN 0.775 nan 8.240 nan 0.000 0.497 63 N N -0.434 118.036 118.700 -0.384 0.000 2.525 63 N HA 0.686 5.451 4.740 0.042 0.000 0.270 63 N C -1.172 174.205 175.510 -0.222 0.000 1.321 63 N CA -0.438 52.288 53.050 -0.540 0.000 0.797 63 N CB 1.991 39.677 38.487 -1.334 0.000 1.529 63 N HN 0.991 nan 8.380 nan 0.000 0.491 64 C N -1.764 117.443 119.300 -0.155 0.000 3.236 64 C HA 0.989 5.474 4.460 0.042 0.000 0.312 64 C C 0.614 175.607 174.990 0.006 0.000 1.374 64 C CA -0.133 58.880 59.018 -0.008 0.000 1.455 64 C CB 0.831 28.553 27.740 -0.030 0.000 1.834 64 C HN 1.027 nan 8.230 nan 0.000 0.460 65 G N 0.189 109.034 108.800 0.076 0.000 2.685 65 G HA2 0.044 4.029 3.960 0.042 0.000 0.387 65 G HA3 0.044 4.029 3.960 0.042 0.000 0.387 65 G C -0.040 174.960 174.900 0.166 0.000 1.324 65 G CA 1.022 46.186 45.100 0.108 0.000 0.878 65 G HN 1.969 nan 8.290 nan 0.000 0.527 66 H N -0.345 118.765 119.070 0.067 0.000 2.353 66 H HA 0.239 4.820 4.556 0.042 0.000 0.300 66 H C 1.283 176.697 175.328 0.144 0.000 1.090 66 H CA 2.212 58.314 56.048 0.090 0.000 1.327 66 H CB -0.094 29.697 29.762 0.048 0.000 1.383 66 H HN 0.457 nan 8.280 nan 0.000 0.508 67 L N 0.131 121.306 121.223 -0.081 0.000 2.365 67 L HA 0.549 4.914 4.340 0.042 0.000 0.273 67 L C 0.259 177.049 176.870 -0.132 0.000 1.000 67 L CA -0.634 54.138 54.840 -0.115 0.000 0.819 67 L CB 2.431 44.410 42.059 -0.134 0.000 1.284 67 L HN 0.267 nan 8.230 nan 0.000 0.418 68 G N 0.573 109.246 108.800 -0.210 0.000 2.495 68 G HA2 0.385 4.371 3.960 0.042 0.000 0.318 68 G HA3 0.385 4.371 3.960 0.042 0.000 0.318 68 G C -2.113 172.726 174.900 -0.102 0.000 1.257 68 G CA -0.436 44.277 45.100 -0.645 0.000 0.962 68 G HN 0.569 nan 8.290 nan 0.000 0.483 69 W N 1.927 123.057 121.300 -0.284 0.000 2.238 69 W HA 0.603 5.286 4.660 0.038 0.000 0.321 69 W C 0.212 176.573 176.519 -0.264 0.000 1.293 69 W CA 0.234 57.325 57.345 -0.424 0.000 1.204 69 W CB 1.564 30.764 29.460 -0.434 0.000 1.167 69 W HN 0.586 nan 8.180 nan 0.000 0.553 70 T N 3.577 117.558 114.554 -0.954 0.000 2.821 70 T HA 0.436 4.811 4.350 0.042 0.000 0.306 70 T C -0.371 173.728 174.700 -1.002 0.000 1.313 70 T CA -0.425 61.227 62.100 -0.746 0.000 1.012 70 T CB 0.757 69.502 68.868 -0.204 0.000 1.298 70 T HN 0.449 nan 8.240 nan 0.000 0.502 71 T N 0.358 114.561 114.554 -0.586 0.000 2.927 71 T HA 0.819 5.194 4.350 0.042 0.000 0.281 71 T C -0.221 174.487 174.700 0.014 0.000 0.998 71 T CA -0.389 61.575 62.100 -0.227 0.000 1.019 71 T CB 0.891 69.727 68.868 -0.054 0.000 1.061 71 T HN 0.985 nan 8.240 nan 0.000 0.518 72 H N -1.445 117.571 119.070 -0.090 0.000 2.933 72 H HA 0.532 5.113 4.556 0.040 0.000 0.310 72 H C 0.903 176.201 175.328 -0.051 0.000 1.351 72 H CA -1.428 54.581 56.048 -0.066 0.000 1.137 72 H CB 0.998 30.718 29.762 -0.070 0.000 1.853 72 H HN 0.416 nan 8.280 nan 0.000 0.539 73 R N -0.257 120.145 120.500 -0.164 0.000 2.105 73 R HA -0.146 4.220 4.340 0.042 0.000 0.239 73 R C 1.127 177.207 176.300 -0.366 0.000 1.135 73 R CA 1.943 57.917 56.100 -0.211 0.000 0.967 73 R CB -0.289 29.922 30.300 -0.149 0.000 0.861 73 R HN 0.594 nan 8.270 nan 0.000 0.442 74 Q N -0.487 118.851 119.800 -0.769 0.000 2.425 74 Q HA 0.192 4.557 4.340 0.042 0.000 0.204 74 Q C 0.606 176.311 176.000 -0.492 0.000 0.933 74 Q CA 0.614 56.039 55.803 -0.630 0.000 0.939 74 Q CB 1.338 29.736 28.738 -0.567 0.000 1.044 74 Q HN 0.489 nan 8.270 nan 0.000 0.513 75 G N -1.444 107.077 108.800 -0.465 0.000 2.288 75 G HA2 -0.025 3.961 3.960 0.042 0.000 0.227 75 G HA3 -0.025 3.961 3.960 0.042 0.000 0.227 75 G C -1.780 173.210 174.900 0.150 0.000 1.339 75 G CA -1.041 43.947 45.100 -0.186 0.000 1.057 75 G HN -0.061 nan 8.290 nan 0.000 0.470 76 Y N -0.515 119.839 120.300 0.089 0.000 2.453 76 Y HA 0.900 5.473 4.550 0.039 0.000 0.326 76 Y C 0.323 176.076 175.900 -0.246 0.000 1.186 76 Y CA -1.398 56.602 58.100 -0.168 0.000 1.200 76 Y CB 1.736 40.170 38.460 -0.043 0.000 1.247 76 Y HN 0.758 nan 8.280 nan 0.000 0.482 77 L N 1.371 122.358 121.223 -0.393 0.000 2.505 77 L HA 0.513 4.878 4.340 0.042 0.000 0.259 77 L C -2.173 174.445 176.870 -0.420 0.000 0.952 77 L CA -0.876 53.760 54.840 -0.340 0.000 0.840 77 L CB 1.559 43.327 42.059 -0.486 0.000 1.358 77 L HN 0.512 nan 8.230 nan 0.000 0.409 78 Y N 2.656 122.926 120.300 -0.049 0.000 2.327 78 Y HA 0.657 5.230 4.550 0.038 0.000 0.336 78 Y C 0.507 176.392 175.900 -0.025 0.000 1.035 78 Y CA 0.319 58.410 58.100 -0.014 0.000 1.165 78 Y CB 1.881 40.364 38.460 0.039 0.000 1.181 78 Y HN 0.645 nan 8.280 nan 0.000 0.494 79 S N 4.248 120.056 115.700 0.178 0.000 2.549 79 S HA 0.412 4.907 4.470 0.042 0.000 0.280 79 S C -2.217 172.527 174.600 0.241 0.000 1.109 79 S CA -1.913 56.375 58.200 0.147 0.000 0.905 79 S CB 1.649 64.908 63.200 0.098 0.000 1.081 79 S HN 0.412 nan 8.310 nan 0.000 0.477 80 P HA 0.178 nan 4.420 nan 0.000 0.236 80 P C -0.148 177.185 177.300 0.055 0.000 1.177 80 P CA 0.383 63.523 63.100 0.067 0.000 0.773 80 P CB 0.029 31.730 31.700 0.001 0.000 0.878 81 I N 0.775 121.301 120.570 -0.074 0.000 2.433 81 I HA 0.245 4.440 4.170 0.042 0.000 0.292 81 I C 0.167 175.874 176.117 -0.684 0.000 1.001 81 I CA -1.357 59.733 61.300 -0.350 0.000 1.119 81 I CB 1.581 39.462 38.000 -0.198 0.000 1.289 81 I HN -0.187 nan 8.210 nan 0.000 0.438 82 D N 8.981 128.643 120.400 -1.230 0.000 2.339 82 D HA 0.152 4.817 4.640 0.042 0.000 0.256 82 D C -1.626 174.322 176.300 -0.586 0.000 1.214 82 D CA -1.794 51.336 54.000 -1.451 0.000 0.877 82 D CB 1.611 41.503 40.800 -1.512 0.000 1.111 82 D HN 0.220 nan 8.370 nan 0.000 0.478 83 P HA -0.121 nan 4.420 nan 0.000 0.230 83 P C 1.080 178.296 177.300 -0.140 0.000 1.158 83 P CA 0.786 63.782 63.100 -0.173 0.000 0.769 83 P CB 0.405 32.054 31.700 -0.084 0.000 0.807 84 Q N 0.480 120.186 119.800 -0.157 0.000 2.163 84 Q HA -0.054 4.311 4.340 0.042 0.000 0.198 84 Q C 1.886 177.816 176.000 -0.116 0.000 0.954 84 Q CA 1.869 57.613 55.803 -0.099 0.000 0.851 84 Q CB -0.154 28.552 28.738 -0.053 0.000 0.928 84 Q HN 0.240 nan 8.270 nan 0.000 0.459 85 T N -3.535 110.912 114.554 -0.179 0.000 3.037 85 T HA 0.154 4.529 4.350 0.042 0.000 0.252 85 T C 0.335 174.942 174.700 -0.156 0.000 1.073 85 T CA 0.561 62.568 62.100 -0.154 0.000 1.091 85 T CB -0.101 68.662 68.868 -0.175 0.000 0.935 85 T HN 0.518 nan 8.240 nan 0.000 0.488 86 N N 0.558 119.140 118.700 -0.196 0.000 2.741 86 N HA -0.146 4.620 4.740 0.042 0.000 0.251 86 N C -0.671 174.737 175.510 -0.170 0.000 1.112 86 N CA 0.928 53.876 53.050 -0.171 0.000 0.750 86 N CB -1.129 37.292 38.487 -0.111 0.000 1.119 86 N HN 0.585 nan 8.380 nan 0.000 0.561 87 K N -0.371 119.898 120.400 -0.219 0.000 2.350 87 K HA 0.537 4.882 4.320 0.042 0.000 0.241 87 K C -2.667 173.773 176.600 -0.267 0.000 0.994 87 K CA -2.165 54.010 56.287 -0.187 0.000 0.839 87 K CB 1.395 33.812 32.500 -0.140 0.000 1.244 87 K HN -0.238 nan 8.250 nan 0.000 0.443 88 P HA -0.087 nan 4.420 nan 0.000 0.266 88 P C -0.909 176.295 177.300 -0.161 0.000 1.193 88 P CA 0.107 63.120 63.100 -0.145 0.000 0.770 88 P CB 0.265 31.957 31.700 -0.013 0.000 0.836 89 W N 3.163 124.452 121.300 -0.018 0.000 2.187 89 W HA 0.153 4.838 4.660 0.043 0.000 0.348 89 W C -1.651 174.851 176.519 -0.028 0.000 1.282 89 W CA -1.202 56.127 57.345 -0.027 0.000 1.271 89 W CB -1.407 28.042 29.460 -0.019 0.000 1.170 89 W HN 0.361 nan 8.180 nan 0.000 0.583 90 P HA 0.088 nan 4.420 nan 0.000 0.268 90 P C -0.360 176.981 177.300 0.068 0.000 1.208 90 P CA -0.123 63.023 63.100 0.077 0.000 0.777 90 P CB 0.357 32.070 31.700 0.022 0.000 0.875 91 A N 3.369 126.203 122.820 0.022 0.000 2.520 91 A HA 0.095 4.441 4.320 0.042 0.000 0.235 91 A C 0.517 178.080 177.584 -0.035 0.000 1.065 91 A CA -0.124 51.918 52.037 0.009 0.000 0.764 91 A CB -0.513 18.478 19.000 -0.015 0.000 1.002 91 A HN 0.659 nan 8.150 nan 0.000 0.502 92 M N 3.152 122.750 119.600 -0.003 0.000 2.268 92 M HA 0.193 4.698 4.480 0.042 0.000 0.349 92 M C -2.114 174.132 176.300 -0.089 0.000 1.485 92 M CA -1.423 53.871 55.300 -0.010 0.000 1.094 92 M CB 0.180 32.869 32.600 0.149 0.000 1.843 92 M HN 0.355 nan 8.290 nan 0.000 0.460 93 P HA -0.059 nan 4.420 nan 0.000 0.266 93 P C 0.019 177.300 177.300 -0.032 0.000 1.195 93 P CA -0.076 62.862 63.100 -0.270 0.000 0.768 93 P CB 0.472 31.798 31.700 -0.624 0.000 0.838 94 Q N 2.407 122.204 119.800 -0.005 0.000 2.170 94 Q HA -0.174 4.191 4.340 0.042 0.000 0.203 94 Q C 1.658 177.738 176.000 0.133 0.000 0.976 94 Q CA 2.505 58.342 55.803 0.057 0.000 0.858 94 Q CB -0.377 28.369 28.738 0.014 0.000 0.907 94 Q HN 0.596 nan 8.270 nan 0.000 0.433 95 S N -0.370 115.416 115.700 0.143 0.000 2.382 95 S HA -0.123 4.372 4.470 0.042 0.000 0.228 95 S C 1.824 176.629 174.600 0.342 0.000 1.027 95 S CA 1.040 59.368 58.200 0.213 0.000 0.991 95 S CB -0.657 62.677 63.200 0.223 0.000 0.823 95 S HN 0.290 nan 8.310 nan 0.000 0.469 96 F N 2.129 122.150 119.950 0.119 0.000 2.113 96 F HA 0.030 4.582 4.527 0.042 0.000 0.297 96 F C 2.848 178.656 175.800 0.014 0.000 1.103 96 F CA 1.052 59.175 58.000 0.205 0.000 1.248 96 F CB -1.348 37.866 39.000 0.356 0.000 0.999 96 F HN 0.374 nan 8.300 nan 0.000 0.475 97 H N -0.072 119.106 119.070 0.179 0.000 2.353 97 H HA -0.146 4.435 4.556 0.042 0.000 0.300 97 H C 2.053 177.322 175.328 -0.099 0.000 1.090 97 H CA 1.643 57.672 56.048 -0.031 0.000 1.327 97 H CB -0.268 29.491 29.762 -0.004 0.000 1.383 97 H HN 0.153 nan 8.280 nan 0.000 0.508 98 N N 0.856 119.617 118.700 0.102 0.000 2.106 98 N HA -0.128 4.637 4.740 0.042 0.000 0.188 98 N C 2.209 177.708 175.510 -0.019 0.000 1.029 98 N CA 0.742 53.823 53.050 0.051 0.000 0.848 98 N CB -0.557 37.977 38.487 0.078 0.000 1.007 98 N HN 0.307 nan 8.380 nan 0.000 0.423 99 L N 0.424 121.638 121.223 -0.015 0.000 2.046 99 L HA -0.155 4.210 4.340 0.042 0.000 0.208 99 L C 2.424 179.221 176.870 -0.122 0.000 1.077 99 L CA 1.592 56.433 54.840 0.002 0.000 0.747 99 L CB -1.428 40.646 42.059 0.025 0.000 0.896 99 L HN 0.378 nan 8.230 nan 0.000 0.432 100 C N 0.259 119.306 119.300 -0.421 0.000 2.413 100 C HA -0.231 4.254 4.460 0.042 0.000 0.276 100 C C 2.938 177.715 174.990 -0.354 0.000 1.236 100 C CA 1.570 60.198 59.018 -0.649 0.000 1.735 100 C CB -0.701 26.214 27.740 -1.376 0.000 2.031 100 C HN 0.750 nan 8.230 nan 0.000 0.474 101 Q N 0.427 120.033 119.800 -0.323 0.000 2.084 101 Q HA -0.133 4.232 4.340 0.042 0.000 0.202 101 Q C 2.375 178.340 176.000 -0.059 0.000 0.978 101 Q CA 1.878 57.574 55.803 -0.179 0.000 0.844 101 Q CB -0.322 28.325 28.738 -0.151 0.000 0.898 101 Q HN 0.532 nan 8.270 nan 0.000 0.426 102 R N 0.224 120.726 120.500 0.002 0.000 2.081 102 R HA 0.015 4.380 4.340 0.042 0.000 0.235 102 R C 2.211 178.549 176.300 0.065 0.000 1.131 102 R CA 1.393 57.572 56.100 0.130 0.000 0.960 102 R CB -1.503 28.955 30.300 0.264 0.000 0.856 102 R HN 0.433 nan 8.270 nan 0.000 0.436 103 A N 1.298 124.030 122.820 -0.147 0.000 1.877 103 A HA -0.049 4.296 4.320 0.042 0.000 0.216 103 A C 2.411 179.783 177.584 -0.354 0.000 1.186 103 A CA 1.945 53.585 52.037 -0.662 0.000 0.620 103 A CB -0.740 17.904 19.000 -0.594 0.000 0.822 103 A HN 0.332 nan 8.150 nan 0.000 0.443 104 A N -0.992 121.726 122.820 -0.170 0.000 1.908 104 A HA -0.114 4.231 4.320 0.042 0.000 0.218 104 A C 2.316 179.904 177.584 0.006 0.000 1.181 104 A CA 2.409 54.419 52.037 -0.044 0.000 0.627 104 A CB -1.328 17.729 19.000 0.094 0.000 0.818 104 A HN 0.441 nan 8.150 nan 0.000 0.445 105 T N 0.260 114.808 114.554 -0.010 0.000 2.708 105 T HA -0.018 4.357 4.350 0.042 0.000 0.266 105 T C 2.223 176.910 174.700 -0.021 0.000 1.037 105 T CA 1.615 63.716 62.100 0.003 0.000 1.146 105 T CB -0.479 68.402 68.868 0.020 0.000 0.865 105 T HN 0.609 nan 8.240 nan 0.000 0.435 106 A N 1.264 124.059 122.820 -0.041 0.000 1.972 106 A HA 0.182 4.527 4.320 0.042 0.000 0.219 106 A C 2.398 179.936 177.584 -0.076 0.000 1.169 106 A CA 1.657 53.671 52.037 -0.037 0.000 0.635 106 A CB -0.757 18.227 19.000 -0.026 0.000 0.810 106 A HN 0.511 nan 8.150 nan 0.000 0.446 107 A N -1.980 120.782 122.820 -0.096 0.000 2.251 107 A HA 0.427 4.772 4.320 0.042 0.000 0.209 107 A C 1.636 179.167 177.584 -0.090 0.000 1.187 107 A CA 1.131 53.136 52.037 -0.053 0.000 0.823 107 A CB -0.788 18.211 19.000 -0.002 0.000 0.846 107 A HN 1.879 nan 8.150 nan 0.000 0.486 108 G N -2.261 106.457 108.800 -0.136 0.000 2.130 108 G HA2 -0.256 3.729 3.960 0.042 0.000 0.216 108 G HA3 -0.256 3.729 3.960 0.042 0.000 0.216 108 G C -0.134 174.486 174.900 -0.466 0.000 0.999 108 G CA 0.242 45.169 45.100 -0.288 0.000 0.686 108 G HN 0.507 nan 8.290 nan 0.000 0.515 109 Y N -0.055 120.192 120.300 -0.089 0.000 2.553 109 Y HA 0.345 4.919 4.550 0.041 0.000 0.369 109 Y C -1.038 174.847 175.900 -0.026 0.000 0.964 109 Y CA -1.554 56.496 58.100 -0.082 0.000 1.156 109 Y CB 1.301 39.660 38.460 -0.168 0.000 1.218 109 Y HN 0.138 nan 8.280 nan 0.000 0.630 110 P HA -0.122 nan 4.420 nan 0.000 0.222 110 P C 0.313 177.660 177.300 0.079 0.000 1.147 110 P CA 1.435 64.567 63.100 0.054 0.000 0.790 110 P CB 0.549 32.258 31.700 0.015 0.000 0.780 111 D N -1.466 118.997 120.400 0.106 0.000 2.339 111 D HA 0.038 4.703 4.640 0.042 0.000 0.217 111 D C 0.398 176.787 176.300 0.149 0.000 1.050 111 D CA -0.305 53.754 54.000 0.099 0.000 0.856 111 D CB -0.573 40.274 40.800 0.078 0.000 0.922 111 D HN 0.083 nan 8.370 nan 0.000 0.518 112 F N 2.631 122.574 119.950 -0.013 0.000 2.602 112 F HA 0.026 4.579 4.527 0.043 0.000 0.385 112 F C 0.292 176.048 175.800 -0.073 0.000 1.063 112 F CA -0.012 57.953 58.000 -0.059 0.000 1.233 112 F CB 0.399 39.333 39.000 -0.110 0.000 1.067 112 F HN -0.217 nan 8.300 nan 0.000 0.564 113 Q N 8.537 128.119 119.800 -0.362 0.000 2.558 113 Q HA 0.295 4.661 4.340 0.042 0.000 0.252 113 Q C -2.501 173.145 176.000 -0.591 0.000 1.015 113 Q CA -1.882 53.680 55.803 -0.402 0.000 0.720 113 Q CB 1.311 29.977 28.738 -0.121 0.000 1.215 113 Q HN 0.434 nan 8.270 nan 0.000 0.500 114 P HA 0.122 nan 4.420 nan 0.000 0.274 114 P C -0.187 177.021 177.300 -0.153 0.000 1.231 114 P CA -0.094 62.659 63.100 -0.580 0.000 0.790 114 P CB 1.011 32.410 31.700 -0.502 0.000 0.951 115 D N -0.432 119.935 120.400 -0.055 0.000 2.540 115 D HA 0.422 5.087 4.640 0.042 0.000 0.229 115 D C -0.338 175.988 176.300 0.044 0.000 1.250 115 D CA -0.524 53.498 54.000 0.035 0.000 0.817 115 D CB 0.184 41.021 40.800 0.061 0.000 1.060 115 D HN 0.395 nan 8.370 nan 0.000 0.508 116 A N -0.288 122.544 122.820 0.020 0.000 2.488 116 A HA 0.600 4.945 4.320 0.042 0.000 0.295 116 A C -1.490 176.085 177.584 -0.015 0.000 1.045 116 A CA -0.821 51.203 52.037 -0.021 0.000 0.703 116 A CB 1.375 20.316 19.000 -0.098 0.000 1.271 116 A HN 0.331 nan 8.150 nan 0.000 0.400 117 C N 3.938 123.187 119.300 -0.085 0.000 2.381 117 C HA 0.722 5.207 4.460 0.042 0.000 0.328 117 C C -1.082 173.772 174.990 -0.227 0.000 1.190 117 C CA -0.589 58.280 59.018 -0.248 0.000 1.369 117 C CB 0.026 27.599 27.740 -0.279 0.000 2.029 117 C HN 1.128 nan 8.230 nan 0.000 0.448 118 L N 7.775 128.865 121.223 -0.221 0.000 2.275 118 L HA 0.676 5.041 4.340 0.042 0.000 0.288 118 L C -0.475 176.322 176.870 -0.120 0.000 1.046 118 L CA 0.041 54.790 54.840 -0.152 0.000 0.805 118 L CB 0.806 42.810 42.059 -0.092 0.000 1.193 118 L HN 0.635 nan 8.230 nan 0.000 0.426 119 I N 5.237 125.782 120.570 -0.041 0.000 2.330 119 I HA 0.327 4.522 4.170 0.042 0.000 0.289 119 I C -0.419 175.861 176.117 0.273 0.000 1.001 119 I CA -0.393 60.964 61.300 0.096 0.000 1.193 119 I CB 0.820 38.888 38.000 0.113 0.000 1.345 119 I HN 0.674 nan 8.210 nan 0.000 0.461 120 N N 6.099 124.950 118.700 0.252 0.000 2.421 120 N HA 0.471 5.236 4.740 0.042 0.000 0.285 120 N C -0.601 175.035 175.510 0.210 0.000 1.027 120 N CA -0.870 52.290 53.050 0.182 0.000 0.918 120 N CB 1.690 40.239 38.487 0.102 0.000 1.152 120 N HN 0.492 nan 8.380 nan 0.000 0.485 121 R N 2.659 123.129 120.500 -0.051 0.000 2.393 121 R HA 0.294 4.659 4.340 0.042 0.000 0.315 121 R C -1.544 174.554 176.300 -0.336 0.000 0.952 121 R CA -0.551 55.381 56.100 -0.280 0.000 0.842 121 R CB 0.563 30.399 30.300 -0.774 0.000 1.163 121 R HN 0.546 nan 8.270 nan 0.000 0.450 122 Y N 2.662 122.821 120.300 -0.235 0.000 2.342 122 Y HA 0.443 5.017 4.550 0.041 0.000 0.338 122 Y C 0.562 176.356 175.900 -0.178 0.000 0.965 122 Y CA -0.384 57.627 58.100 -0.149 0.000 1.159 122 Y CB 1.905 40.309 38.460 -0.094 0.000 1.157 122 Y HN 0.679 nan 8.280 nan 0.000 0.486 123 A N 5.335 128.142 122.820 -0.022 0.000 2.257 123 A HA 0.635 4.981 4.320 0.042 0.000 0.289 123 A C -2.563 175.034 177.584 0.021 0.000 1.095 123 A CA -1.940 50.079 52.037 -0.030 0.000 0.836 123 A CB -0.033 18.942 19.000 -0.043 0.000 1.111 123 A HN 0.488 nan 8.150 nan 0.000 0.497 124 P HA 0.206 nan 4.420 nan 0.000 0.261 124 P C 0.973 178.293 177.300 0.033 0.000 1.173 124 P CA 2.099 65.213 63.100 0.024 0.000 0.760 124 P CB 0.460 32.171 31.700 0.018 0.000 0.783 125 G N 1.763 110.590 108.800 0.044 0.000 2.241 125 G HA2 -0.206 3.779 3.960 0.042 0.000 0.244 125 G HA3 -0.206 3.779 3.960 0.042 0.000 0.244 125 G C 0.454 175.394 174.900 0.067 0.000 0.998 125 G CA 0.022 45.149 45.100 0.045 0.000 0.621 125 G HN 0.858 nan 8.290 nan 0.000 0.519 126 A N 0.564 123.442 122.820 0.097 0.000 2.407 126 A HA 0.652 4.997 4.320 0.042 0.000 0.248 126 A C 0.513 178.241 177.584 0.239 0.000 1.082 126 A CA 1.276 53.389 52.037 0.126 0.000 0.785 126 A CB 0.328 19.378 19.000 0.083 0.000 1.020 126 A HN 1.444 nan 8.150 nan 0.000 0.489 127 K N 0.143 120.659 120.400 0.194 0.000 2.495 127 K HA 0.804 5.149 4.320 0.042 0.000 0.268 127 K C -1.960 174.776 176.600 0.227 0.000 1.008 127 K CA -0.895 55.531 56.287 0.231 0.000 0.882 127 K CB 1.381 33.952 32.500 0.119 0.000 1.443 127 K HN 0.417 nan 8.250 nan 0.000 0.447 128 L N 1.669 123.041 121.223 0.248 0.000 2.457 128 L HA 0.363 4.729 4.340 0.042 0.000 0.266 128 L C -1.189 175.787 176.870 0.175 0.000 0.979 128 L CA -0.280 54.678 54.840 0.196 0.000 0.857 128 L CB 1.209 43.441 42.059 0.289 0.000 1.213 128 L HN 0.889 nan 8.230 nan 0.000 0.418 129 C N 3.263 122.635 119.300 0.121 0.000 2.703 129 C HA 0.177 4.663 4.460 0.042 0.000 0.411 129 C C 0.884 175.971 174.990 0.162 0.000 1.290 129 C CA -0.664 58.415 59.018 0.101 0.000 2.054 129 C CB -0.017 27.764 27.740 0.068 0.000 2.732 129 C HN 0.722 nan 8.230 nan 0.000 0.650 130 L N 5.940 127.206 121.223 0.071 0.000 2.601 130 L HA 0.145 4.510 4.340 0.042 0.000 0.277 130 L C 0.660 177.622 176.870 0.153 0.000 1.219 130 L CA 1.437 56.288 54.840 0.018 0.000 0.915 130 L CB -0.230 41.805 42.059 -0.041 0.000 1.160 130 L HN 0.875 nan 8.230 nan 0.000 0.494 131 H N 2.788 121.811 119.070 -0.079 0.000 2.966 131 H HA 0.498 5.078 4.556 0.040 0.000 0.330 131 H C -1.444 173.627 175.328 -0.429 0.000 1.292 131 H CA -1.151 54.826 56.048 -0.119 0.000 1.127 131 H CB 1.032 30.716 29.762 -0.130 0.000 1.863 131 H HN 0.586 nan 8.280 nan 0.000 0.543 132 Q N 0.331 119.941 119.800 -0.317 0.000 2.306 132 Q HA 0.272 4.637 4.340 0.042 0.000 0.265 132 Q C -1.220 174.871 176.000 0.151 0.000 1.022 132 Q CA -0.943 54.706 55.803 -0.256 0.000 0.853 132 Q CB 1.865 30.370 28.738 -0.389 0.000 1.327 132 Q HN 0.445 nan 8.270 nan 0.000 0.449 133 D N 2.177 122.772 120.400 0.325 0.000 2.380 133 D HA 0.106 4.772 4.640 0.042 0.000 0.230 133 D C -0.008 176.417 176.300 0.208 0.000 1.154 133 D CA 0.072 54.259 54.000 0.311 0.000 0.859 133 D CB 0.446 41.456 40.800 0.349 0.000 1.045 133 D HN 0.418 nan 8.370 nan 0.000 0.495 134 K N 0.813 121.334 120.400 0.202 0.000 2.665 134 K HA 0.188 4.534 4.320 0.042 0.000 0.194 134 K C -0.279 176.461 176.600 0.233 0.000 1.135 134 K CA -0.432 55.962 56.287 0.178 0.000 1.089 134 K CB 0.646 33.226 32.500 0.133 0.000 0.817 134 K HN -0.035 nan 8.250 nan 0.000 0.506 135 D N 1.785 122.385 120.400 0.332 0.000 2.349 135 D HA -0.003 4.662 4.640 0.042 0.000 0.224 135 D C -0.669 175.905 176.300 0.455 0.000 1.029 135 D CA 0.776 55.051 54.000 0.459 0.000 0.879 135 D CB 0.527 41.698 40.800 0.618 0.000 0.906 135 D HN 0.399 nan 8.370 nan 0.000 0.528 136 E N 0.635 120.998 120.200 0.271 0.000 2.166 136 E HA 0.153 4.528 4.350 0.042 0.000 0.275 136 E C -1.475 175.177 176.600 0.088 0.000 0.941 136 E CA -1.690 54.776 56.400 0.110 0.000 0.784 136 E CB 1.558 31.269 29.700 0.018 0.000 1.115 136 E HN -0.088 nan 8.360 nan 0.000 0.399 137 P HA -0.102 nan 4.420 nan 0.000 0.217 137 P C -0.163 177.164 177.300 0.045 0.000 1.151 137 P CA 0.871 64.008 63.100 0.062 0.000 0.828 137 P CB 0.346 32.080 31.700 0.056 0.000 0.788 138 D N 0.230 120.649 120.400 0.031 0.000 2.479 138 D HA 0.109 4.774 4.640 0.042 0.000 0.218 138 D C 0.834 177.145 176.300 0.017 0.000 1.131 138 D CA -0.472 53.544 54.000 0.028 0.000 0.916 138 D CB 0.092 40.909 40.800 0.029 0.000 1.022 138 D HN -0.264 nan 8.370 nan 0.000 0.515 139 L N 3.346 124.581 121.223 0.019 0.000 2.622 139 L HA 0.084 4.449 4.340 0.042 0.000 0.233 139 L C 2.129 178.989 176.870 -0.016 0.000 1.156 139 L CA 0.770 55.613 54.840 0.004 0.000 0.866 139 L CB -0.426 41.647 42.059 0.023 0.000 0.980 139 L HN 0.330 nan 8.230 nan 0.000 0.448 140 R N -0.477 120.023 120.500 -0.000 0.000 2.189 140 R HA 0.090 4.456 4.340 0.042 0.000 0.223 140 R C 0.979 177.260 176.300 -0.031 0.000 1.092 140 R CA 0.653 56.756 56.100 0.005 0.000 0.989 140 R CB -0.184 30.134 30.300 0.029 0.000 0.876 140 R HN 0.302 nan 8.270 nan 0.000 0.457 141 A N 2.702 125.486 122.820 -0.059 0.000 2.331 141 A HA 0.358 4.703 4.320 0.042 0.000 0.283 141 A C -2.124 175.189 177.584 -0.451 0.000 1.142 141 A CA -1.642 50.309 52.037 -0.143 0.000 0.812 141 A CB 0.297 19.347 19.000 0.084 0.000 1.074 141 A HN -0.047 nan 8.150 nan 0.000 0.497 142 P HA 0.353 nan 4.420 nan 0.000 0.279 142 P C -0.713 175.911 177.300 -1.127 0.000 1.282 142 P CA -0.289 62.115 63.100 -1.161 0.000 0.788 142 P CB 0.707 31.346 31.700 -1.769 0.000 1.139 143 I N 0.330 120.240 120.570 -1.100 0.000 2.377 143 I HA 0.262 4.457 4.170 0.042 0.000 0.293 143 I C 0.049 175.615 176.117 -0.918 0.000 0.987 143 I CA -0.820 59.865 61.300 -1.026 0.000 1.185 143 I CB 1.426 38.507 38.000 -1.530 0.000 1.341 143 I HN 0.027 nan 8.210 nan 0.000 0.455 144 V N 5.011 124.642 119.914 -0.473 0.000 2.409 144 V HA 0.387 4.532 4.120 0.042 0.000 0.291 144 V C 0.101 176.147 176.094 -0.079 0.000 1.020 144 V CA -0.421 61.730 62.300 -0.249 0.000 0.848 144 V CB 1.784 33.569 31.823 -0.062 0.000 0.990 144 V HN 0.820 nan 8.190 nan 0.000 0.430 145 S N 4.360 119.987 115.700 -0.122 0.000 2.707 145 S HA 0.668 5.163 4.470 0.042 0.000 0.312 145 S C -0.861 173.708 174.600 -0.051 0.000 1.116 145 S CA -0.429 57.735 58.200 -0.061 0.000 1.078 145 S CB 1.210 64.404 63.200 -0.010 0.000 0.997 145 S HN 0.459 nan 8.310 nan 0.000 0.477 146 V N 4.651 124.553 119.914 -0.020 0.000 2.398 146 V HA 0.516 4.661 4.120 0.042 0.000 0.286 146 V C 0.173 176.236 176.094 -0.052 0.000 1.026 146 V CA -0.624 61.658 62.300 -0.030 0.000 0.868 146 V CB 1.643 33.469 31.823 0.005 0.000 0.982 146 V HN 0.856 nan 8.190 nan 0.000 0.443 147 S N 5.897 121.557 115.700 -0.068 0.000 2.508 147 S HA 0.812 5.307 4.470 0.042 0.000 0.284 147 S C -0.501 174.058 174.600 -0.068 0.000 1.192 147 S CA -0.485 57.678 58.200 -0.061 0.000 1.070 147 S CB 0.947 64.099 63.200 -0.080 0.000 1.004 147 S HN 0.516 nan 8.310 nan 0.000 0.493 148 L N 1.886 123.105 121.223 -0.007 0.000 2.422 148 L HA 0.752 5.117 4.340 0.042 0.000 0.264 148 L C 0.678 177.582 176.870 0.057 0.000 0.984 148 L CA -0.502 54.364 54.840 0.044 0.000 0.819 148 L CB 1.824 43.942 42.059 0.098 0.000 1.330 148 L HN 0.925 nan 8.230 nan 0.000 0.410 149 G N 1.781 110.580 108.800 -0.002 0.000 2.496 149 G HA2 -0.217 3.768 3.960 0.042 0.000 0.243 149 G HA3 -0.217 3.768 3.960 0.042 0.000 0.243 149 G C -0.409 174.292 174.900 -0.332 0.000 1.176 149 G CA -0.542 44.240 45.100 -0.530 0.000 0.940 149 G HN 0.499 nan 8.290 nan 0.000 0.573 150 L N 3.448 124.566 121.223 -0.176 0.000 2.483 150 L HA 0.312 4.677 4.340 0.042 0.000 0.276 150 L C -1.224 175.621 176.870 -0.041 0.000 1.213 150 L CA -1.163 53.645 54.840 -0.054 0.000 0.843 150 L CB 0.373 42.402 42.059 -0.050 0.000 1.107 150 L HN 0.483 nan 8.230 nan 0.000 0.487 151 P HA 0.284 nan 4.420 nan 0.000 0.277 151 P C -1.282 175.994 177.300 -0.039 0.000 1.240 151 P CA -0.355 62.744 63.100 -0.002 0.000 0.798 151 P CB 1.485 33.205 31.700 0.033 0.000 0.979 152 A N 2.850 125.638 122.820 -0.053 0.000 2.539 152 A HA 0.613 4.959 4.320 0.042 0.000 0.296 152 A C -0.689 176.890 177.584 -0.007 0.000 1.073 152 A CA -0.747 51.248 52.037 -0.071 0.000 0.700 152 A CB 1.156 20.041 19.000 -0.192 0.000 1.296 152 A HN 0.369 nan 8.150 nan 0.000 0.405 153 I N 2.012 122.589 120.570 0.012 0.000 2.322 153 I HA 0.199 4.394 4.170 0.042 0.000 0.292 153 I C -0.628 175.556 176.117 0.112 0.000 1.060 153 I CA 0.099 61.431 61.300 0.054 0.000 1.309 153 I CB 0.183 38.200 38.000 0.028 0.000 1.415 153 I HN 0.603 nan 8.210 nan 0.000 0.492 154 F N 7.083 127.018 119.950 -0.026 0.000 2.411 154 F HA 0.335 4.887 4.527 0.042 0.000 0.350 154 F C 0.281 176.092 175.800 0.018 0.000 1.114 154 F CA -0.458 57.538 58.000 -0.007 0.000 1.135 154 F CB 0.812 39.798 39.000 -0.024 0.000 1.120 154 F HN 0.440 nan 8.300 nan 0.000 0.495 155 Q N 5.816 125.364 119.800 -0.420 0.000 2.243 155 Q HA 0.394 4.759 4.340 0.042 0.000 0.252 155 Q C -1.613 173.989 176.000 -0.662 0.000 0.909 155 Q CA -0.477 55.087 55.803 -0.398 0.000 0.922 155 Q CB 2.127 30.716 28.738 -0.248 0.000 1.215 155 Q HN 0.666 nan 8.270 nan 0.000 0.427 156 F N 1.173 120.790 119.950 -0.555 0.000 2.612 156 F HA 0.558 5.114 4.527 0.048 0.000 0.332 156 F C -0.034 175.624 175.800 -0.237 0.000 1.167 156 F CA -0.395 57.324 58.000 -0.468 0.000 0.970 156 F CB 1.190 39.957 39.000 -0.388 0.000 1.234 156 F HN 0.612 nan 8.300 nan 0.000 0.453 157 G N 2.399 110.860 108.800 -0.564 0.000 3.434 157 G HA2 0.663 4.648 3.960 0.042 0.000 0.197 157 G HA3 0.663 4.648 3.960 0.042 0.000 0.197 157 G C -0.132 174.347 174.900 -0.702 0.000 1.559 157 G CA -0.051 44.781 45.100 -0.448 0.000 0.852 157 G HN 0.962 nan 8.290 nan 0.000 0.682 158 G N -1.797 106.567 108.800 -0.725 0.000 3.058 158 G HA2 0.429 4.415 3.960 0.042 0.000 0.282 158 G HA3 0.429 4.415 3.960 0.042 0.000 0.282 158 G C 0.489 174.967 174.900 -0.703 0.000 1.248 158 G CA -0.518 43.842 45.100 -1.234 0.000 0.822 158 G HN 0.363 nan 8.290 nan 0.000 0.579 159 L N -0.435 120.496 121.223 -0.487 0.000 2.217 159 L HA 0.161 4.526 4.340 0.042 0.000 0.211 159 L C 1.007 177.953 176.870 0.126 0.000 1.107 159 L CA 1.013 55.840 54.840 -0.022 0.000 0.783 159 L CB -0.205 41.888 42.059 0.056 0.000 0.919 159 L HN 0.202 nan 8.230 nan 0.000 0.442 160 K N -0.666 119.728 120.400 -0.009 0.000 2.156 160 K HA 0.225 4.571 4.320 0.042 0.000 0.254 160 K C 0.623 177.019 176.600 -0.340 0.000 0.950 160 K CA -0.580 55.678 56.287 -0.049 0.000 0.849 160 K CB 2.098 34.544 32.500 -0.090 0.000 1.100 160 K HN -0.178 nan 8.250 nan 0.000 0.434 161 R N 1.261 121.365 120.500 -0.660 0.000 2.127 161 R HA -0.124 4.241 4.340 0.042 0.000 0.238 161 R C 0.555 176.540 176.300 -0.526 0.000 1.134 161 R CA 1.615 57.090 56.100 -1.041 0.000 0.975 161 R CB 0.102 29.901 30.300 -0.834 0.000 0.865 161 R HN 0.491 nan 8.270 nan 0.000 0.447 162 N N 0.875 119.377 118.700 -0.330 0.000 2.322 162 N HA -0.004 4.761 4.740 0.042 0.000 0.194 162 N C -0.828 174.561 175.510 -0.201 0.000 1.126 162 N CA 0.250 53.164 53.050 -0.227 0.000 0.845 162 N CB 0.149 38.540 38.487 -0.161 0.000 0.976 162 N HN 0.161 nan 8.380 nan 0.000 0.475 163 D N 2.208 122.467 120.400 -0.235 0.000 2.414 163 D HA 0.078 4.743 4.640 0.042 0.000 0.242 163 D C -1.975 174.203 176.300 -0.204 0.000 1.129 163 D CA -0.939 52.932 54.000 -0.215 0.000 0.885 163 D CB 0.594 41.231 40.800 -0.272 0.000 1.198 163 D HN 0.127 nan 8.370 nan 0.000 0.437 164 P HA -0.005 nan 4.420 nan 0.000 0.264 164 P C -0.211 177.006 177.300 -0.139 0.000 1.183 164 P CA 0.163 63.187 63.100 -0.128 0.000 0.763 164 P CB 0.601 32.245 31.700 -0.093 0.000 0.807 165 L N 3.149 124.298 121.223 -0.123 0.000 2.334 165 L HA 0.327 4.692 4.340 0.042 0.000 0.277 165 L C 1.092 177.921 176.870 -0.068 0.000 1.075 165 L CA -0.650 54.118 54.840 -0.120 0.000 0.804 165 L CB 0.716 42.697 42.059 -0.128 0.000 1.174 165 L HN 0.241 nan 8.230 nan 0.000 0.438 166 K N 3.074 123.452 120.400 -0.036 0.000 2.172 166 K HA 0.454 4.799 4.320 0.042 0.000 0.276 166 K C -0.635 175.958 176.600 -0.011 0.000 1.013 166 K CA -0.578 55.713 56.287 0.006 0.000 0.913 166 K CB 1.275 33.818 32.500 0.071 0.000 1.055 166 K HN 0.451 nan 8.250 nan 0.000 0.461 167 R N 3.176 123.676 120.500 -0.001 0.000 2.360 167 R HA 0.403 4.768 4.340 0.042 0.000 0.318 167 R C -0.868 175.456 176.300 0.040 0.000 0.950 167 R CA -0.482 55.621 56.100 0.004 0.000 0.837 167 R CB 0.796 31.092 30.300 -0.006 0.000 1.165 167 R HN 0.364 nan 8.270 nan 0.000 0.458 168 L N 4.274 125.548 121.223 0.084 0.000 2.356 168 L HA 0.410 4.775 4.340 0.042 0.000 0.277 168 L C -0.583 176.348 176.870 0.103 0.000 0.996 168 L CA -1.224 53.675 54.840 0.098 0.000 0.822 168 L CB 1.811 43.952 42.059 0.136 0.000 1.256 168 L HN 0.351 nan 8.230 nan 0.000 0.413 169 L N 4.339 125.599 121.223 0.060 0.000 2.455 169 L HA 0.249 4.614 4.340 0.042 0.000 0.272 169 L C -0.574 176.317 176.870 0.035 0.000 1.174 169 L CA 0.604 55.472 54.840 0.046 0.000 0.869 169 L CB 0.367 42.446 42.059 0.034 0.000 1.130 169 L HN 0.415 nan 8.230 nan 0.000 0.474 170 L N 5.719 126.952 121.223 0.017 0.000 2.313 170 L HA 0.513 4.879 4.340 0.042 0.000 0.283 170 L C -0.068 176.800 176.870 -0.004 0.000 1.013 170 L CA -0.517 54.310 54.840 -0.022 0.000 0.816 170 L CB 1.412 43.417 42.059 -0.090 0.000 1.236 170 L HN 0.662 nan 8.230 nan 0.000 0.419 171 E N 0.801 121.016 120.200 0.024 0.000 2.281 171 E HA 0.259 4.634 4.350 0.042 0.000 0.257 171 E C -0.582 176.082 176.600 0.107 0.000 0.971 171 E CA -0.948 55.499 56.400 0.078 0.000 0.839 171 E CB 1.582 31.347 29.700 0.109 0.000 1.238 171 E HN 0.472 nan 8.360 nan 0.000 0.412 172 H N 0.242 119.350 119.070 0.063 0.000 3.192 172 H HA -0.095 4.487 4.556 0.042 0.000 0.295 172 H C 0.820 176.243 175.328 0.160 0.000 0.943 172 H CA 1.937 58.016 56.048 0.052 0.000 1.416 172 H CB 0.041 29.863 29.762 0.099 0.000 1.434 172 H HN 0.837 nan 8.280 nan 0.000 0.565 173 G N 4.541 113.165 108.800 -0.293 0.000 2.213 173 G HA2 -0.247 3.738 3.960 0.042 0.000 0.236 173 G HA3 -0.247 3.738 3.960 0.042 0.000 0.236 173 G C -0.019 174.886 174.900 0.009 0.000 0.991 173 G CA 0.162 45.172 45.100 -0.150 0.000 0.629 173 G HN 0.651 nan 8.290 nan 0.000 0.517 174 D N 0.422 120.826 120.400 0.007 0.000 2.414 174 D HA 0.479 5.144 4.640 0.042 0.000 0.242 174 D C 0.371 176.655 176.300 -0.027 0.000 1.129 174 D CA 0.375 54.379 54.000 0.006 0.000 0.885 174 D CB 1.749 42.535 40.800 -0.023 0.000 1.198 174 D HN 0.256 nan 8.370 nan 0.000 0.437 175 V N 2.432 122.327 119.914 -0.031 0.000 2.588 175 V HA 0.379 4.525 4.120 0.042 0.000 0.304 175 V C -0.067 175.947 176.094 -0.133 0.000 1.042 175 V CA -0.824 61.423 62.300 -0.089 0.000 0.877 175 V CB 2.175 33.925 31.823 -0.121 0.000 0.996 175 V HN 0.234 nan 8.190 nan 0.000 0.425 176 V N 4.974 124.802 119.914 -0.143 0.000 2.555 176 V HA 0.645 4.791 4.120 0.042 0.000 0.302 176 V C -0.473 175.590 176.094 -0.051 0.000 1.038 176 V CA -0.603 61.628 62.300 -0.115 0.000 0.887 176 V CB 2.057 33.753 31.823 -0.212 0.000 0.991 176 V HN 0.608 nan 8.190 nan 0.000 0.434 177 V N 4.222 124.114 119.914 -0.037 0.000 2.531 177 V HA 0.633 4.779 4.120 0.042 0.000 0.301 177 V C -0.934 175.182 176.094 0.037 0.000 1.034 177 V CA -0.602 61.614 62.300 -0.139 0.000 0.865 177 V CB 1.658 33.370 31.823 -0.185 0.000 0.995 177 V HN 1.053 nan 8.190 nan 0.000 0.424 178 W N 3.040 124.168 121.300 -0.287 0.000 3.033 178 W HA 0.985 5.665 4.660 0.035 0.000 0.336 178 W C -0.078 176.245 176.519 -0.328 0.000 1.173 178 W CA -0.453 56.769 57.345 -0.206 0.000 1.185 178 W CB 1.815 31.259 29.460 -0.027 0.000 1.425 178 W HN 0.936 nan 8.180 nan 0.000 0.536 179 G N 0.038 108.808 108.800 -0.051 0.000 2.342 179 G HA2 0.555 4.540 3.960 0.042 0.000 0.297 179 G HA3 0.555 4.540 3.960 0.042 0.000 0.297 179 G C 0.187 175.113 174.900 0.042 0.000 1.313 179 G CA 0.076 45.064 45.100 -0.187 0.000 0.830 179 G HN 1.948 nan 8.290 nan 0.000 0.506 180 G N -0.080 108.756 108.800 0.060 0.000 2.622 180 G HA2 -0.325 3.660 3.960 0.042 0.000 0.307 180 G HA3 -0.325 3.660 3.960 0.042 0.000 0.307 180 G C 1.109 176.002 174.900 -0.012 0.000 1.226 180 G CA 1.243 46.380 45.100 0.061 0.000 0.997 180 G HN 1.073 nan 8.290 nan 0.000 0.551 181 E N 0.863 121.046 120.200 -0.028 0.000 2.209 181 E HA -0.081 4.294 4.350 0.042 0.000 0.196 181 E C 2.626 179.040 176.600 -0.311 0.000 0.993 181 E CA 1.607 57.966 56.400 -0.069 0.000 0.819 181 E CB -0.205 29.488 29.700 -0.011 0.000 0.745 181 E HN 0.597 nan 8.360 nan 0.000 0.477 182 S N 0.120 115.540 115.700 -0.466 0.000 2.557 182 S HA 0.150 4.645 4.470 0.042 0.000 0.223 182 S C 1.449 175.809 174.600 -0.400 0.000 0.969 182 S CA -0.348 57.159 58.200 -1.154 0.000 0.927 182 S CB 0.478 63.240 63.200 -0.730 0.000 0.806 182 S HN -0.017 nan 8.310 nan 0.000 0.489 183 R N 2.077 122.515 120.500 -0.104 0.000 2.105 183 R HA 0.122 4.487 4.340 0.042 0.000 0.239 183 R C 1.390 177.807 176.300 0.195 0.000 1.135 183 R CA 1.579 57.726 56.100 0.078 0.000 0.967 183 R CB -0.863 29.428 30.300 -0.016 0.000 0.861 183 R HN 0.552 nan 8.270 nan 0.000 0.442 184 L N 0.106 121.414 121.223 0.142 0.000 2.700 184 L HA 0.273 4.638 4.340 0.042 0.000 0.234 184 L C -0.034 176.976 176.870 0.233 0.000 1.156 184 L CA -0.607 54.340 54.840 0.178 0.000 0.946 184 L CB -0.123 42.013 42.059 0.129 0.000 1.216 184 L HN 0.039 nan 8.230 nan 0.000 0.493 185 F N -0.417 119.499 119.950 -0.057 0.000 2.518 185 F HA 0.027 4.572 4.527 0.031 0.000 0.359 185 F C 0.681 176.294 175.800 -0.312 0.000 1.118 185 F CA -0.853 56.976 58.000 -0.285 0.000 1.287 185 F CB 0.362 38.965 39.000 -0.663 0.000 1.132 185 F HN -0.085 nan 8.300 nan 0.000 0.587 186 Y N 2.862 123.028 120.300 -0.223 0.000 2.497 186 Y HA 0.079 4.649 4.550 0.033 0.000 0.334 186 Y C 0.749 176.384 175.900 -0.441 0.000 1.199 186 Y CA 0.231 58.145 58.100 -0.311 0.000 1.425 186 Y CB 0.240 38.520 38.460 -0.301 0.000 1.291 186 Y HN 0.403 nan 8.280 nan 0.000 0.562 187 H N -0.023 118.816 119.070 -0.384 0.000 2.981 187 H HA 0.815 5.395 4.556 0.039 0.000 0.327 187 H C -0.766 174.326 175.328 -0.394 0.000 1.342 187 H CA -1.031 54.709 56.048 -0.513 0.000 1.123 187 H CB 1.486 30.923 29.762 -0.542 0.000 1.851 187 H HN 0.794 nan 8.280 nan 0.000 0.531 188 G N 0.002 108.645 108.800 -0.262 0.000 2.488 188 G HA2 0.429 4.415 3.960 0.042 0.000 0.301 188 G HA3 0.429 4.415 3.960 0.042 0.000 0.301 188 G C -1.957 172.996 174.900 0.087 0.000 1.339 188 G CA -0.729 44.356 45.100 -0.026 0.000 0.803 188 G HN 0.455 nan 8.290 nan 0.000 0.482 189 I N 1.098 121.766 120.570 0.164 0.000 2.499 189 I HA 0.312 4.507 4.170 0.042 0.000 0.288 189 I C 0.057 176.231 176.117 0.096 0.000 1.048 189 I CA -0.483 60.904 61.300 0.146 0.000 1.062 189 I CB 1.539 39.627 38.000 0.147 0.000 1.238 189 I HN 0.571 nan 8.210 nan 0.000 0.426 190 Q N 6.071 125.899 119.800 0.047 0.000 2.354 190 Q HA 0.273 4.638 4.340 0.042 0.000 0.244 190 Q C -2.198 173.827 176.000 0.043 0.000 0.969 190 Q CA -1.558 54.266 55.803 0.035 0.000 0.885 190 Q CB 0.227 28.973 28.738 0.014 0.000 1.241 190 Q HN 0.281 nan 8.270 nan 0.000 0.461 191 P HA -0.125 nan 4.420 nan 0.000 0.258 191 P C -0.796 176.528 177.300 0.040 0.000 1.172 191 P CA 0.209 63.343 63.100 0.057 0.000 0.762 191 P CB 0.209 31.932 31.700 0.039 0.000 0.764 192 L N 5.037 126.293 121.223 0.055 0.000 2.499 192 L HA 0.048 4.413 4.340 0.042 0.000 0.273 192 L C 0.626 177.508 176.870 0.020 0.000 1.195 192 L CA 0.488 55.340 54.840 0.020 0.000 0.882 192 L CB 0.001 42.082 42.059 0.037 0.000 1.133 192 L HN 0.176 nan 8.230 nan 0.000 0.483 193 K N 4.618 125.024 120.400 0.010 0.000 2.326 193 K HA 0.356 4.702 4.320 0.042 0.000 0.275 193 K C -0.052 176.559 176.600 0.020 0.000 1.018 193 K CA -0.008 56.289 56.287 0.016 0.000 0.962 193 K CB 0.874 33.384 32.500 0.017 0.000 0.953 193 K HN 0.759 nan 8.250 nan 0.000 0.475 194 A N 1.559 124.394 122.820 0.025 0.000 2.425 194 A HA 0.564 4.910 4.320 0.042 0.000 0.242 194 A C 0.661 178.273 177.584 0.046 0.000 1.077 194 A CA 0.766 52.822 52.037 0.032 0.000 0.781 194 A CB 0.216 19.236 19.000 0.033 0.000 1.020 194 A HN 0.758 nan 8.150 nan 0.000 0.494 195 G N -0.966 107.872 108.800 0.063 0.000 2.340 195 G HA2 0.481 4.466 3.960 0.042 0.000 0.299 195 G HA3 0.481 4.466 3.960 0.042 0.000 0.299 195 G C -1.581 173.417 174.900 0.163 0.000 1.291 195 G CA -0.408 44.754 45.100 0.103 0.000 0.841 195 G HN 1.255 nan 8.290 nan 0.000 0.500 196 F N 0.900 120.866 119.950 0.027 0.000 2.540 196 F HA 0.778 5.330 4.527 0.043 0.000 0.317 196 F C -0.734 175.100 175.800 0.057 0.000 1.104 196 F CA -0.736 57.282 58.000 0.029 0.000 0.913 196 F CB 2.186 41.188 39.000 0.004 0.000 1.170 196 F HN 0.623 nan 8.300 nan 0.000 0.450 197 H N 7.116 125.649 119.070 -0.895 0.000 2.759 197 H HA 0.348 4.930 4.556 0.043 0.000 0.354 197 H C -2.343 172.354 175.328 -1.052 0.000 1.074 197 H CA -2.056 53.574 56.048 -0.698 0.000 1.226 197 H CB 3.051 32.587 29.762 -0.377 0.000 1.648 197 H HN 0.380 nan 8.280 nan 0.000 0.529 198 P HA -0.065 nan 4.420 nan 0.000 0.222 198 P C 1.250 178.438 177.300 -0.187 0.000 1.147 198 P CA 0.687 63.544 63.100 -0.405 0.000 0.790 198 P CB 0.780 32.385 31.700 -0.157 0.000 0.780 199 L N -0.724 120.496 121.223 -0.005 0.000 2.357 199 L HA 0.063 4.429 4.340 0.042 0.000 0.211 199 L C 2.187 179.095 176.870 0.062 0.000 1.075 199 L CA 1.745 56.623 54.840 0.063 0.000 0.830 199 L CB -0.797 41.309 42.059 0.078 0.000 0.996 199 L HN 0.068 nan 8.230 nan 0.000 0.467 200 T N -4.220 110.355 114.554 0.035 0.000 3.044 200 T HA 0.209 4.584 4.350 0.042 0.000 0.260 200 T C 1.352 176.001 174.700 -0.086 0.000 1.019 200 T CA -0.260 61.846 62.100 0.009 0.000 0.921 200 T CB 0.696 69.527 68.868 -0.061 0.000 1.053 200 T HN 0.001 nan 8.240 nan 0.000 0.533 201 I N 2.190 122.632 120.570 -0.212 0.000 4.817 201 I HA -0.331 3.865 4.170 0.042 0.000 0.041 201 I C 0.634 176.624 176.117 -0.212 0.000 0.632 201 I CA 2.530 63.663 61.300 -0.278 0.000 0.510 201 I CB -2.001 35.974 38.000 -0.041 0.000 0.512 201 I HN 0.658 nan 8.210 nan 0.000 0.153 202 D N 0.867 121.206 120.400 -0.102 0.000 2.582 202 D HA 0.373 5.038 4.640 0.042 0.000 0.246 202 D C 0.226 176.467 176.300 -0.097 0.000 1.334 202 D CA 0.335 54.303 54.000 -0.053 0.000 0.805 202 D CB -0.268 40.534 40.800 0.002 0.000 1.087 202 D HN 0.720 nan 8.370 nan 0.000 0.499 203 C N -1.073 118.122 119.300 -0.175 0.000 3.285 203 C HA 0.846 5.331 4.460 0.042 0.000 0.320 203 C C -0.596 174.220 174.990 -0.289 0.000 1.411 203 C CA -1.225 57.644 59.018 -0.248 0.000 1.429 203 C CB 1.934 29.430 27.740 -0.407 0.000 1.812 203 C HN 0.265 nan 8.230 nan 0.000 0.454 204 R N 0.377 120.723 120.500 -0.256 0.000 2.514 204 R HA 0.676 5.041 4.340 0.042 0.000 0.301 204 R C -1.835 174.329 176.300 -0.227 0.000 0.962 204 R CA -0.305 55.675 56.100 -0.200 0.000 0.882 204 R CB 1.098 31.314 30.300 -0.139 0.000 1.143 204 R HN 0.848 nan 8.270 nan 0.000 0.452 205 Y N 1.606 121.931 120.300 0.041 0.000 2.487 205 Y HA 0.371 4.946 4.550 0.041 0.000 0.337 205 Y C 0.308 176.253 175.900 0.076 0.000 1.076 205 Y CA -0.731 57.419 58.100 0.085 0.000 1.115 205 Y CB 1.945 40.441 38.460 0.059 0.000 1.235 205 Y HN 0.559 nan 8.280 nan 0.000 0.468 206 N N 2.414 121.291 118.700 0.295 0.000 2.249 206 N HA 0.416 5.181 4.740 0.042 0.000 0.296 206 N C -2.170 173.371 175.510 0.052 0.000 1.051 206 N CA -0.436 52.701 53.050 0.146 0.000 0.815 206 N CB 1.464 40.069 38.487 0.196 0.000 1.487 206 N HN 0.701 nan 8.380 nan 0.000 0.475 207 L N 2.266 123.434 121.223 -0.092 0.000 2.287 207 L HA 0.397 4.762 4.340 0.042 0.000 0.287 207 L C -0.103 176.572 176.870 -0.326 0.000 1.022 207 L CA -0.556 54.097 54.840 -0.312 0.000 0.814 207 L CB 1.756 43.500 42.059 -0.525 0.000 1.217 207 L HN 0.441 nan 8.230 nan 0.000 0.420 208 T N 3.275 117.618 114.554 -0.353 0.000 2.821 208 T HA 0.494 4.869 4.350 0.042 0.000 0.307 208 T C -0.405 174.091 174.700 -0.341 0.000 1.034 208 T CA -0.261 61.692 62.100 -0.245 0.000 0.953 208 T CB 0.173 68.982 68.868 -0.099 0.000 0.968 208 T HN 0.088 nan 8.240 nan 0.000 0.462 209 F N 3.146 123.059 119.950 -0.061 0.000 2.404 209 F HA 0.618 5.169 4.527 0.041 0.000 0.345 209 F C 1.146 176.992 175.800 0.077 0.000 1.110 209 F CA -0.767 57.236 58.000 0.005 0.000 1.130 209 F CB 1.046 40.068 39.000 0.037 0.000 1.129 209 F HN 0.229 nan 8.300 nan 0.000 0.500 210 R N 1.008 121.649 120.500 0.236 0.000 2.799 210 R HA 0.319 4.684 4.340 0.042 0.000 0.270 210 R C -1.312 175.069 176.300 0.135 0.000 1.010 210 R CA -1.190 55.030 56.100 0.199 0.000 0.916 210 R CB 2.136 32.435 30.300 -0.002 0.000 1.228 210 R HN 0.556 nan 8.270 nan 0.000 0.469 211 Q N 1.087 120.993 119.800 0.178 0.000 2.390 211 Q HA 0.365 4.731 4.340 0.042 0.000 0.249 211 Q C -0.481 175.473 176.000 -0.076 0.000 0.996 211 Q CA -0.091 55.735 55.803 0.038 0.000 0.899 211 Q CB 1.544 30.352 28.738 0.117 0.000 1.216 211 Q HN 0.850 nan 8.270 nan 0.000 0.465 212 A N 3.277 125.977 122.820 -0.200 0.000 2.197 212 A HA 0.380 4.725 4.320 0.042 0.000 0.210 212 A C 0.686 178.145 177.584 -0.210 0.000 1.180 212 A CA 0.686 52.471 52.037 -0.419 0.000 0.846 212 A CB 0.493 18.893 19.000 -1.001 0.000 0.884 212 A HN 0.714 nan 8.150 nan 0.000 0.487 213 G N -0.778 107.973 108.800 -0.081 0.000 3.016 213 G HA2 0.549 4.534 3.960 0.042 0.000 0.270 213 G HA3 0.549 4.534 3.960 0.042 0.000 0.270 213 G C -0.633 174.280 174.900 0.022 0.000 1.352 213 G CA -0.505 44.598 45.100 0.004 0.000 1.060 213 G HN 0.009 nan 8.290 nan 0.000 0.538 214 K N 0.000 120.424 120.400 0.040 0.000 2.780 214 K HA 0.000 4.345 4.320 0.042 0.000 0.191 214 K CA 0.000 56.306 56.287 0.032 0.000 0.838 214 K CB 0.000 32.520 32.500 0.033 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543