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 3kno_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 2.895 123.298 120.400 0.005 0.000 2.436 2 K HA 0.493 4.813 4.320 -0.000 0.000 0.275 2 K C -0.171 176.424 176.600 -0.007 0.000 0.999 2 K CA -0.304 55.983 56.287 -0.000 0.000 0.980 2 K CB 0.783 33.283 32.500 0.000 0.000 0.919 2 K HN 0.547 nan 8.250 nan 0.000 0.484 3 V N -0.446 119.459 119.914 -0.014 0.000 2.932 3 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 3 V C -0.342 175.737 176.094 -0.025 0.000 1.147 3 V CA -1.198 61.088 62.300 -0.023 0.000 0.951 3 V CB 1.563 33.362 31.823 -0.038 0.000 1.031 3 V HN 0.655 nan 8.190 nan 0.000 0.426 4 I N 3.828 124.383 120.570 -0.024 0.000 2.472 4 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 4 I C -0.639 175.459 176.117 -0.031 0.000 1.016 4 I CA -0.445 60.842 61.300 -0.023 0.000 1.348 4 I CB 1.495 39.484 38.000 -0.019 0.000 1.417 4 I HN 0.473 nan 8.210 nan 0.000 0.521 5 L N 6.142 127.348 121.223 -0.029 0.000 2.295 5 L HA 0.330 4.670 4.340 -0.000 0.000 0.285 5 L C 0.735 177.587 176.870 -0.031 0.000 1.035 5 L CA 0.072 54.891 54.840 -0.034 0.000 0.806 5 L CB 1.218 43.259 42.059 -0.029 0.000 1.214 5 L HN 0.544 nan 8.230 nan 0.000 0.426 6 L N 0.200 121.400 121.223 -0.038 0.000 2.187 6 L HA 0.201 4.541 4.340 -0.000 0.000 0.197 6 L C 0.630 177.482 176.870 -0.030 0.000 1.090 6 L CA 0.315 55.135 54.840 -0.034 0.000 0.781 6 L CB -0.057 41.978 42.059 -0.041 0.000 0.956 6 L HN 0.578 nan 8.230 nan 0.000 0.463 7 E N 2.300 122.478 120.200 -0.036 0.000 2.227 7 E HA 0.207 4.557 4.350 -0.000 0.000 0.282 7 E C -2.356 174.232 176.600 -0.020 0.000 1.015 7 E CA -2.749 53.634 56.400 -0.028 0.000 0.823 7 E CB 0.907 30.586 29.700 -0.034 0.000 1.081 7 E HN -0.055 nan 8.360 nan 0.000 0.396 8 P HA 0.085 nan 4.420 nan 0.000 0.271 8 P C -0.891 176.412 177.300 0.005 0.000 1.216 8 P CA 0.104 63.202 63.100 -0.004 0.000 0.771 8 P CB 0.595 32.294 31.700 -0.002 0.000 0.864 9 L N 2.126 123.356 121.223 0.011 0.000 2.356 9 L HA 0.352 4.692 4.340 -0.000 0.000 0.277 9 L C 0.819 177.710 176.870 0.034 0.000 0.996 9 L CA -1.028 53.830 54.840 0.030 0.000 0.822 9 L CB 1.939 44.021 42.059 0.039 0.000 1.256 9 L HN 0.373 nan 8.230 nan 0.000 0.413 10 E N 2.839 123.062 120.200 0.039 0.000 2.425 10 E HA -0.047 4.303 4.350 -0.000 0.000 0.258 10 E C 0.376 177.005 176.600 0.048 0.000 1.151 10 E CA 0.717 57.139 56.400 0.036 0.000 0.958 10 E CB 0.824 30.544 29.700 0.034 0.000 0.968 10 E HN 0.724 nan 8.360 nan 0.000 0.451 11 N N 0.342 119.067 118.700 0.042 0.000 1.771 11 N HA -0.222 4.518 4.740 -0.000 0.000 0.206 11 N C -0.815 174.723 175.510 0.047 0.000 1.497 11 N CA 2.006 55.086 53.050 0.051 0.000 3.964 11 N CB -1.358 37.177 38.487 0.079 0.000 0.727 11 N HN 0.499 nan 8.380 nan 0.000 0.360 12 L N -3.780 117.470 121.223 0.044 0.000 2.973 12 L HA 0.771 5.111 4.340 -0.000 0.000 0.254 12 L C -0.109 176.774 176.870 0.021 0.000 0.947 12 L CA -0.316 54.543 54.840 0.032 0.000 1.064 12 L CB 1.325 43.407 42.059 0.038 0.000 1.534 12 L HN 0.372 nan 8.230 nan 0.000 0.504 13 G N 1.040 109.848 108.800 0.014 0.000 2.896 13 G HA2 0.629 4.589 3.960 -0.000 0.000 0.247 13 G HA3 0.629 4.589 3.960 -0.000 0.000 0.247 13 G C -1.456 173.445 174.900 0.002 0.000 1.187 13 G CA -0.148 44.956 45.100 0.007 0.000 0.837 13 G HN 0.691 nan 8.290 nan 0.000 0.559 14 D N -0.217 120.183 120.400 -0.000 0.000 5.791 14 D HA -0.123 4.517 4.640 -0.000 0.000 0.232 14 D C 0.642 176.938 176.300 -0.007 0.000 1.696 14 D CA 0.834 54.832 54.000 -0.003 0.000 1.436 14 D CB -1.044 39.755 40.800 -0.001 0.000 0.597 14 D HN 1.347 nan 8.370 nan 0.000 0.322 15 V N 1.154 121.062 119.914 -0.009 0.000 2.975 15 V HA 0.339 4.459 4.120 -0.000 0.000 0.300 15 V C 1.792 177.880 176.094 -0.011 0.000 1.186 15 V CA 1.701 63.994 62.300 -0.013 0.000 1.311 15 V CB 0.899 32.714 31.823 -0.013 0.000 0.917 15 V HN 1.522 nan 8.190 nan 0.000 0.512 16 G N 2.209 111.001 108.800 -0.013 0.000 2.458 16 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.237 16 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.237 16 G C 0.530 175.425 174.900 -0.009 0.000 1.113 16 G CA 0.817 45.910 45.100 -0.011 0.000 0.655 16 G HN 1.515 nan 8.290 nan 0.000 0.513 17 Q N 0.410 120.205 119.800 -0.008 0.000 2.386 17 Q HA 0.411 4.751 4.340 -0.000 0.000 0.282 17 Q C 0.101 176.096 176.000 -0.009 0.000 1.050 17 Q CA 0.560 56.359 55.803 -0.006 0.000 0.918 17 Q CB 0.697 29.432 28.738 -0.004 0.000 1.266 17 Q HN 0.517 nan 8.270 nan 0.000 0.423 18 V N 5.348 125.258 119.914 -0.006 0.000 2.446 18 V HA 0.182 4.302 4.120 -0.000 0.000 0.257 18 V C 0.046 176.137 176.094 -0.005 0.000 1.036 18 V CA -0.397 61.898 62.300 -0.008 0.000 1.196 18 V CB 0.562 32.381 31.823 -0.007 0.000 1.446 18 V HN 0.623 nan 8.190 nan 0.000 0.558 19 V N 1.883 121.794 119.914 -0.004 0.000 3.596 19 V HA 0.603 4.723 4.120 -0.000 0.000 0.288 19 V C -0.271 175.823 176.094 0.000 0.000 1.021 19 V CA 0.202 62.503 62.300 0.002 0.000 1.020 19 V CB 2.061 33.888 31.823 0.006 0.000 1.243 19 V HN 0.931 nan 8.190 nan 0.000 0.433 20 D N 0.337 120.742 120.400 0.009 0.000 2.602 20 D HA 0.571 5.211 4.640 -0.000 0.000 0.236 20 D C -0.919 175.400 176.300 0.032 0.000 1.209 20 D CA -0.069 53.938 54.000 0.012 0.000 0.831 20 D CB 1.785 42.593 40.800 0.012 0.000 1.478 20 D HN 0.750 nan 8.370 nan 0.000 0.438 21 V N -2.327 117.614 119.914 0.044 0.000 3.182 21 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 21 V C -0.085 176.066 176.094 0.095 0.000 1.240 21 V CA -1.331 61.026 62.300 0.094 0.000 1.063 21 V CB 0.894 32.830 31.823 0.189 0.000 1.076 21 V HN 0.543 nan 8.190 nan 0.000 0.446 22 K N 1.756 122.226 120.400 0.116 0.000 2.591 22 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 22 K C -1.935 174.727 176.600 0.103 0.000 0.964 22 K CA -0.152 56.190 56.287 0.092 0.000 1.014 22 K CB 0.192 32.741 32.500 0.081 0.000 0.877 22 K HN 0.557 nan 8.250 nan 0.000 0.502 23 P HA -0.133 nan 4.420 nan 0.000 0.215 23 P C 1.024 178.375 177.300 0.085 0.000 1.157 23 P CA 1.609 64.747 63.100 0.062 0.000 0.868 23 P CB 0.095 31.820 31.700 0.042 0.000 0.788 24 G N -1.524 107.328 108.800 0.086 0.000 2.475 24 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 24 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 24 G C 1.584 176.588 174.900 0.174 0.000 1.125 24 G CA 0.517 45.674 45.100 0.096 0.000 0.755 24 G HN 0.304 nan 8.290 nan 0.000 0.565 25 Y N 1.216 121.532 120.300 0.026 0.000 2.200 25 Y HA 0.018 4.568 4.550 -0.000 0.000 0.290 25 Y C 3.011 178.971 175.900 0.099 0.000 1.137 25 Y CA 0.813 58.938 58.100 0.042 0.000 1.163 25 Y CB 0.069 38.541 38.460 0.021 0.000 0.988 25 Y HN 0.306 nan 8.280 nan 0.000 0.518 26 A N 0.939 123.838 122.820 0.132 0.000 1.841 26 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 26 A C 2.080 179.695 177.584 0.052 0.000 1.195 26 A CA 1.591 53.636 52.037 0.012 0.000 0.611 26 A CB -0.701 18.298 19.000 -0.001 0.000 0.835 26 A HN 0.454 nan 8.150 nan 0.000 0.443 27 R N -0.343 120.197 120.500 0.067 0.000 2.293 27 R HA -0.005 4.335 4.340 -0.000 0.000 0.219 27 R C 0.464 176.811 176.300 0.079 0.000 1.091 27 R CA 1.070 57.204 56.100 0.057 0.000 1.004 27 R CB -0.100 30.229 30.300 0.048 0.000 0.865 27 R HN 0.444 nan 8.270 nan 0.000 0.469 28 N N -1.427 117.353 118.700 0.134 0.000 2.170 28 N HA 0.028 4.768 4.740 -0.000 0.000 0.222 28 N C -0.408 175.257 175.510 0.259 0.000 1.218 28 N CA 0.233 53.376 53.050 0.156 0.000 0.889 28 N CB 0.900 39.469 38.487 0.138 0.000 1.083 28 N HN 0.184 nan 8.380 nan 0.000 0.520 29 Y N -0.061 120.286 120.300 0.079 0.000 2.975 29 Y HA 0.250 4.800 4.550 -0.000 0.000 0.127 29 Y C 1.231 177.127 175.900 -0.006 0.000 0.925 29 Y CA -0.073 58.076 58.100 0.082 0.000 1.894 29 Y CB -0.389 38.214 38.460 0.238 0.000 1.270 29 Y HN -0.228 nan 8.280 nan 0.000 0.235 30 L N 1.065 122.289 121.223 0.002 0.000 2.357 30 L HA -0.235 4.105 4.340 -0.000 0.000 0.220 30 L C 1.550 178.330 176.870 -0.150 0.000 1.123 30 L CA 1.231 55.955 54.840 -0.194 0.000 0.782 30 L CB -0.562 41.360 42.059 -0.229 0.000 0.910 30 L HN 0.374 nan 8.230 nan 0.000 0.442 31 L N -1.009 120.165 121.223 -0.082 0.000 2.262 31 L HA 0.085 4.425 4.340 -0.000 0.000 0.197 31 L C -0.266 176.565 176.870 -0.065 0.000 1.073 31 L CA 1.234 56.037 54.840 -0.062 0.000 0.800 31 L CB -1.506 40.537 42.059 -0.025 0.000 0.987 31 L HN 0.003 nan 8.230 nan 0.000 0.470 32 P HA -0.104 nan 4.420 nan 0.000 0.218 32 P C 0.896 178.147 177.300 -0.081 0.000 1.149 32 P CA 1.216 64.290 63.100 -0.042 0.000 0.817 32 P CB 0.027 31.722 31.700 -0.008 0.000 0.785 33 R N -0.922 119.487 120.500 -0.152 0.000 2.335 33 R HA 0.223 4.563 4.340 -0.000 0.000 0.223 33 R C 0.922 177.116 176.300 -0.177 0.000 0.940 33 R CA 0.487 56.460 56.100 -0.212 0.000 1.086 33 R CB -0.666 29.367 30.300 -0.445 0.000 1.073 33 R HN 0.113 nan 8.270 nan 0.000 0.504 34 G N 1.856 110.580 108.800 -0.127 0.000 2.422 34 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.301 34 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.301 34 G C 0.512 175.347 174.900 -0.108 0.000 0.981 34 G CA 0.241 45.283 45.100 -0.097 0.000 0.994 34 G HN 0.375 nan 8.290 nan 0.000 0.514 35 L N -1.208 119.929 121.223 -0.143 0.000 2.607 35 L HA 0.576 4.916 4.340 -0.000 0.000 0.228 35 L C 1.360 178.170 176.870 -0.099 0.000 1.123 35 L CA 0.695 55.456 54.840 -0.131 0.000 0.890 35 L CB -0.229 41.719 42.059 -0.184 0.000 1.103 35 L HN 0.727 nan 8.230 nan 0.000 0.468 36 A N -1.058 121.709 122.820 -0.089 0.000 2.526 36 A HA 0.708 5.028 4.320 -0.000 0.000 0.306 36 A C -1.604 175.947 177.584 -0.056 0.000 1.088 36 A CA -0.461 51.535 52.037 -0.069 0.000 0.600 36 A CB 1.097 20.049 19.000 -0.078 0.000 1.423 36 A HN -0.249 nan 8.150 nan 0.000 0.582 37 V N -0.360 119.527 119.914 -0.044 0.000 3.147 37 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 37 V C -1.155 174.924 176.094 -0.026 0.000 1.302 37 V CA -0.708 61.572 62.300 -0.032 0.000 1.015 37 V CB 1.737 33.544 31.823 -0.026 0.000 1.086 37 V HN 0.915 nan 8.190 nan 0.000 0.437 38 L N 2.228 123.440 121.223 -0.019 0.000 2.559 38 L HA 0.292 4.632 4.340 -0.000 0.000 0.274 38 L C 1.328 178.191 176.870 -0.011 0.000 1.205 38 L CA 0.750 55.583 54.840 -0.013 0.000 0.907 38 L CB -0.058 41.997 42.059 -0.007 0.000 1.153 38 L HN 0.865 nan 8.230 nan 0.000 0.490 39 A N 2.107 124.921 122.820 -0.010 0.000 2.626 39 A HA 0.165 4.485 4.320 -0.000 0.000 0.238 39 A C 0.912 178.493 177.584 -0.005 0.000 1.641 39 A CA -0.010 52.022 52.037 -0.008 0.000 1.449 39 A CB -1.616 17.380 19.000 -0.007 0.000 0.888 39 A HN 0.775 nan 8.150 nan 0.000 0.628 40 T N -2.644 111.907 114.554 -0.005 0.000 2.834 40 T HA 0.220 4.570 4.350 -0.000 0.000 0.298 40 T C 0.767 175.465 174.700 -0.004 0.000 0.966 40 T CA -0.036 62.062 62.100 -0.004 0.000 1.141 40 T CB 0.796 69.662 68.868 -0.004 0.000 0.905 40 T HN 0.571 nan 8.240 nan 0.000 0.535 41 E N 1.941 122.140 120.200 -0.003 0.000 2.164 41 E HA -0.280 4.070 4.350 -0.000 0.000 0.206 41 E C 2.208 178.806 176.600 -0.003 0.000 1.032 41 E CA 1.763 58.162 56.400 -0.002 0.000 0.832 41 E CB -0.278 29.421 29.700 -0.001 0.000 0.742 41 E HN 0.836 nan 8.360 nan 0.000 0.460 42 S N 0.712 116.410 115.700 -0.003 0.000 2.389 42 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 42 S C 1.659 176.257 174.600 -0.004 0.000 1.048 42 S CA 1.946 60.144 58.200 -0.003 0.000 1.117 42 S CB -0.291 62.907 63.200 -0.003 0.000 1.020 42 S HN 0.264 nan 8.310 nan 0.000 0.430 43 N N 1.103 119.799 118.700 -0.006 0.000 2.354 43 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 43 N C 1.692 177.198 175.510 -0.007 0.000 1.021 43 N CA 0.781 53.826 53.050 -0.007 0.000 0.887 43 N CB -0.745 37.736 38.487 -0.009 0.000 0.974 43 N HN 0.343 nan 8.380 nan 0.000 0.437 44 L N 2.173 123.393 121.223 -0.006 0.000 2.042 44 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 44 L C 2.273 179.140 176.870 -0.005 0.000 1.076 44 L CA 1.805 56.642 54.840 -0.006 0.000 0.749 44 L CB -0.336 41.720 42.059 -0.004 0.000 0.893 44 L HN 0.243 nan 8.230 nan 0.000 0.432 45 K N -1.555 118.843 120.400 -0.004 0.000 2.186 45 K HA 0.091 4.411 4.320 -0.000 0.000 0.202 45 K C 1.936 178.534 176.600 -0.004 0.000 1.052 45 K CA 0.960 57.245 56.287 -0.003 0.000 0.965 45 K CB -0.561 31.937 32.500 -0.003 0.000 0.746 45 K HN 0.190 nan 8.250 nan 0.000 0.457 46 A N 2.372 125.189 122.820 -0.004 0.000 1.978 46 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 46 A C 2.205 179.786 177.584 -0.005 0.000 1.170 46 A CA 1.503 53.537 52.037 -0.005 0.000 0.636 46 A CB -0.659 18.338 19.000 -0.006 0.000 0.810 46 A HN 0.480 nan 8.150 nan 0.000 0.448 47 L N -1.164 120.056 121.223 -0.006 0.000 2.093 47 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 47 L C 2.262 179.129 176.870 -0.005 0.000 1.085 47 L CA 1.841 56.677 54.840 -0.006 0.000 0.755 47 L CB -0.383 41.671 42.059 -0.007 0.000 0.904 47 L HN 0.239 nan 8.230 nan 0.000 0.435 48 E N 0.796 120.994 120.200 -0.004 0.000 2.086 48 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 48 E C 2.231 178.830 176.600 -0.002 0.000 1.012 48 E CA 1.573 57.971 56.400 -0.003 0.000 0.812 48 E CB -0.551 29.147 29.700 -0.002 0.000 0.743 48 E HN 0.711 nan 8.360 nan 0.000 0.453 49 A N 1.308 124.127 122.820 -0.003 0.000 1.859 49 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 49 A C 2.213 179.796 177.584 -0.002 0.000 1.198 49 A CA 2.053 54.088 52.037 -0.002 0.000 0.629 49 A CB -0.675 18.324 19.000 -0.002 0.000 0.830 49 A HN 0.190 nan 8.150 nan 0.000 0.446 50 R N -0.874 119.624 120.500 -0.003 0.000 2.170 50 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 50 R C 1.825 178.124 176.300 -0.002 0.000 1.145 50 R CA 1.386 57.485 56.100 -0.003 0.000 0.984 50 R CB -0.391 29.905 30.300 -0.005 0.000 0.869 50 R HN 0.504 nan 8.270 nan 0.000 0.455 51 I N 0.821 121.390 120.570 -0.002 0.000 2.330 51 I HA -0.203 3.967 4.170 -0.000 0.000 0.229 51 I C 2.413 178.531 176.117 0.001 0.000 1.063 51 I CA 1.210 62.509 61.300 -0.001 0.000 1.367 51 I CB -1.347 36.652 38.000 -0.001 0.000 1.158 51 I HN 0.187 nan 8.210 nan 0.000 0.411 52 R N 2.135 122.635 120.500 0.000 0.000 2.261 52 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 52 R C 1.545 177.845 176.300 0.001 0.000 1.141 52 R CA 1.447 57.547 56.100 0.001 0.000 1.001 52 R CB -0.738 29.562 30.300 -0.000 0.000 0.866 52 R HN 0.327 nan 8.270 nan 0.000 0.468 53 A N 0.744 123.564 122.820 0.001 0.000 2.302 53 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 53 A C 1.280 178.866 177.584 0.004 0.000 1.243 53 A CA 0.242 52.280 52.037 0.002 0.000 0.856 53 A CB 0.015 19.016 19.000 0.001 0.000 0.893 53 A HN 0.530 nan 8.150 nan 0.000 0.491 54 Q N -2.026 117.777 119.800 0.005 0.000 1.983 54 Q HA 0.433 4.773 4.340 -0.000 0.000 0.204 54 Q C 0.721 176.727 176.000 0.010 0.000 0.789 54 Q CA 0.626 56.434 55.803 0.008 0.000 1.007 54 Q CB 0.451 29.193 28.738 0.006 0.000 1.229 54 Q HN 0.456 nan 8.270 nan 0.000 0.431 55 A N 0.733 123.557 122.820 0.007 0.000 1.999 55 A HA 0.056 4.376 4.320 -0.000 0.000 0.200 55 A C 1.705 179.292 177.584 0.004 0.000 1.363 55 A CA 0.638 52.679 52.037 0.007 0.000 0.844 55 A CB 0.029 19.031 19.000 0.004 0.000 0.954 55 A HN 0.284 nan 8.150 nan 0.000 0.481 56 K N -1.119 119.282 120.400 0.002 0.000 2.361 56 K HA 0.116 4.436 4.320 -0.000 0.000 0.196 56 K C 1.497 178.097 176.600 0.000 0.000 1.039 56 K CA 0.404 56.691 56.287 -0.001 0.000 1.001 56 K CB 0.146 32.645 32.500 -0.001 0.000 0.795 56 K HN 0.081 nan 8.250 nan 0.000 0.495 57 R N 0.843 121.347 120.500 0.006 0.000 2.128 57 R HA 0.072 4.412 4.340 -0.000 0.000 0.211 57 R C 2.323 178.634 176.300 0.019 0.000 1.067 57 R CA 0.743 56.849 56.100 0.010 0.000 1.010 57 R CB -0.897 29.410 30.300 0.011 0.000 0.922 57 R HN 0.318 nan 8.270 nan 0.000 0.457 58 L N 0.518 121.755 121.223 0.025 0.000 2.046 58 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 58 L C 1.860 178.751 176.870 0.035 0.000 1.077 58 L CA 2.249 57.118 54.840 0.049 0.000 0.747 58 L CB -0.756 41.330 42.059 0.045 0.000 0.896 58 L HN 0.053 nan 8.230 nan 0.000 0.432 59 A N -1.169 121.652 122.820 0.002 0.000 2.259 59 A HA 0.040 4.360 4.320 -0.000 0.000 0.208 59 A C 1.967 179.525 177.584 -0.043 0.000 1.201 59 A CA 0.801 52.818 52.037 -0.034 0.000 0.824 59 A CB -0.637 18.348 19.000 -0.024 0.000 0.838 59 A HN 0.564 nan 8.150 nan 0.000 0.485 60 E N 0.154 120.341 120.200 -0.021 0.000 2.250 60 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 60 E C 1.893 178.478 176.600 -0.026 0.000 0.986 60 E CA 0.789 57.178 56.400 -0.018 0.000 0.849 60 E CB 0.016 29.715 29.700 -0.001 0.000 0.797 60 E HN 0.501 nan 8.360 nan 0.000 0.482 61 R N 0.174 120.657 120.500 -0.029 0.000 2.057 61 R HA 0.139 4.479 4.340 -0.000 0.000 0.224 61 R C 2.074 178.280 176.300 -0.157 0.000 1.136 61 R CA 1.268 57.350 56.100 -0.031 0.000 0.968 61 R CB -0.461 29.888 30.300 0.083 0.000 0.863 61 R HN -0.029 nan 8.270 nan 0.000 0.433 62 K N 0.760 120.957 120.400 -0.339 0.000 2.585 62 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 62 K C 1.426 177.916 176.600 -0.183 0.000 1.037 62 K CA 0.849 56.890 56.287 -0.409 0.000 0.964 62 K CB 0.009 32.226 32.500 -0.471 0.000 0.787 62 K HN 0.235 nan 8.250 nan 0.000 0.488 63 A N 0.625 123.375 122.820 -0.116 0.000 2.016 63 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 63 A C 1.457 179.015 177.584 -0.044 0.000 1.162 63 A CA 0.902 52.901 52.037 -0.063 0.000 0.662 63 A CB 0.012 18.988 19.000 -0.040 0.000 0.812 63 A HN 0.238 nan 8.150 nan 0.000 0.450 64 E N -0.331 119.843 120.200 -0.043 0.000 2.474 64 E HA 0.261 4.611 4.350 -0.000 0.000 0.195 64 E C 1.881 178.483 176.600 0.004 0.000 1.039 64 E CA 0.685 57.081 56.400 -0.006 0.000 0.881 64 E CB -0.117 29.596 29.700 0.021 0.000 0.970 64 E HN 0.538 nan 8.360 nan 0.000 0.486 65 A N 1.633 124.427 122.820 -0.044 0.000 1.832 65 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 65 A C 1.835 179.417 177.584 -0.004 0.000 1.200 65 A CA 1.058 53.075 52.037 -0.033 0.000 0.610 65 A CB -0.273 18.665 19.000 -0.103 0.000 0.842 65 A HN 0.006 nan 8.150 nan 0.000 0.444 66 E N 0.301 120.486 120.200 -0.025 0.000 2.331 66 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 66 E C 1.350 177.949 176.600 -0.001 0.000 1.008 66 E CA 0.833 57.226 56.400 -0.013 0.000 0.843 66 E CB -0.339 29.348 29.700 -0.022 0.000 0.761 66 E HN 0.614 nan 8.360 nan 0.000 0.507 67 R N -0.043 120.458 120.500 0.002 0.000 2.568 67 R HA 0.326 4.666 4.340 -0.000 0.000 0.288 67 R C 0.801 177.113 176.300 0.019 0.000 1.077 67 R CA -0.018 56.087 56.100 0.007 0.000 1.102 67 R CB 0.305 30.608 30.300 0.005 0.000 1.278 67 R HN -0.018 nan 8.270 nan 0.000 0.560 68 L N -0.037 121.204 121.223 0.031 0.000 3.443 68 L HA 0.182 4.521 4.340 -0.000 0.000 0.358 68 L C 0.149 177.053 176.870 0.056 0.000 1.338 68 L CA -0.029 54.839 54.840 0.048 0.000 0.905 68 L CB 0.287 42.405 42.059 0.099 0.000 1.317 68 L HN -0.043 nan 8.230 nan 0.000 0.602 69 K N -0.886 119.532 120.400 0.031 0.000 3.183 69 K HA 0.095 4.415 4.320 -0.000 0.000 0.233 69 K C 0.541 177.148 176.600 0.011 0.000 2.202 69 K CA 0.292 56.596 56.287 0.028 0.000 1.490 69 K CB 0.151 32.671 32.500 0.034 0.000 2.493 69 K HN 0.078 nan 8.250 nan 0.000 0.551 70 E N 1.936 122.140 120.200 0.007 0.000 2.333 70 E HA -0.136 4.214 4.350 -0.000 0.000 0.200 70 E C 1.905 178.505 176.600 -0.000 0.000 1.010 70 E CA 1.751 58.152 56.400 0.002 0.000 0.841 70 E CB 0.048 29.747 29.700 -0.001 0.000 0.757 70 E HN 0.630 nan 8.360 nan 0.000 0.508 71 I N -3.867 116.702 120.570 -0.001 0.000 3.739 71 I HA 0.081 4.251 4.170 -0.000 0.000 0.272 71 I C 1.272 177.379 176.117 -0.017 0.000 1.167 71 I CA -0.245 61.051 61.300 -0.007 0.000 1.386 71 I CB 0.253 38.249 38.000 -0.006 0.000 1.490 71 I HN -0.131 nan 8.210 nan 0.000 0.452 72 L N 2.587 123.799 121.223 -0.019 0.000 3.029 72 L HA 0.377 4.717 4.340 -0.000 0.000 0.231 72 L C 0.676 177.529 176.870 -0.027 0.000 1.327 72 L CA 0.769 55.584 54.840 -0.042 0.000 1.166 72 L CB -0.279 41.745 42.059 -0.057 0.000 1.532 72 L HN 0.562 nan 8.230 nan 0.000 0.473 73 E N -0.383 119.808 120.200 -0.015 0.000 2.879 73 E HA -0.084 4.266 4.350 -0.000 0.000 0.206 73 E C 1.251 177.849 176.600 -0.003 0.000 0.969 73 E CA 0.555 56.954 56.400 -0.001 0.000 1.496 73 E CB 0.304 30.012 29.700 0.012 0.000 1.454 73 E HN 0.556 nan 8.360 nan 0.000 0.750 74 N N 1.201 119.899 118.700 -0.004 0.000 2.289 74 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 74 N C 0.893 176.400 175.510 -0.005 0.000 1.016 74 N CA 0.401 53.450 53.050 -0.001 0.000 0.872 74 N CB -0.302 38.184 38.487 -0.000 0.000 0.973 74 N HN 0.110 nan 8.380 nan 0.000 0.433 75 L N 0.778 121.990 121.223 -0.017 0.000 2.473 75 L HA 0.153 4.493 4.340 -0.000 0.000 0.268 75 L C 1.250 178.107 176.870 -0.021 0.000 1.215 75 L CA 0.721 55.544 54.840 -0.027 0.000 0.823 75 L CB 0.705 42.725 42.059 -0.066 0.000 1.099 75 L HN 0.492 nan 8.230 nan 0.000 0.483 76 T N -0.507 114.041 114.554 -0.009 0.000 3.125 76 T HA 0.327 4.677 4.350 -0.000 0.000 0.252 76 T C 0.434 175.145 174.700 0.017 0.000 0.981 76 T CA 0.185 62.289 62.100 0.007 0.000 1.069 76 T CB -0.632 68.250 68.868 0.022 0.000 1.091 76 T HN 0.433 nan 8.240 nan 0.000 0.460 77 L N 1.753 123.002 121.223 0.044 0.000 2.238 77 L HA -0.134 4.206 4.340 -0.000 0.000 0.416 77 L C -0.199 176.720 176.870 0.081 0.000 1.004 77 L CA -0.014 54.889 54.840 0.104 0.000 1.106 77 L CB -1.315 40.832 42.059 0.146 0.000 0.159 77 L HN 0.359 nan 8.230 nan 0.000 0.549 78 T N 3.488 118.091 114.554 0.081 0.000 2.950 78 T HA 0.782 5.132 4.350 -0.000 0.000 0.288 78 T C -0.234 174.487 174.700 0.036 0.000 1.035 78 T CA -0.621 61.509 62.100 0.050 0.000 1.028 78 T CB 1.670 70.562 68.868 0.041 0.000 1.109 78 T HN 0.344 nan 8.240 nan 0.000 0.514 79 I N 4.071 124.650 120.570 0.015 0.000 2.382 79 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 79 I C -2.188 173.927 176.117 -0.003 0.000 1.002 79 I CA -3.734 57.566 61.300 -0.000 0.000 1.135 79 I CB 1.254 39.242 38.000 -0.021 0.000 1.288 79 I HN 0.321 nan 8.210 nan 0.000 0.448 80 P HA 0.040 nan 4.420 nan 0.000 0.254 80 P C 0.276 177.575 177.300 -0.002 0.000 1.467 80 P CA 0.343 63.441 63.100 -0.003 0.000 1.281 80 P CB 0.259 31.954 31.700 -0.009 0.000 1.754 81 V N 3.653 123.570 119.914 0.005 0.000 3.815 81 V HA 0.302 4.422 4.120 -0.000 0.000 0.269 81 V C 1.103 177.210 176.094 0.022 0.000 0.928 81 V CA -0.172 62.136 62.300 0.013 0.000 0.912 81 V CB -0.298 31.538 31.823 0.021 0.000 1.227 81 V HN 0.494 nan 8.190 nan 0.000 0.404 82 R N -0.591 119.938 120.500 0.049 0.000 3.172 82 R HA 0.576 4.916 4.340 -0.000 0.000 0.259 82 R C -0.878 175.514 176.300 0.153 0.000 1.618 82 R CA 0.613 56.742 56.100 0.049 0.000 1.047 82 R CB 0.618 30.911 30.300 -0.013 0.000 1.438 82 R HN 0.985 nan 8.270 nan 0.000 0.427 83 A N 1.608 124.551 122.820 0.205 0.000 4.367 83 A HA 0.931 5.251 4.320 -0.000 0.000 0.174 83 A C -0.706 177.078 177.584 0.333 0.000 0.690 83 A CA -0.469 51.835 52.037 0.446 0.000 0.856 83 A CB 0.949 20.092 19.000 0.238 0.000 1.848 83 A HN 0.784 nan 8.150 nan 0.000 0.887 84 G N -0.674 108.246 108.800 0.201 0.000 1.980 84 G HA2 0.528 4.488 3.960 -0.000 0.000 0.298 84 G HA3 0.528 4.488 3.960 -0.000 0.000 0.298 84 G C -0.324 174.604 174.900 0.047 0.000 1.505 84 G CA 0.741 45.913 45.100 0.121 0.000 1.158 84 G HN 0.863 nan 8.290 nan 0.000 0.557 85 E N -0.316 119.907 120.200 0.039 0.000 2.926 85 E HA -0.300 4.050 4.350 -0.000 0.000 0.368 85 E C 1.912 178.520 176.600 0.014 0.000 1.421 85 E CA 2.625 59.037 56.400 0.020 0.000 1.160 85 E CB -1.575 28.130 29.700 0.008 0.000 1.665 85 E HN 1.032 nan 8.360 nan 0.000 0.531 86 T N -0.222 114.329 114.554 -0.006 0.000 3.555 86 T HA 0.200 4.550 4.350 -0.000 0.000 0.201 86 T C 0.549 175.230 174.700 -0.032 0.000 0.850 86 T CA 0.094 62.190 62.100 -0.006 0.000 1.646 86 T CB -0.136 68.728 68.868 -0.008 0.000 1.774 86 T HN 0.091 nan 8.240 nan 0.000 0.447 87 K N 2.181 122.539 120.400 -0.070 0.000 2.510 87 K HA 0.026 4.346 4.320 -0.000 0.000 0.272 87 K C 0.400 176.877 176.600 -0.205 0.000 1.025 87 K CA 0.182 56.392 56.287 -0.129 0.000 1.134 87 K CB -0.268 32.126 32.500 -0.176 0.000 0.827 87 K HN 0.404 nan 8.250 nan 0.000 0.485 88 I N 2.693 123.179 120.570 -0.141 0.000 3.640 88 I HA 0.055 4.225 4.170 -0.000 0.000 0.288 88 I C 1.390 177.390 176.117 -0.196 0.000 1.248 88 I CA -0.157 61.098 61.300 -0.074 0.000 0.911 88 I CB 0.034 38.050 38.000 0.026 0.000 1.533 88 I HN 0.530 nan 8.210 nan 0.000 0.686 89 Y N 0.378 120.678 120.300 -0.001 0.000 2.697 89 Y HA 0.238 4.788 4.550 -0.000 0.000 0.268 89 Y C 2.047 177.944 175.900 -0.005 0.000 1.092 89 Y CA 0.302 58.401 58.100 -0.002 0.000 1.304 89 Y CB -0.745 37.714 38.460 -0.002 0.000 1.446 89 Y HN 0.543 nan 8.280 nan 0.000 0.491 90 G N 0.390 109.300 108.800 0.183 0.000 3.284 90 G HA2 0.311 4.271 3.960 -0.000 0.000 0.236 90 G HA3 0.311 4.271 3.960 -0.000 0.000 0.236 90 G C -0.022 174.905 174.900 0.045 0.000 1.158 90 G CA 0.376 45.527 45.100 0.086 0.000 0.774 90 G HN 0.404 nan 8.290 nan 0.000 0.545 91 S N -2.165 113.559 115.700 0.040 0.000 3.614 91 S HA -0.204 4.266 4.470 -0.000 0.000 0.757 91 S C -0.353 174.239 174.600 -0.012 0.000 1.888 91 S CA 0.051 58.254 58.200 0.006 0.000 1.860 91 S CB -0.672 62.528 63.200 0.001 0.000 0.338 91 S HN 1.534 nan 8.310 nan 0.000 0.991 92 V N 2.221 122.109 119.914 -0.044 0.000 2.709 92 V HA 0.901 5.021 4.120 -0.000 0.000 0.308 92 V C 0.291 176.344 176.094 -0.068 0.000 1.062 92 V CA 0.942 63.205 62.300 -0.062 0.000 0.901 92 V CB 1.816 33.580 31.823 -0.099 0.000 1.003 92 V HN 2.171 nan 8.190 nan 0.000 0.425 93 T N 2.991 117.514 114.554 -0.051 0.000 2.584 93 T HA 0.716 5.066 4.350 -0.000 0.000 0.273 93 T C 1.164 175.842 174.700 -0.036 0.000 0.978 93 T CA 0.173 62.248 62.100 -0.042 0.000 1.159 93 T CB 0.912 69.766 68.868 -0.023 0.000 1.556 93 T HN 1.293 nan 8.240 nan 0.000 0.472 94 A N 1.268 124.074 122.820 -0.023 0.000 1.829 94 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 94 A C 2.098 179.669 177.584 -0.022 0.000 1.207 94 A CA 1.571 53.596 52.037 -0.021 0.000 0.622 94 A CB -1.243 17.751 19.000 -0.011 0.000 0.846 94 A HN 0.716 nan 8.150 nan 0.000 0.447 95 K N 0.146 120.537 120.400 -0.016 0.000 2.520 95 K HA -0.172 4.148 4.320 -0.000 0.000 0.198 95 K C 0.921 177.510 176.600 -0.017 0.000 1.045 95 K CA 1.524 57.802 56.287 -0.015 0.000 0.934 95 K CB -0.419 32.075 32.500 -0.010 0.000 0.766 95 K HN 0.594 nan 8.250 nan 0.000 0.483 96 D N -0.157 120.230 120.400 -0.022 0.000 2.527 96 D HA 0.069 4.709 4.640 -0.000 0.000 0.249 96 D C 2.062 178.346 176.300 -0.027 0.000 1.029 96 D CA 0.311 54.296 54.000 -0.025 0.000 0.951 96 D CB -0.376 40.405 40.800 -0.031 0.000 1.093 96 D HN 0.026 nan 8.370 nan 0.000 0.464 97 I N 1.710 122.258 120.570 -0.036 0.000 2.163 97 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 97 I C 2.465 178.568 176.117 -0.024 0.000 1.085 97 I CA 1.115 62.395 61.300 -0.034 0.000 1.347 97 I CB -0.336 37.638 38.000 -0.043 0.000 1.044 97 I HN -0.076 nan 8.210 nan 0.000 0.408 98 A N 0.607 123.409 122.820 -0.030 0.000 1.869 98 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 98 A C 2.098 179.672 177.584 -0.017 0.000 1.203 98 A CA 2.254 54.272 52.037 -0.032 0.000 0.638 98 A CB -0.744 18.235 19.000 -0.035 0.000 0.831 98 A HN 0.364 nan 8.150 nan 0.000 0.450 99 E N -0.069 120.123 120.200 -0.014 0.000 2.028 99 E HA -0.119 4.231 4.350 -0.000 0.000 0.217 99 E C 1.596 178.197 176.600 0.002 0.000 1.039 99 E CA 1.560 57.955 56.400 -0.008 0.000 0.882 99 E CB -0.627 29.067 29.700 -0.011 0.000 0.794 99 E HN 0.559 nan 8.360 nan 0.000 0.488 100 A N -0.133 122.688 122.820 0.002 0.000 3.004 100 A HA 0.192 4.512 4.320 -0.000 0.000 0.254 100 A C 0.738 178.357 177.584 0.059 0.000 1.857 100 A CA 0.403 52.450 52.037 0.017 0.000 1.460 100 A CB -0.668 18.336 19.000 0.006 0.000 0.963 100 A HN 0.288 nan 8.150 nan 0.000 0.624 101 L N -1.789 119.475 121.223 0.067 0.000 3.756 101 L HA 0.215 4.555 4.340 -0.000 0.000 0.396 101 L C 0.863 177.775 176.870 0.070 0.000 0.950 101 L CA 1.400 56.292 54.840 0.087 0.000 1.666 101 L CB -0.080 41.984 42.059 0.008 0.000 2.391 101 L HN 0.075 nan 8.230 nan 0.000 0.600 102 S N -0.011 115.712 115.700 0.037 0.000 2.855 102 S HA 0.455 4.925 4.470 -0.000 0.000 0.249 102 S C 0.890 175.502 174.600 0.020 0.000 1.033 102 S CA -0.379 57.836 58.200 0.023 0.000 1.038 102 S CB 0.349 63.547 63.200 -0.004 0.000 0.960 102 S HN 0.329 nan 8.310 nan 0.000 0.548 103 R N 0.214 120.728 120.500 0.023 0.000 3.001 103 R HA 0.229 4.569 4.340 -0.000 0.000 0.160 103 R C 1.135 177.419 176.300 -0.026 0.000 0.830 103 R CA -0.153 55.946 56.100 -0.002 0.000 1.363 103 R CB -0.167 30.128 30.300 -0.008 0.000 1.669 103 R HN 0.274 nan 8.270 nan 0.000 0.553 104 Q N 0.679 120.457 119.800 -0.036 0.000 2.282 104 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 104 Q C 0.049 175.833 176.000 -0.361 0.000 0.915 104 Q CA 0.567 56.278 55.803 -0.152 0.000 0.949 104 Q CB 0.368 29.031 28.738 -0.124 0.000 1.035 104 Q HN 0.375 nan 8.270 nan 0.000 0.484 105 H N -2.985 116.077 119.070 -0.014 0.000 3.723 105 H HA 0.085 4.641 4.556 -0.000 0.000 0.254 105 H C 0.524 175.844 175.328 -0.014 0.000 1.097 105 H CA 0.602 56.642 56.048 -0.013 0.000 1.170 105 H CB 0.778 30.530 29.762 -0.016 0.000 1.378 105 H HN 0.299 nan 8.280 nan 0.000 0.834 106 G N 2.124 110.973 108.800 0.083 0.000 2.371 106 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.299 106 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.299 106 G C -0.140 174.788 174.900 0.046 0.000 1.014 106 G CA 0.758 45.885 45.100 0.045 0.000 1.097 106 G HN 0.179 nan 8.290 nan 0.000 0.512 107 V N 0.988 120.930 119.914 0.047 0.000 2.357 107 V HA 0.338 4.458 4.120 -0.000 0.000 0.281 107 V C 0.936 177.020 176.094 -0.017 0.000 1.015 107 V CA -0.372 61.936 62.300 0.013 0.000 0.827 107 V CB 1.177 32.998 31.823 -0.003 0.000 1.018 107 V HN 0.490 nan 8.190 nan 0.000 0.432 108 T N 5.599 120.143 114.554 -0.018 0.000 2.781 108 T HA 0.095 4.445 4.350 -0.000 0.000 0.270 108 T C -0.287 174.368 174.700 -0.075 0.000 1.022 108 T CA 1.153 63.234 62.100 -0.032 0.000 1.144 108 T CB 0.009 68.867 68.868 -0.017 0.000 1.039 108 T HN 0.470 nan 8.240 nan 0.000 0.494 109 I N 2.191 122.707 120.570 -0.089 0.000 2.692 109 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 109 I C -1.093 174.937 176.117 -0.146 0.000 1.200 109 I CA -0.977 60.224 61.300 -0.165 0.000 1.036 109 I CB 2.216 40.126 38.000 -0.150 0.000 1.258 109 I HN 0.632 nan 8.210 nan 0.000 0.421 110 D N 9.016 129.277 120.400 -0.230 0.000 2.374 110 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 110 D C -2.058 174.197 176.300 -0.076 0.000 1.229 110 D CA -1.426 52.511 54.000 -0.105 0.000 0.895 110 D CB 1.320 42.111 40.800 -0.015 0.000 1.046 110 D HN 0.271 nan 8.370 nan 0.000 0.498 111 P HA 0.031 nan 4.420 nan 0.000 0.237 111 P C -0.552 176.749 177.300 0.001 0.000 1.701 111 P CA 0.228 63.313 63.100 -0.025 0.000 0.955 111 P CB 0.216 31.905 31.700 -0.018 0.000 1.937 112 K N 0.399 120.809 120.400 0.017 0.000 2.183 112 K HA 0.148 4.468 4.320 -0.000 0.000 0.312 112 K C 0.576 177.224 176.600 0.080 0.000 1.317 112 K CA -0.607 55.708 56.287 0.046 0.000 0.753 112 K CB -0.071 32.463 32.500 0.056 0.000 3.418 112 K HN -0.057 nan 8.250 nan 0.000 1.162 113 R N 3.027 123.604 120.500 0.129 0.000 4.874 113 R HA 0.085 4.425 4.340 -0.000 0.000 0.173 113 R C -0.449 176.017 176.300 0.277 0.000 2.034 113 R CA 0.572 56.767 56.100 0.158 0.000 1.630 113 R CB -0.863 29.507 30.300 0.116 0.000 1.372 113 R HN 0.241 nan 8.270 nan 0.000 0.843 114 L N 1.142 122.483 121.223 0.197 0.000 3.218 114 L HA 0.296 4.636 4.340 -0.000 0.000 0.279 114 L C 0.184 177.122 176.870 0.112 0.000 1.287 114 L CA 0.155 55.114 54.840 0.198 0.000 1.024 114 L CB 0.799 42.876 42.059 0.030 0.000 1.409 114 L HN 0.591 nan 8.230 nan 0.000 0.580 115 A N 0.410 123.289 122.820 0.098 0.000 2.839 115 A HA -0.160 4.160 4.320 -0.000 0.000 0.290 115 A C -0.696 176.923 177.584 0.059 0.000 1.436 115 A CA 0.481 52.560 52.037 0.070 0.000 0.731 115 A CB -1.700 17.340 19.000 0.068 0.000 1.068 115 A HN 0.281 nan 8.150 nan 0.000 0.457 116 L N 0.105 121.360 121.223 0.052 0.000 2.362 116 L HA 1.042 5.382 4.340 -0.000 0.000 0.271 116 L C -0.230 176.661 176.870 0.034 0.000 1.002 116 L CA 0.381 55.245 54.840 0.039 0.000 0.818 116 L CB 1.720 43.796 42.059 0.028 0.000 1.298 116 L HN 1.113 nan 8.230 nan 0.000 0.420 117 E N 2.480 122.699 120.200 0.030 0.000 2.331 117 E HA 0.249 4.599 4.350 -0.000 0.000 0.263 117 E C -1.448 175.167 176.600 0.025 0.000 1.224 117 E CA -1.060 55.356 56.400 0.027 0.000 0.898 117 E CB 0.506 30.225 29.700 0.031 0.000 1.591 117 E HN 0.532 nan 8.360 nan 0.000 0.463 118 K N 1.860 122.274 120.400 0.023 0.000 2.411 118 K HA -0.092 4.228 4.320 -0.000 0.000 0.253 118 K C -1.905 174.706 176.600 0.019 0.000 1.049 118 K CA 0.643 56.943 56.287 0.022 0.000 1.111 118 K CB -0.543 31.974 32.500 0.028 0.000 0.795 118 K HN 0.502 nan 8.250 nan 0.000 0.468 119 P HA -0.148 nan 4.420 nan 0.000 0.265 119 P C 1.227 178.526 177.300 -0.002 0.000 1.167 119 P CA 0.354 63.451 63.100 -0.005 0.000 0.760 119 P CB 0.442 32.141 31.700 -0.002 0.000 0.783 120 I N 1.679 122.228 120.570 -0.036 0.000 2.265 120 I HA -0.129 4.041 4.170 -0.000 0.000 0.225 120 I C 1.160 177.279 176.117 0.004 0.000 1.061 120 I CA 0.776 62.053 61.300 -0.038 0.000 1.357 120 I CB -0.523 37.347 38.000 -0.216 0.000 1.150 120 I HN 0.463 nan 8.210 nan 0.000 0.402 121 K N 1.265 121.653 120.400 -0.020 0.000 3.549 121 K HA -0.163 4.157 4.320 -0.000 0.000 0.275 121 K C -0.453 176.161 176.600 0.023 0.000 1.060 121 K CA 0.280 56.567 56.287 -0.001 0.000 0.812 121 K CB -0.363 32.136 32.500 -0.002 0.000 1.374 121 K HN 0.444 nan 8.250 nan 0.000 0.455 122 E N -0.231 119.996 120.200 0.045 0.000 1.894 122 E HA 0.503 4.853 4.350 -0.000 0.000 0.215 122 E C -1.455 175.219 176.600 0.124 0.000 1.642 122 E CA -0.508 55.949 56.400 0.095 0.000 1.032 122 E CB 0.944 30.747 29.700 0.171 0.000 1.625 122 E HN 0.152 nan 8.360 nan 0.000 0.591 123 L N 0.098 121.429 121.223 0.180 0.000 2.565 123 L HA 0.706 5.046 4.340 -0.000 0.000 0.261 123 L C 0.255 177.246 176.870 0.201 0.000 0.932 123 L CA 0.028 54.977 54.840 0.181 0.000 0.878 123 L CB 2.081 44.197 42.059 0.095 0.000 1.333 123 L HN 0.837 nan 8.230 nan 0.000 0.409 124 G N 1.884 110.844 108.800 0.267 0.000 2.553 124 G HA2 0.131 4.091 3.960 -0.000 0.000 0.106 124 G HA3 0.131 4.091 3.960 -0.000 0.000 0.106 124 G C -1.778 173.217 174.900 0.157 0.000 1.126 124 G CA -0.553 44.625 45.100 0.130 0.000 1.075 124 G HN 0.343 nan 8.290 nan 0.000 0.472 125 E N 0.375 120.545 120.200 -0.050 0.000 2.176 125 E HA 0.646 4.996 4.350 -0.000 0.000 0.267 125 E C -1.763 174.722 176.600 -0.190 0.000 0.893 125 E CA -0.442 55.956 56.400 -0.004 0.000 0.761 125 E CB 1.812 31.490 29.700 -0.035 0.000 1.133 125 E HN 0.413 nan 8.360 nan 0.000 0.409 126 Y N 0.350 120.655 120.300 0.008 0.000 2.329 126 Y HA 0.297 4.847 4.550 -0.000 0.000 0.328 126 Y C 0.111 176.016 175.900 0.008 0.000 0.992 126 Y CA -0.924 57.181 58.100 0.008 0.000 1.151 126 Y CB 1.458 39.923 38.460 0.008 0.000 1.150 126 Y HN 0.135 nan 8.280 nan 0.000 0.450 127 V N 5.086 125.068 119.914 0.112 0.000 2.686 127 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 127 V C 0.196 176.341 176.094 0.085 0.000 1.057 127 V CA -0.474 61.872 62.300 0.076 0.000 1.012 127 V CB 1.232 33.078 31.823 0.038 0.000 1.006 127 V HN 0.704 nan 8.190 nan 0.000 0.477 128 L N 2.032 123.295 121.223 0.068 0.000 2.218 128 L HA 0.795 5.135 4.340 -0.000 0.000 0.243 128 L C 0.081 176.990 176.870 0.065 0.000 1.132 128 L CA -0.423 54.457 54.840 0.066 0.000 1.052 128 L CB 1.988 44.081 42.059 0.057 0.000 1.599 128 L HN 0.716 nan 8.230 nan 0.000 0.468 129 T N -2.520 112.083 114.554 0.082 0.000 2.641 129 T HA 0.544 4.894 4.350 -0.000 0.000 0.278 129 T C -2.266 172.561 174.700 0.211 0.000 1.295 129 T CA -0.098 62.068 62.100 0.110 0.000 1.102 129 T CB 0.989 69.906 68.868 0.083 0.000 1.820 129 T HN 0.608 nan 8.240 nan 0.000 0.444 130 Y N 0.979 121.290 120.300 0.019 0.000 3.059 130 Y HA 0.386 4.936 4.550 -0.000 0.000 0.429 130 Y C -1.814 174.106 175.900 0.034 0.000 1.063 130 Y CA 0.143 58.256 58.100 0.022 0.000 1.396 130 Y CB -0.109 38.361 38.460 0.017 0.000 1.791 130 Y HN 1.115 nan 8.280 nan 0.000 0.520 131 K N 1.554 121.257 120.400 -1.161 0.000 6.995 131 K HA -0.066 4.254 4.320 -0.000 0.000 0.597 131 K C -2.933 173.476 176.600 -0.318 0.000 2.558 131 K CA 0.744 56.539 56.287 -0.820 0.000 2.005 131 K CB -0.907 31.372 32.500 -0.368 0.000 2.517 131 K HN 0.332 nan 8.250 nan 0.000 0.266 132 P HA -0.019 nan 4.420 nan 0.000 0.211 132 P C 0.063 177.270 177.300 -0.156 0.000 1.191 132 P CA 1.272 64.243 63.100 -0.214 0.000 0.909 132 P CB -0.107 31.347 31.700 -0.410 0.000 0.770 133 H N -0.890 118.117 119.070 -0.105 0.000 1.891 133 H HA 0.185 4.741 4.556 -0.000 0.000 0.317 133 H C -1.830 173.453 175.328 -0.074 0.000 1.932 133 H CA -1.602 54.403 56.048 -0.072 0.000 1.369 133 H CB -2.636 27.090 29.762 -0.060 0.000 1.690 133 H HN -0.067 nan 8.280 nan 0.000 0.527 134 P HA -0.130 nan 4.420 nan 0.000 0.266 134 P C 0.046 177.352 177.300 0.010 0.000 1.162 134 P CA 0.738 63.858 63.100 0.033 0.000 0.758 134 P CB 0.524 32.233 31.700 0.015 0.000 0.774 135 E N 1.607 121.811 120.200 0.006 0.000 3.638 135 E HA 0.364 4.714 4.350 -0.000 0.000 0.289 135 E C -0.174 176.444 176.600 0.029 0.000 1.464 135 E CA -0.351 56.054 56.400 0.010 0.000 1.396 135 E CB 0.101 29.814 29.700 0.022 0.000 1.303 135 E HN 0.200 nan 8.360 nan 0.000 0.785 136 V N 1.131 121.081 119.914 0.060 0.000 3.266 136 V HA 0.167 4.287 4.120 -0.000 0.000 0.246 136 V C -2.828 173.312 176.094 0.076 0.000 0.914 136 V CA -1.388 60.955 62.300 0.073 0.000 1.015 136 V CB 1.514 33.403 31.823 0.110 0.000 0.975 136 V HN 0.287 nan 8.190 nan 0.000 0.512 137 P HA 0.322 nan 4.420 nan 0.000 0.264 137 P C -0.446 176.877 177.300 0.038 0.000 1.229 137 P CA 0.641 63.769 63.100 0.046 0.000 0.780 137 P CB 0.196 31.916 31.700 0.034 0.000 0.808 138 I N 3.949 124.543 120.570 0.040 0.000 2.405 138 I HA 0.150 4.320 4.170 -0.000 0.000 0.280 138 I C 1.168 177.303 176.117 0.030 0.000 1.027 138 I CA -0.721 60.593 61.300 0.023 0.000 1.161 138 I CB 1.127 39.130 38.000 0.005 0.000 1.300 138 I HN 0.367 nan 8.210 nan 0.000 0.463 139 Q N 6.588 126.408 119.800 0.034 0.000 2.870 139 Q HA 0.502 4.842 4.340 -0.000 0.000 0.193 139 Q C -0.997 175.036 176.000 0.054 0.000 1.148 139 Q CA -0.251 55.585 55.803 0.055 0.000 1.212 139 Q CB 1.085 29.853 28.738 0.051 0.000 1.290 139 Q HN 0.470 nan 8.270 nan 0.000 0.686 140 L N -1.071 120.202 121.223 0.083 0.000 2.902 140 L HA 0.387 4.727 4.340 -0.000 0.000 0.261 140 L C -2.010 174.923 176.870 0.105 0.000 0.928 140 L CA -0.146 54.734 54.840 0.067 0.000 1.024 140 L CB 2.075 44.151 42.059 0.029 0.000 1.629 140 L HN 0.749 nan 8.230 nan 0.000 0.478 141 K N 3.877 124.323 120.400 0.077 0.000 2.235 141 K HA 0.703 5.023 4.320 -0.000 0.000 0.266 141 K C -0.932 175.700 176.600 0.055 0.000 0.980 141 K CA -0.880 55.463 56.287 0.093 0.000 0.849 141 K CB 1.990 34.534 32.500 0.073 0.000 1.098 141 K HN 0.447 nan 8.250 nan 0.000 0.445 142 V N 2.983 122.937 119.914 0.067 0.000 2.415 142 V HA 0.007 4.127 4.120 -0.000 0.000 0.267 142 V C 0.846 176.963 176.094 0.038 0.000 1.042 142 V CA -0.241 62.071 62.300 0.021 0.000 1.000 142 V CB 0.464 32.301 31.823 0.023 0.000 1.015 142 V HN 0.792 nan 8.190 nan 0.000 0.478 143 S N 3.789 119.502 115.700 0.022 0.000 2.782 143 S HA 0.297 4.767 4.470 -0.000 0.000 0.237 143 S C 0.928 175.547 174.600 0.033 0.000 1.491 143 S CA 0.931 59.146 58.200 0.025 0.000 1.304 143 S CB 0.233 63.443 63.200 0.015 0.000 0.598 143 S HN 1.240 nan 8.310 nan 0.000 0.401 144 V N -4.878 115.054 119.914 0.029 0.000 6.822 144 V HA 0.223 4.343 4.120 -0.000 0.000 0.118 144 V C -0.525 175.585 176.094 0.027 0.000 0.978 144 V CA -0.652 61.671 62.300 0.037 0.000 0.760 144 V CB -0.931 30.915 31.823 0.039 0.000 1.396 144 V HN 0.815 nan 8.190 nan 0.000 0.657 145 V N 1.266 121.194 119.914 0.023 0.000 3.726 145 V HA 0.280 4.400 4.120 -0.000 0.000 0.523 145 V C 0.044 176.142 176.094 0.007 0.000 0.682 145 V CA 1.524 63.832 62.300 0.013 0.000 2.072 145 V CB -1.660 30.167 31.823 0.007 0.000 2.478 145 V HN 2.836 nan 8.190 nan 0.000 0.514 146 A N 0.000 122.823 122.820 0.004 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486