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 3kit_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 KVSVV 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 2.072 122.482 120.400 0.016 0.000 2.382 2 K HA 0.636 4.956 4.320 0.000 0.000 0.275 2 K C 0.048 176.653 176.600 0.008 0.000 1.009 2 K CA -0.107 56.188 56.287 0.013 0.000 0.970 2 K CB 1.029 33.535 32.500 0.009 0.000 0.934 2 K HN 0.526 nan 8.250 nan 0.000 0.479 3 V N -0.485 119.432 119.914 0.006 0.000 3.048 3 V HA 0.502 4.622 4.120 0.000 0.000 0.303 3 V C -0.349 175.742 176.094 -0.006 0.000 1.214 3 V CA -1.175 61.122 62.300 -0.005 0.000 0.984 3 V CB 1.624 33.439 31.823 -0.014 0.000 1.054 3 V HN 0.593 nan 8.190 nan 0.000 0.430 4 I N 3.664 124.226 120.570 -0.012 0.000 2.365 4 I HA 0.422 4.592 4.170 0.000 0.000 0.291 4 I C 0.329 176.435 176.117 -0.019 0.000 1.004 4 I CA -0.342 60.951 61.300 -0.012 0.000 1.311 4 I CB 1.486 39.478 38.000 -0.012 0.000 1.401 4 I HN 0.571 nan 8.210 nan 0.000 0.491 5 L N 5.878 127.092 121.223 -0.014 0.000 2.777 5 L HA 0.478 4.818 4.340 0.000 0.000 0.195 5 L C 0.464 177.321 176.870 -0.022 0.000 1.190 5 L CA -0.211 54.618 54.840 -0.018 0.000 0.933 5 L CB 0.355 42.411 42.059 -0.005 0.000 1.758 5 L HN 0.591 nan 8.230 nan 0.000 0.515 6 L N -2.095 119.115 121.223 -0.021 0.000 3.364 6 L HA 0.147 4.487 4.340 0.000 0.000 0.221 6 L C -0.774 176.086 176.870 -0.015 0.000 1.648 6 L CA -0.779 54.048 54.840 -0.022 0.000 1.676 6 L CB 0.174 42.213 42.059 -0.034 0.000 1.712 6 L HN 0.236 nan 8.230 nan 0.000 0.559 7 E N 3.903 124.091 120.200 -0.019 0.000 2.603 7 E HA 0.036 4.386 4.350 0.000 0.000 0.242 7 E C -2.247 174.355 176.600 0.004 0.000 1.083 7 E CA -0.856 55.539 56.400 -0.008 0.000 0.950 7 E CB -0.209 29.485 29.700 -0.011 0.000 0.952 7 E HN 0.057 nan 8.360 nan 0.000 0.498 8 P HA -0.076 nan 4.420 nan 0.000 0.267 8 P C -0.721 176.597 177.300 0.031 0.000 1.201 8 P CA 0.185 63.295 63.100 0.017 0.000 0.775 8 P CB 0.745 32.452 31.700 0.012 0.000 0.854 9 L N -0.655 120.593 121.223 0.043 0.000 2.218 9 L HA 0.544 4.885 4.340 0.000 0.000 0.243 9 L C 0.392 177.293 176.870 0.052 0.000 1.132 9 L CA -0.953 53.924 54.840 0.060 0.000 1.052 9 L CB -0.118 42.000 42.059 0.097 0.000 1.599 9 L HN 0.247 nan 8.230 nan 0.000 0.468 10 E N 0.440 120.675 120.200 0.057 0.000 2.266 10 E HA 0.186 4.536 4.350 0.000 0.000 0.277 10 E C -0.157 176.468 176.600 0.042 0.000 1.018 10 E CA -0.018 56.407 56.400 0.040 0.000 0.840 10 E CB 1.027 30.746 29.700 0.031 0.000 1.082 10 E HN 0.597 nan 8.360 nan 0.000 0.395 11 N N 1.432 120.149 118.700 0.029 0.000 2.857 11 N HA -0.261 4.479 4.740 0.000 0.000 0.242 11 N C -0.958 174.574 175.510 0.037 0.000 0.983 11 N CA 1.817 54.883 53.050 0.026 0.000 0.934 11 N CB -1.175 37.323 38.487 0.019 0.000 1.115 11 N HN 0.465 nan 8.380 nan 0.000 0.593 12 L N -5.499 115.752 121.223 0.047 0.000 2.849 12 L HA 0.785 5.125 4.340 0.000 0.000 0.256 12 L C 0.123 177.022 176.870 0.048 0.000 0.951 12 L CA -0.419 54.452 54.840 0.052 0.000 1.003 12 L CB 1.598 43.704 42.059 0.078 0.000 1.408 12 L HN -0.010 nan 8.230 nan 0.000 0.463 13 G N 0.144 108.963 108.800 0.032 0.000 2.731 13 G HA2 0.588 4.548 3.960 0.000 0.000 0.309 13 G HA3 0.588 4.548 3.960 0.000 0.000 0.309 13 G C -1.588 173.321 174.900 0.016 0.000 1.273 13 G CA -0.353 44.762 45.100 0.026 0.000 0.798 13 G HN 0.639 nan 8.290 nan 0.000 0.509 14 D N -0.048 120.359 120.400 0.011 0.000 5.148 14 D HA -0.126 4.514 4.640 0.000 0.000 0.234 14 D C 1.026 177.327 176.300 0.002 0.000 1.348 14 D CA 0.965 54.968 54.000 0.005 0.000 1.228 14 D CB -0.955 39.848 40.800 0.004 0.000 0.664 14 D HN 1.342 nan 8.370 nan 0.000 0.328 15 V N 0.848 120.760 119.914 -0.002 0.000 3.378 15 V HA 0.216 4.336 4.120 0.000 0.000 0.289 15 V C 1.946 178.036 176.094 -0.006 0.000 1.269 15 V CA 1.068 63.365 62.300 -0.006 0.000 1.372 15 V CB 0.280 32.097 31.823 -0.009 0.000 1.017 15 V HN 1.468 nan 8.190 nan 0.000 0.518 16 G N 0.770 109.565 108.800 -0.008 0.000 2.256 16 G HA2 -0.370 3.590 3.960 0.000 0.000 0.279 16 G HA3 -0.370 3.590 3.960 0.000 0.000 0.279 16 G C 0.400 175.298 174.900 -0.004 0.000 0.998 16 G CA 1.169 46.265 45.100 -0.007 0.000 0.720 16 G HN 1.444 nan 8.290 nan 0.000 0.521 17 Q N -0.085 119.714 119.800 -0.001 0.000 2.256 17 Q HA 0.512 4.853 4.340 0.000 0.000 0.254 17 Q C 0.024 176.027 176.000 0.004 0.000 0.916 17 Q CA -0.660 55.145 55.803 0.002 0.000 0.932 17 Q CB 1.263 30.004 28.738 0.005 0.000 1.207 17 Q HN 0.112 nan 8.270 nan 0.000 0.426 18 V N 4.434 124.351 119.914 0.004 0.000 2.583 18 V HA 0.381 4.501 4.120 0.000 0.000 0.287 18 V C -0.304 175.797 176.094 0.012 0.000 1.051 18 V CA -0.166 62.137 62.300 0.006 0.000 1.010 18 V CB 1.412 33.237 31.823 0.005 0.000 0.988 18 V HN 0.604 nan 8.190 nan 0.000 0.478 19 V N 5.075 124.999 119.914 0.016 0.000 2.789 19 V HA 0.464 4.584 4.120 0.000 0.000 0.300 19 V C -1.332 174.779 176.094 0.029 0.000 1.184 19 V CA -0.794 61.520 62.300 0.024 0.000 0.930 19 V CB 2.370 34.212 31.823 0.032 0.000 1.041 19 V HN 1.071 nan 8.190 nan 0.000 0.430 20 D N 5.823 126.241 120.400 0.031 0.000 2.256 20 D HA 0.616 5.256 4.640 0.000 0.000 0.250 20 D C 0.073 176.405 176.300 0.053 0.000 1.093 20 D CA -0.141 53.880 54.000 0.035 0.000 0.882 20 D CB 2.040 42.855 40.800 0.026 0.000 1.185 20 D HN 0.771 nan 8.370 nan 0.000 0.437 21 V N -1.003 118.952 119.914 0.069 0.000 3.119 21 V HA 0.578 4.698 4.120 0.000 0.000 0.311 21 V C -0.340 175.811 176.094 0.095 0.000 1.259 21 V CA -1.447 60.918 62.300 0.108 0.000 1.067 21 V CB 1.236 33.173 31.823 0.190 0.000 1.123 21 V HN 0.497 nan 8.190 nan 0.000 0.463 22 K N 1.241 121.711 120.400 0.117 0.000 2.276 22 K HA 0.345 4.665 4.320 0.000 0.000 0.283 22 K C -1.954 174.712 176.600 0.110 0.000 1.044 22 K CA -1.301 55.039 56.287 0.088 0.000 0.944 22 K CB 1.391 33.928 32.500 0.063 0.000 1.012 22 K HN 0.453 nan 8.250 nan 0.000 0.472 23 P HA -0.271 nan 4.420 nan 0.000 0.217 23 P C 1.285 178.635 177.300 0.084 0.000 1.158 23 P CA 1.571 64.709 63.100 0.063 0.000 0.887 23 P CB 0.113 31.839 31.700 0.042 0.000 0.792 24 G N -1.592 107.262 108.800 0.089 0.000 2.529 24 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 24 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 24 G C 1.582 176.588 174.900 0.178 0.000 1.177 24 G CA 1.033 46.195 45.100 0.103 0.000 0.773 24 G HN 0.304 nan 8.290 nan 0.000 0.573 25 Y N 1.544 121.863 120.300 0.032 0.000 2.114 25 Y HA -0.077 4.473 4.550 0.000 0.000 0.284 25 Y C 3.122 179.086 175.900 0.107 0.000 1.143 25 Y CA 1.275 59.408 58.100 0.055 0.000 1.135 25 Y CB -0.088 38.389 38.460 0.027 0.000 0.980 25 Y HN 0.300 nan 8.280 nan 0.000 0.499 26 A N 0.604 123.463 122.820 0.065 0.000 1.858 26 A HA -0.229 4.091 4.320 0.000 0.000 0.216 26 A C 2.261 179.833 177.584 -0.020 0.000 1.190 26 A CA 1.814 53.822 52.037 -0.050 0.000 0.617 26 A CB -0.886 18.110 19.000 -0.007 0.000 0.827 26 A HN 0.507 nan 8.150 nan 0.000 0.443 27 R N -0.649 119.867 120.500 0.026 0.000 2.083 27 R HA -0.113 4.227 4.340 0.000 0.000 0.237 27 R C 0.867 177.188 176.300 0.035 0.000 1.137 27 R CA 1.692 57.807 56.100 0.025 0.000 0.951 27 R CB -0.170 30.151 30.300 0.036 0.000 0.851 27 R HN 0.512 nan 8.270 nan 0.000 0.434 28 N N -1.365 117.382 118.700 0.078 0.000 2.236 28 N HA -0.030 4.710 4.740 0.000 0.000 0.196 28 N C 0.065 175.676 175.510 0.168 0.000 1.114 28 N CA 0.313 53.424 53.050 0.101 0.000 0.859 28 N CB 0.859 39.411 38.487 0.109 0.000 0.982 28 N HN 0.269 nan 8.380 nan 0.000 0.493 29 Y N 0.185 120.467 120.300 -0.029 0.000 3.312 29 Y HA 0.262 4.812 4.550 0.000 0.000 0.180 29 Y C 1.804 177.616 175.900 -0.147 0.000 0.891 29 Y CA -0.017 58.049 58.100 -0.055 0.000 1.762 29 Y CB -0.349 38.111 38.460 -0.000 0.000 1.441 29 Y HN -0.258 nan 8.280 nan 0.000 0.362 30 L N 0.479 121.564 121.223 -0.230 0.000 1.944 30 L HA -0.285 4.055 4.340 0.000 0.000 0.218 30 L C 2.271 179.005 176.870 -0.227 0.000 1.075 30 L CA 2.070 56.721 54.840 -0.314 0.000 0.767 30 L CB -1.120 40.759 42.059 -0.301 0.000 0.890 30 L HN 0.305 nan 8.230 nan 0.000 0.434 31 L N -0.476 120.660 121.223 -0.144 0.000 2.013 31 L HA -0.185 4.155 4.340 0.000 0.000 0.212 31 L C -0.067 176.742 176.870 -0.101 0.000 1.073 31 L CA 1.933 56.712 54.840 -0.101 0.000 0.753 31 L CB -1.647 40.375 42.059 -0.062 0.000 0.890 31 L HN 0.212 nan 8.230 nan 0.000 0.432 32 P HA -0.125 nan 4.420 nan 0.000 0.217 32 P C 0.973 178.200 177.300 -0.123 0.000 1.150 32 P CA 1.284 64.332 63.100 -0.087 0.000 0.832 32 P CB 0.027 31.692 31.700 -0.058 0.000 0.787 33 R N -1.061 119.315 120.500 -0.205 0.000 2.356 33 R HA 0.274 4.614 4.340 0.000 0.000 0.234 33 R C 0.939 177.130 176.300 -0.183 0.000 0.929 33 R CA 0.454 56.415 56.100 -0.232 0.000 1.084 33 R CB -0.615 29.434 30.300 -0.418 0.000 1.105 33 R HN 0.098 nan 8.270 nan 0.000 0.515 34 G N 1.413 110.127 108.800 -0.143 0.000 2.283 34 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 34 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 34 G C 0.461 175.294 174.900 -0.112 0.000 1.029 34 G CA 0.163 45.199 45.100 -0.107 0.000 0.840 34 G HN 0.367 nan 8.290 nan 0.000 0.505 35 L N -1.202 119.932 121.223 -0.148 0.000 2.640 35 L HA 0.611 4.951 4.340 0.000 0.000 0.230 35 L C 1.193 178.004 176.870 -0.098 0.000 1.123 35 L CA 0.651 55.414 54.840 -0.127 0.000 0.900 35 L CB -0.281 41.675 42.059 -0.171 0.000 1.146 35 L HN 0.750 nan 8.230 nan 0.000 0.484 36 A N -0.877 121.886 122.820 -0.094 0.000 2.456 36 A HA 0.704 5.024 4.320 0.000 0.000 0.294 36 A C -1.542 176.005 177.584 -0.061 0.000 1.057 36 A CA -0.427 51.567 52.037 -0.071 0.000 0.623 36 A CB 1.226 20.180 19.000 -0.078 0.000 1.338 36 A HN -0.230 nan 8.150 nan 0.000 0.464 37 V N -0.177 119.710 119.914 -0.045 0.000 3.188 37 V HA 0.469 4.589 4.120 0.000 0.000 0.305 37 V C -0.632 175.446 176.094 -0.027 0.000 1.232 37 V CA -0.671 61.608 62.300 -0.036 0.000 1.043 37 V CB 2.095 33.901 31.823 -0.029 0.000 1.068 37 V HN 0.849 nan 8.190 nan 0.000 0.439 38 L N 2.240 123.450 121.223 -0.021 0.000 2.410 38 L HA 0.345 4.685 4.340 0.000 0.000 0.273 38 L C 0.983 177.847 176.870 -0.010 0.000 1.152 38 L CA -0.006 54.826 54.840 -0.014 0.000 0.855 38 L CB 1.094 43.146 42.059 -0.010 0.000 1.129 38 L HN 0.857 nan 8.230 nan 0.000 0.463 39 A N 2.842 125.659 122.820 -0.006 0.000 3.052 39 A HA 0.214 4.534 4.320 0.000 0.000 0.266 39 A C 0.632 178.215 177.584 -0.002 0.000 1.855 39 A CA -0.338 51.696 52.037 -0.004 0.000 1.473 39 A CB -1.078 17.922 19.000 -0.000 0.000 1.038 39 A HN 0.702 nan 8.150 nan 0.000 0.619 40 T N -2.302 112.250 114.554 -0.004 0.000 2.837 40 T HA 0.352 4.702 4.350 0.000 0.000 0.285 40 T C 0.754 175.453 174.700 -0.003 0.000 0.984 40 T CA -0.452 61.646 62.100 -0.003 0.000 1.049 40 T CB 1.206 70.072 68.868 -0.004 0.000 0.947 40 T HN 0.560 nan 8.240 nan 0.000 0.472 41 E N 1.471 121.670 120.200 -0.002 0.000 2.164 41 E HA -0.256 4.094 4.350 0.000 0.000 0.206 41 E C 2.084 178.683 176.600 -0.002 0.000 1.032 41 E CA 1.646 58.045 56.400 -0.001 0.000 0.832 41 E CB -0.218 29.481 29.700 -0.001 0.000 0.742 41 E HN 0.743 nan 8.360 nan 0.000 0.460 42 S N 0.591 116.289 115.700 -0.003 0.000 2.398 42 S HA -0.211 4.259 4.470 0.000 0.000 0.220 42 S C 1.739 176.337 174.600 -0.005 0.000 1.038 42 S CA 1.660 59.858 58.200 -0.004 0.000 1.080 42 S CB -0.225 62.972 63.200 -0.004 0.000 1.039 42 S HN 0.239 nan 8.310 nan 0.000 0.419 43 N N 1.182 119.878 118.700 -0.006 0.000 2.084 43 N HA -0.071 4.669 4.740 0.000 0.000 0.190 43 N C 1.759 177.265 175.510 -0.006 0.000 1.030 43 N CA 1.088 54.133 53.050 -0.007 0.000 0.849 43 N CB -0.941 37.540 38.487 -0.009 0.000 1.012 43 N HN 0.274 nan 8.380 nan 0.000 0.423 44 L N 2.283 123.503 121.223 -0.005 0.000 1.991 44 L HA -0.255 4.085 4.340 0.000 0.000 0.221 44 L C 2.342 179.210 176.870 -0.003 0.000 1.079 44 L CA 1.940 56.777 54.840 -0.004 0.000 0.778 44 L CB -0.645 41.413 42.059 -0.002 0.000 0.893 44 L HN 0.334 nan 8.230 nan 0.000 0.437 45 K N -1.383 119.015 120.400 -0.003 0.000 2.217 45 K HA -0.002 4.318 4.320 0.000 0.000 0.202 45 K C 1.757 178.355 176.600 -0.003 0.000 1.051 45 K CA 1.183 57.468 56.287 -0.003 0.000 0.952 45 K CB -0.495 32.004 32.500 -0.002 0.000 0.736 45 K HN 0.271 nan 8.250 nan 0.000 0.453 46 A N 1.393 124.211 122.820 -0.004 0.000 2.119 46 A HA -0.001 4.319 4.320 0.000 0.000 0.217 46 A C 2.012 179.593 177.584 -0.005 0.000 1.153 46 A CA 0.690 52.725 52.037 -0.005 0.000 0.692 46 A CB -0.373 18.624 19.000 -0.006 0.000 0.799 46 A HN 0.388 nan 8.150 nan 0.000 0.458 47 L N -0.201 121.019 121.223 -0.005 0.000 2.022 47 L HA 0.008 4.348 4.340 0.000 0.000 0.204 47 L C 2.180 179.047 176.870 -0.004 0.000 1.076 47 L CA 2.439 57.276 54.840 -0.006 0.000 0.749 47 L CB -0.638 41.418 42.059 -0.005 0.000 0.903 47 L HN 0.487 nan 8.230 nan 0.000 0.439 48 E N -0.321 119.877 120.200 -0.003 0.000 2.219 48 E HA -0.285 4.065 4.350 0.000 0.000 0.198 48 E C 1.939 178.538 176.600 -0.003 0.000 0.998 48 E CA 1.118 57.516 56.400 -0.003 0.000 0.818 48 E CB -0.136 29.563 29.700 -0.002 0.000 0.741 48 E HN 0.667 nan 8.360 nan 0.000 0.477 49 A N 1.185 124.004 122.820 -0.003 0.000 1.877 49 A HA -0.157 4.163 4.320 0.000 0.000 0.216 49 A C 2.205 179.787 177.584 -0.003 0.000 1.186 49 A CA 1.455 53.490 52.037 -0.003 0.000 0.620 49 A CB -0.408 18.590 19.000 -0.003 0.000 0.822 49 A HN 0.192 nan 8.150 nan 0.000 0.443 50 R N -0.640 119.858 120.500 -0.004 0.000 2.313 50 R HA 0.121 4.461 4.340 0.000 0.000 0.199 50 R C 0.979 177.276 176.300 -0.005 0.000 0.958 50 R CA 0.126 56.224 56.100 -0.004 0.000 1.047 50 R CB -0.076 30.221 30.300 -0.006 0.000 0.955 50 R HN 0.430 nan 8.270 nan 0.000 0.481 51 I N 0.095 120.663 120.570 -0.004 0.000 2.556 51 I HA -0.037 4.133 4.170 0.000 0.000 0.251 51 I C 1.540 177.655 176.117 -0.003 0.000 1.105 51 I CA 0.951 62.249 61.300 -0.004 0.000 1.436 51 I CB -0.383 37.615 38.000 -0.003 0.000 1.139 51 I HN 0.106 nan 8.210 nan 0.000 0.438 52 R N 0.752 121.251 120.500 -0.002 0.000 2.319 52 R HA 0.177 4.517 4.340 0.000 0.000 0.204 52 R C 1.213 177.513 176.300 -0.001 0.000 0.954 52 R CA 0.484 56.583 56.100 -0.001 0.000 1.066 52 R CB 0.086 30.386 30.300 -0.001 0.000 0.991 52 R HN 0.213 nan 8.270 nan 0.000 0.486 53 A N -0.039 122.780 122.820 -0.001 0.000 2.508 53 A HA 0.067 4.387 4.320 0.000 0.000 0.257 53 A C 1.394 178.978 177.584 -0.001 0.000 1.226 53 A CA -0.171 51.866 52.037 -0.001 0.000 0.947 53 A CB 0.444 19.443 19.000 -0.002 0.000 1.079 53 A HN 0.237 nan 8.150 nan 0.000 0.531 54 Q N -1.706 118.093 119.800 -0.002 0.000 2.210 54 Q HA 0.357 4.697 4.340 0.000 0.000 0.252 54 Q C 1.514 177.513 176.000 -0.002 0.000 0.811 54 Q CA 0.852 56.653 55.803 -0.003 0.000 0.953 54 Q CB 0.411 29.146 28.738 -0.006 0.000 1.136 54 Q HN 0.484 nan 8.270 nan 0.000 0.491 55 A N 1.073 123.893 122.820 -0.001 0.000 1.887 55 A HA 0.068 4.388 4.320 0.000 0.000 0.210 55 A C 1.644 179.231 177.584 0.004 0.000 1.221 55 A CA 0.642 52.679 52.037 0.001 0.000 0.635 55 A CB -0.113 18.887 19.000 -0.000 0.000 0.881 55 A HN 0.127 nan 8.150 nan 0.000 0.456 56 K N -0.153 120.249 120.400 0.003 0.000 2.665 56 K HA 0.130 4.450 4.320 0.000 0.000 0.214 56 K C 1.307 177.910 176.600 0.005 0.000 1.032 56 K CA 0.194 56.483 56.287 0.004 0.000 1.198 56 K CB -0.112 32.390 32.500 0.003 0.000 0.941 56 K HN 0.448 nan 8.250 nan 0.000 0.491 57 R N -0.412 120.091 120.500 0.006 0.000 2.492 57 R HA 0.129 4.469 4.340 0.000 0.000 0.219 57 R C 1.322 177.629 176.300 0.011 0.000 0.886 57 R CA 0.054 56.158 56.100 0.007 0.000 1.003 57 R CB 0.171 30.474 30.300 0.004 0.000 1.345 57 R HN 0.329 nan 8.270 nan 0.000 0.631 58 L N 0.739 121.970 121.223 0.013 0.000 2.567 58 L HA 0.397 4.737 4.340 0.000 0.000 0.225 58 L C 1.039 177.928 176.870 0.031 0.000 1.119 58 L CA 0.558 55.412 54.840 0.024 0.000 0.871 58 L CB 0.397 42.465 42.059 0.015 0.000 1.036 58 L HN 0.202 nan 8.230 nan 0.000 0.459 59 A N -0.819 122.013 122.820 0.019 0.000 2.532 59 A HA 0.103 4.423 4.320 0.000 0.000 0.273 59 A C 1.383 178.973 177.584 0.011 0.000 1.342 59 A CA 0.018 52.064 52.037 0.016 0.000 0.929 59 A CB -0.168 18.839 19.000 0.011 0.000 1.051 59 A HN 0.537 nan 8.150 nan 0.000 0.521 60 E N -1.346 118.861 120.200 0.012 0.000 2.568 60 E HA 0.128 4.478 4.350 0.000 0.000 0.220 60 E C 1.029 177.633 176.600 0.007 0.000 0.869 60 E CA -0.137 56.268 56.400 0.007 0.000 1.268 60 E CB 0.398 30.102 29.700 0.007 0.000 1.252 60 E HN 0.258 nan 8.360 nan 0.000 0.606 61 R N 0.502 121.011 120.500 0.014 0.000 2.432 61 R HA 0.220 4.560 4.340 0.000 0.000 0.260 61 R C 0.781 177.081 176.300 0.001 0.000 0.935 61 R CA 0.214 56.322 56.100 0.014 0.000 1.080 61 R CB 0.592 30.912 30.300 0.033 0.000 1.155 61 R HN -0.062 nan 8.270 nan 0.000 0.531 62 K N -0.687 119.713 120.400 -0.000 0.000 2.684 62 K HA 0.271 4.591 4.320 0.000 0.000 0.189 62 K C 0.228 176.813 176.600 -0.025 0.000 1.154 62 K CA 0.243 56.511 56.287 -0.032 0.000 1.109 62 K CB 0.851 33.383 32.500 0.054 0.000 0.826 62 K HN -0.005 nan 8.250 nan 0.000 0.501 63 A N -0.024 122.786 122.820 -0.017 0.000 2.141 63 A HA 0.097 4.417 4.320 0.000 0.000 0.201 63 A C 1.500 179.076 177.584 -0.013 0.000 1.344 63 A CA 0.165 52.195 52.037 -0.011 0.000 0.971 63 A CB 0.199 19.197 19.000 -0.002 0.000 1.035 63 A HN 0.261 nan 8.150 nan 0.000 0.480 64 E N 0.401 120.592 120.200 -0.015 0.000 2.166 64 E HA 0.250 4.600 4.350 0.000 0.000 0.192 64 E C 1.696 178.286 176.600 -0.016 0.000 0.967 64 E CA 1.115 57.510 56.400 -0.010 0.000 0.840 64 E CB -0.195 29.503 29.700 -0.003 0.000 0.795 64 E HN 0.353 nan 8.360 nan 0.000 0.470 65 A N 0.809 123.604 122.820 -0.041 0.000 2.248 65 A HA -0.067 4.253 4.320 0.000 0.000 0.210 65 A C 1.447 178.993 177.584 -0.062 0.000 1.174 65 A CA 1.015 53.011 52.037 -0.069 0.000 0.750 65 A CB -0.337 18.570 19.000 -0.155 0.000 0.780 65 A HN 0.153 nan 8.150 nan 0.000 0.478 66 E N -0.454 119.720 120.200 -0.042 0.000 2.472 66 E HA 0.053 4.403 4.350 0.000 0.000 0.196 66 E C 1.830 178.426 176.600 -0.007 0.000 1.033 66 E CA 0.118 56.501 56.400 -0.029 0.000 0.886 66 E CB -0.033 29.650 29.700 -0.028 0.000 0.944 66 E HN 0.632 nan 8.360 nan 0.000 0.492 67 R N 0.296 120.795 120.500 -0.000 0.000 2.080 67 R HA 0.115 4.455 4.340 0.000 0.000 0.222 67 R C 2.386 178.697 176.300 0.019 0.000 1.107 67 R CA 0.335 56.438 56.100 0.006 0.000 0.980 67 R CB -0.293 30.011 30.300 0.006 0.000 0.879 67 R HN 0.080 nan 8.270 nan 0.000 0.439 68 L N 1.985 123.229 121.223 0.034 0.000 2.349 68 L HA -0.216 4.124 4.340 0.000 0.000 0.220 68 L C 2.332 179.249 176.870 0.078 0.000 1.130 68 L CA 1.373 56.257 54.840 0.072 0.000 0.791 68 L CB -0.132 42.005 42.059 0.129 0.000 0.918 68 L HN 0.100 nan 8.230 nan 0.000 0.444 69 K N 0.338 120.766 120.400 0.047 0.000 2.005 69 K HA -0.113 4.207 4.320 0.000 0.000 0.206 69 K C 0.560 177.178 176.600 0.030 0.000 1.044 69 K CA 1.141 57.453 56.287 0.042 0.000 0.942 69 K CB -0.099 32.411 32.500 0.016 0.000 0.727 69 K HN 0.332 nan 8.250 nan 0.000 0.439 70 E N 0.758 120.968 120.200 0.017 0.000 1.979 70 E HA 0.166 4.516 4.350 0.000 0.000 0.285 70 E C 0.030 176.633 176.600 0.004 0.000 1.188 70 E CA -0.023 56.383 56.400 0.009 0.000 1.214 70 E CB 0.354 30.056 29.700 0.003 0.000 1.210 70 E HN 0.408 nan 8.360 nan 0.000 0.477 71 I N -0.019 120.555 120.570 0.007 0.000 4.955 71 I HA -0.147 4.023 4.170 0.000 0.000 0.304 71 I C -0.324 175.793 176.117 -0.000 0.000 1.074 71 I CA 0.262 61.557 61.300 -0.007 0.000 1.521 71 I CB 0.445 38.440 38.000 -0.008 0.000 2.041 71 I HN 0.185 nan 8.210 nan 0.000 0.595 72 L N -0.417 120.820 121.223 0.022 0.000 3.141 72 L HA 0.500 4.840 4.340 0.000 0.000 0.267 72 L C 0.876 177.762 176.870 0.026 0.000 1.281 72 L CA 0.368 55.225 54.840 0.028 0.000 1.037 72 L CB -0.251 41.824 42.059 0.027 0.000 1.407 72 L HN 0.341 nan 8.230 nan 0.000 0.566 73 E N -0.186 120.031 120.200 0.028 0.000 2.367 73 E HA 0.030 4.380 4.350 0.000 0.000 0.204 73 E C 0.938 177.551 176.600 0.021 0.000 0.840 73 E CA 0.594 57.012 56.400 0.029 0.000 1.051 73 E CB -0.136 29.586 29.700 0.037 0.000 1.051 73 E HN 0.662 nan 8.360 nan 0.000 0.509 74 N N 1.331 120.042 118.700 0.017 0.000 2.244 74 N HA -0.026 4.714 4.740 0.000 0.000 0.189 74 N C 0.605 176.124 175.510 0.015 0.000 1.047 74 N CA 0.124 53.182 53.050 0.013 0.000 0.870 74 N CB -0.269 38.222 38.487 0.007 0.000 1.041 74 N HN -0.061 nan 8.380 nan 0.000 0.448 75 L N 2.328 123.559 121.223 0.014 0.000 2.544 75 L HA 0.146 4.486 4.340 0.000 0.000 0.240 75 L C 1.047 177.949 176.870 0.053 0.000 1.421 75 L CA 0.316 55.172 54.840 0.025 0.000 1.206 75 L CB -0.936 41.121 42.059 -0.002 0.000 1.463 75 L HN 0.287 nan 8.230 nan 0.000 0.437 76 T N 0.096 114.672 114.554 0.038 0.000 3.193 76 T HA 0.086 4.436 4.350 0.000 0.000 0.407 76 T C 0.333 175.050 174.700 0.029 0.000 1.146 76 T CA -0.363 61.755 62.100 0.030 0.000 1.085 76 T CB 0.277 69.154 68.868 0.016 0.000 1.424 76 T HN 0.367 nan 8.240 nan 0.000 0.521 77 L N 1.011 122.236 121.223 0.004 0.000 2.367 77 L HA 0.420 4.760 4.340 0.000 0.000 0.275 77 L C -0.628 176.230 176.870 -0.020 0.000 1.129 77 L CA -0.023 54.807 54.840 -0.016 0.000 0.839 77 L CB 0.825 42.870 42.059 -0.023 0.000 1.133 77 L HN 0.587 nan 8.230 nan 0.000 0.453 78 T N 6.643 121.174 114.554 -0.038 0.000 3.226 78 T HA 0.405 4.755 4.350 0.000 0.000 0.378 78 T C -0.276 174.393 174.700 -0.052 0.000 1.380 78 T CA -0.323 61.754 62.100 -0.040 0.000 1.396 78 T CB 0.120 68.965 68.868 -0.039 0.000 1.044 78 T HN 0.277 nan 8.240 nan 0.000 0.586 79 I N 5.613 126.157 120.570 -0.043 0.000 2.304 79 I HA 0.298 4.468 4.170 0.000 0.000 0.291 79 I C -1.946 174.146 176.117 -0.041 0.000 1.018 79 I CA -3.092 58.183 61.300 -0.042 0.000 1.260 79 I CB 1.379 39.359 38.000 -0.033 0.000 1.390 79 I HN 0.228 nan 8.210 nan 0.000 0.475 80 P HA 0.139 nan 4.420 nan 0.000 0.225 80 P C -0.023 177.255 177.300 -0.037 0.000 1.830 80 P CA 0.050 63.125 63.100 -0.041 0.000 1.051 80 P CB 1.099 32.775 31.700 -0.040 0.000 1.929 81 V N 3.578 123.469 119.914 -0.038 0.000 3.596 81 V HA 0.361 4.481 4.120 0.000 0.000 0.288 81 V C 0.384 176.449 176.094 -0.048 0.000 1.021 81 V CA -0.786 61.495 62.300 -0.031 0.000 1.020 81 V CB 1.061 32.871 31.823 -0.021 0.000 1.243 81 V HN 0.288 nan 8.190 nan 0.000 0.433 82 R N 0.942 121.420 120.500 -0.037 0.000 2.439 82 R HA 0.751 5.091 4.340 0.000 0.000 0.310 82 R C -0.478 175.742 176.300 -0.133 0.000 0.955 82 R CA 0.449 56.507 56.100 -0.069 0.000 0.853 82 R CB 1.550 31.850 30.300 0.001 0.000 1.171 82 R HN 1.051 nan 8.270 nan 0.000 0.449 83 A N 1.258 123.808 122.820 -0.451 0.000 5.608 83 A HA 0.608 4.928 4.320 0.000 0.000 0.181 83 A C -0.984 175.971 177.584 -1.049 0.000 0.917 83 A CA -0.164 51.229 52.037 -1.074 0.000 0.823 83 A CB 0.015 18.859 19.000 -0.261 0.000 2.109 83 A HN 0.944 nan 8.150 nan 0.000 1.042 84 G N -1.252 107.182 108.800 -0.609 0.000 2.459 84 G HA2 0.517 4.477 3.960 0.000 0.000 0.273 84 G HA3 0.517 4.477 3.960 0.000 0.000 0.273 84 G C -0.495 174.356 174.900 -0.081 0.000 1.070 84 G CA 1.152 46.077 45.100 -0.293 0.000 1.287 84 G HN 1.523 nan 8.290 nan 0.000 0.642 85 E N -0.741 119.472 120.200 0.022 0.000 2.317 85 E HA 0.077 4.427 4.350 0.000 0.000 0.291 85 E C 0.596 177.236 176.600 0.067 0.000 1.067 85 E CA 0.923 57.368 56.400 0.076 0.000 2.215 85 E CB -0.472 29.325 29.700 0.162 0.000 2.290 85 E HN 0.628 nan 8.360 nan 0.000 1.171 86 T N 0.116 114.731 114.554 0.102 0.000 3.839 86 T HA 0.303 4.653 4.350 0.000 0.000 0.319 86 T C -1.156 173.598 174.700 0.088 0.000 0.904 86 T CA 0.319 62.463 62.100 0.073 0.000 0.986 86 T CB 0.021 68.921 68.868 0.053 0.000 1.188 86 T HN 0.050 nan 8.240 nan 0.000 0.550 87 K N 2.148 122.627 120.400 0.132 0.000 2.530 87 K HA 0.249 4.569 4.320 0.000 0.000 0.338 87 K C -0.459 176.265 176.600 0.207 0.000 1.340 87 K CA -0.486 55.875 56.287 0.124 0.000 1.096 87 K CB 0.423 32.958 32.500 0.060 0.000 1.398 87 K HN 0.238 nan 8.250 nan 0.000 0.503 88 I N 3.013 123.705 120.570 0.203 0.000 3.259 88 I HA -0.263 3.907 4.170 0.000 0.000 0.312 88 I C 0.199 176.554 176.117 0.397 0.000 1.211 88 I CA 0.809 62.268 61.300 0.265 0.000 1.431 88 I CB 0.094 38.179 38.000 0.142 0.000 1.304 88 I HN 0.527 nan 8.210 nan 0.000 0.572 89 Y N 2.958 123.261 120.300 0.005 0.000 2.883 89 Y HA 0.416 4.966 4.550 0.000 0.000 0.385 89 Y C 1.115 177.017 175.900 0.004 0.000 1.067 89 Y CA -0.526 57.576 58.100 0.003 0.000 1.682 89 Y CB 0.126 38.586 38.460 -0.000 0.000 1.606 89 Y HN 0.729 nan 8.280 nan 0.000 0.508 90 G N -1.602 107.276 108.800 0.130 0.000 4.199 90 G HA2 -0.003 3.957 3.960 0.000 0.000 0.220 90 G HA3 -0.003 3.957 3.960 0.000 0.000 0.220 90 G C 0.260 175.196 174.900 0.061 0.000 0.841 90 G CA -0.091 45.054 45.100 0.075 0.000 0.973 90 G HN 0.387 nan 8.290 nan 0.000 0.743 91 S N -2.022 113.723 115.700 0.074 0.000 2.813 91 S HA -0.090 4.380 4.470 0.000 0.000 0.631 91 S C 0.107 174.743 174.600 0.059 0.000 3.178 91 S CA 0.591 58.832 58.200 0.069 0.000 3.497 91 S CB -0.799 62.431 63.200 0.050 0.000 0.324 91 S HN 1.816 nan 8.310 nan 0.000 1.724 92 V N 1.060 121.007 119.914 0.055 0.000 3.000 92 V HA 0.764 4.884 4.120 0.000 0.000 0.300 92 V C -0.222 175.892 176.094 0.033 0.000 1.251 92 V CA 0.606 62.933 62.300 0.045 0.000 0.972 92 V CB 1.865 33.721 31.823 0.056 0.000 1.065 92 V HN 1.939 nan 8.190 nan 0.000 0.431 93 T N 2.241 116.808 114.554 0.022 0.000 2.711 93 T HA 0.654 5.004 4.350 0.000 0.000 0.302 93 T C 0.944 175.650 174.700 0.009 0.000 1.373 93 T CA 0.252 62.361 62.100 0.015 0.000 1.000 93 T CB 1.488 70.364 68.868 0.012 0.000 1.483 93 T HN 1.567 nan 8.240 nan 0.000 0.499 94 A N 0.486 123.309 122.820 0.005 0.000 2.076 94 A HA -0.009 4.311 4.320 0.000 0.000 0.220 94 A C 2.075 179.658 177.584 -0.001 0.000 1.160 94 A CA 1.776 53.812 52.037 -0.002 0.000 0.653 94 A CB -0.994 18.007 19.000 0.001 0.000 0.801 94 A HN 0.846 nan 8.150 nan 0.000 0.455 95 K N -0.660 119.742 120.400 0.004 0.000 2.211 95 K HA -0.135 4.185 4.320 0.000 0.000 0.204 95 K C 0.902 177.503 176.600 0.002 0.000 1.047 95 K CA 1.431 57.720 56.287 0.004 0.000 0.935 95 K CB -0.048 32.456 32.500 0.007 0.000 0.728 95 K HN 0.564 nan 8.250 nan 0.000 0.452 96 D N -0.006 120.395 120.400 0.002 0.000 3.012 96 D HA 0.088 4.728 4.640 0.000 0.000 0.284 96 D C 2.019 178.314 176.300 -0.008 0.000 1.259 96 D CA 0.253 54.253 54.000 0.001 0.000 1.036 96 D CB -0.041 40.765 40.800 0.010 0.000 1.167 96 D HN -0.042 nan 8.370 nan 0.000 0.429 97 I N 2.153 122.720 120.570 -0.006 0.000 2.091 97 I HA -0.331 3.839 4.170 0.000 0.000 0.240 97 I C 2.629 178.726 176.117 -0.033 0.000 1.046 97 I CA 1.691 62.981 61.300 -0.017 0.000 1.306 97 I CB -0.465 37.529 38.000 -0.010 0.000 1.018 97 I HN -0.042 nan 8.210 nan 0.000 0.404 98 A N 0.298 123.099 122.820 -0.031 0.000 1.832 98 A HA -0.224 4.097 4.320 0.000 0.000 0.214 98 A C 2.280 179.845 177.584 -0.032 0.000 1.204 98 A CA 1.603 53.617 52.037 -0.039 0.000 0.606 98 A CB -0.851 18.133 19.000 -0.026 0.000 0.849 98 A HN 0.524 nan 8.150 nan 0.000 0.445 99 E N 0.380 120.567 120.200 -0.020 0.000 2.081 99 E HA -0.342 4.008 4.350 0.000 0.000 0.235 99 E C 2.130 178.714 176.600 -0.026 0.000 1.043 99 E CA 2.178 58.567 56.400 -0.017 0.000 0.924 99 E CB -0.649 29.044 29.700 -0.011 0.000 0.821 99 E HN 0.441 nan 8.360 nan 0.000 0.517 100 A N 1.299 124.102 122.820 -0.028 0.000 1.896 100 A HA -0.258 4.062 4.320 0.000 0.000 0.220 100 A C 2.386 179.937 177.584 -0.055 0.000 1.206 100 A CA 2.414 54.428 52.037 -0.038 0.000 0.647 100 A CB -1.194 17.785 19.000 -0.035 0.000 0.828 100 A HN 0.513 nan 8.150 nan 0.000 0.455 101 L N 0.521 121.708 121.223 -0.060 0.000 2.085 101 L HA -0.275 4.065 4.340 0.000 0.000 0.218 101 L C 2.455 179.276 176.870 -0.082 0.000 1.080 101 L CA 2.730 57.523 54.840 -0.078 0.000 0.776 101 L CB -1.071 40.945 42.059 -0.071 0.000 0.891 101 L HN 0.399 nan 8.230 nan 0.000 0.437 102 S N -0.573 115.095 115.700 -0.054 0.000 2.372 102 S HA -0.297 4.173 4.470 0.000 0.000 0.227 102 S C 1.876 176.448 174.600 -0.047 0.000 1.044 102 S CA 1.878 60.056 58.200 -0.037 0.000 1.050 102 S CB -0.379 62.808 63.200 -0.022 0.000 0.901 102 S HN 0.512 nan 8.310 nan 0.000 0.447 103 R N 1.006 121.469 120.500 -0.062 0.000 2.070 103 R HA -0.093 4.247 4.340 0.000 0.000 0.232 103 R C 2.442 178.669 176.300 -0.122 0.000 1.138 103 R CA 1.466 57.525 56.100 -0.068 0.000 0.936 103 R CB -0.753 29.511 30.300 -0.061 0.000 0.839 103 R HN 0.409 nan 8.270 nan 0.000 0.429 104 Q N -0.342 119.328 119.800 -0.217 0.000 2.263 104 Q HA -0.308 4.032 4.340 0.000 0.000 0.221 104 Q C -0.139 175.550 176.000 -0.519 0.000 1.071 104 Q CA 2.529 58.060 55.803 -0.453 0.000 0.966 104 Q CB -0.166 28.179 28.738 -0.655 0.000 1.094 104 Q HN 0.806 nan 8.270 nan 0.000 0.454 105 H N -5.252 113.811 119.070 -0.012 0.000 4.109 105 H HA 0.399 4.955 4.556 0.000 0.000 0.229 105 H C -0.180 175.144 175.328 -0.007 0.000 1.151 105 H CA -0.043 55.999 56.048 -0.009 0.000 1.210 105 H CB -0.312 29.445 29.762 -0.008 0.000 3.352 105 H HN 0.434 nan 8.280 nan 0.000 0.593 106 G N 0.567 109.428 108.800 0.102 0.000 2.734 106 G HA2 -0.004 3.956 3.960 0.000 0.000 0.277 106 G HA3 -0.004 3.956 3.960 0.000 0.000 0.277 106 G C -0.605 174.349 174.900 0.090 0.000 1.099 106 G CA -0.234 44.911 45.100 0.075 0.000 1.218 106 G HN 0.698 nan 8.290 nan 0.000 0.554 107 V N 1.300 121.243 119.914 0.050 0.000 2.304 107 V HA 0.543 4.663 4.120 0.000 0.000 0.278 107 V C 0.816 176.913 176.094 0.005 0.000 1.018 107 V CA -0.507 61.816 62.300 0.038 0.000 0.814 107 V CB 1.243 33.077 31.823 0.018 0.000 1.021 107 V HN 0.585 nan 8.190 nan 0.000 0.440 108 T N 6.664 121.227 114.554 0.016 0.000 2.919 108 T HA 0.691 5.041 4.350 0.000 0.000 0.302 108 T C -0.114 174.587 174.700 0.001 0.000 1.031 108 T CA 0.363 62.473 62.100 0.016 0.000 1.127 108 T CB 0.768 69.658 68.868 0.037 0.000 0.952 108 T HN 0.499 nan 8.240 nan 0.000 0.540 109 I N 0.695 121.267 120.570 0.004 0.000 3.464 109 I HA 0.533 4.703 4.170 0.000 0.000 0.317 109 I C -1.212 174.924 176.117 0.032 0.000 1.229 109 I CA -1.031 60.266 61.300 -0.005 0.000 0.926 109 I CB 1.675 39.641 38.000 -0.057 0.000 1.341 109 I HN 0.465 nan 8.210 nan 0.000 0.479 110 D N 1.232 121.656 120.400 0.040 0.000 2.732 110 D HA 0.328 4.968 4.640 0.000 0.000 0.229 110 D C -2.326 173.996 176.300 0.037 0.000 1.152 110 D CA -1.208 52.824 54.000 0.053 0.000 0.854 110 D CB 2.414 43.268 40.800 0.090 0.000 1.590 110 D HN 0.286 nan 8.370 nan 0.000 0.468 111 P HA -0.001 nan 4.420 nan 0.000 0.229 111 P C 0.320 177.636 177.300 0.027 0.000 1.160 111 P CA 0.795 63.909 63.100 0.022 0.000 0.777 111 P CB 0.608 32.319 31.700 0.018 0.000 0.814 112 K N -1.740 118.683 120.400 0.038 0.000 2.585 112 K HA 0.195 4.515 4.320 0.000 0.000 0.210 112 K C 0.955 177.589 176.600 0.057 0.000 1.294 112 K CA -0.204 56.107 56.287 0.039 0.000 1.025 112 K CB 0.861 33.379 32.500 0.030 0.000 1.076 112 K HN -0.158 nan 8.250 nan 0.000 0.613 113 R N 1.859 122.408 120.500 0.081 0.000 3.436 113 R HA 0.379 4.719 4.340 0.000 0.000 0.247 113 R C -0.367 176.059 176.300 0.211 0.000 1.434 113 R CA 0.135 56.307 56.100 0.120 0.000 1.543 113 R CB -0.149 30.224 30.300 0.120 0.000 1.289 113 R HN 0.172 nan 8.270 nan 0.000 0.664 114 L N -0.915 120.411 121.223 0.172 0.000 1.874 114 L HA 0.292 4.632 4.340 0.000 0.000 0.101 114 L C 0.272 177.223 176.870 0.135 0.000 1.555 114 L CA 0.510 55.478 54.840 0.213 0.000 1.031 114 L CB 0.274 42.383 42.059 0.084 0.000 2.011 114 L HN 0.356 nan 8.230 nan 0.000 0.446 115 A N -0.443 122.422 122.820 0.076 0.000 2.487 115 A HA 0.264 4.584 4.320 0.000 0.000 0.192 115 A C -0.458 177.142 177.584 0.028 0.000 1.709 115 A CA -0.339 51.729 52.037 0.051 0.000 1.105 115 A CB -0.136 18.894 19.000 0.050 0.000 1.081 115 A HN 0.122 nan 8.150 nan 0.000 0.445 116 L N 1.438 122.677 121.223 0.027 0.000 2.559 116 L HA 0.257 4.597 4.340 0.000 0.000 0.282 116 L C 0.580 177.453 176.870 0.005 0.000 1.232 116 L CA 1.435 56.283 54.840 0.013 0.000 0.885 116 L CB 0.081 42.150 42.059 0.016 0.000 1.131 116 L HN 0.492 nan 8.230 nan 0.000 0.498 117 E N 2.975 123.170 120.200 -0.008 0.000 4.286 117 E HA 0.277 4.627 4.350 0.000 0.000 0.240 117 E C -0.628 175.963 176.600 -0.015 0.000 1.038 117 E CA -0.934 55.457 56.400 -0.014 0.000 1.074 117 E CB 0.286 29.968 29.700 -0.030 0.000 2.386 117 E HN 0.556 nan 8.360 nan 0.000 0.487 118 K N 2.015 122.399 120.400 -0.027 0.000 2.102 118 K HA 0.247 4.567 4.320 0.000 0.000 0.244 118 K C -2.301 174.289 176.600 -0.017 0.000 1.021 118 K CA -1.651 54.623 56.287 -0.021 0.000 0.913 118 K CB 0.550 33.032 32.500 -0.029 0.000 1.062 118 K HN 0.140 nan 8.250 nan 0.000 0.485 119 P HA 0.096 nan 4.420 nan 0.000 0.284 119 P C 0.503 177.816 177.300 0.023 0.000 1.432 119 P CA -0.306 62.800 63.100 0.011 0.000 0.929 119 P CB 0.421 32.131 31.700 0.015 0.000 1.158 120 I N 2.403 122.993 120.570 0.033 0.000 4.856 120 I HA -0.436 3.734 4.170 0.000 0.000 0.047 120 I C 1.264 177.432 176.117 0.085 0.000 0.636 120 I CA 1.919 63.269 61.300 0.083 0.000 0.348 120 I CB -1.515 36.604 38.000 0.199 0.000 0.388 120 I HN 0.485 nan 8.210 nan 0.000 0.160 121 K N 0.585 121.048 120.400 0.104 0.000 3.218 121 K HA -0.145 4.175 4.320 0.000 0.000 0.276 121 K C -0.391 176.269 176.600 0.101 0.000 1.173 121 K CA 1.182 57.518 56.287 0.082 0.000 0.812 121 K CB -1.039 31.486 32.500 0.043 0.000 1.275 121 K HN 0.694 nan 8.250 nan 0.000 0.504 122 E N 0.016 120.309 120.200 0.154 0.000 2.879 122 E HA 0.079 4.429 4.350 0.000 0.000 0.345 122 E C -0.925 175.771 176.600 0.160 0.000 0.955 122 E CA -0.426 56.069 56.400 0.158 0.000 0.801 122 E CB 0.771 30.576 29.700 0.175 0.000 1.324 122 E HN 0.192 nan 8.360 nan 0.000 0.417 123 L N 2.771 124.037 121.223 0.072 0.000 2.506 123 L HA 0.385 4.725 4.340 0.000 0.000 0.281 123 L C 0.858 177.634 176.870 -0.157 0.000 1.228 123 L CA 1.719 56.543 54.840 -0.026 0.000 0.850 123 L CB 0.358 42.414 42.059 -0.005 0.000 1.110 123 L HN 0.878 nan 8.230 nan 0.000 0.496 124 G N 3.274 111.901 108.800 -0.289 0.000 2.332 124 G HA2 0.018 3.978 3.960 0.000 0.000 0.265 124 G HA3 0.018 3.978 3.960 0.000 0.000 0.265 124 G C -1.646 172.947 174.900 -0.513 0.000 1.329 124 G CA -0.729 44.132 45.100 -0.397 0.000 0.949 124 G HN 0.412 nan 8.290 nan 0.000 0.476 125 E N 0.500 120.395 120.200 -0.509 0.000 2.145 125 E HA 0.545 4.895 4.350 0.000 0.000 0.262 125 E C -1.330 175.110 176.600 -0.265 0.000 0.883 125 E CA -0.214 55.989 56.400 -0.329 0.000 0.748 125 E CB 1.338 30.954 29.700 -0.140 0.000 1.140 125 E HN 0.460 nan 8.360 nan 0.000 0.417 126 Y N 0.539 120.840 120.300 0.001 0.000 2.549 126 Y HA 0.647 5.197 4.550 0.000 0.000 0.339 126 Y C 0.133 176.034 175.900 0.001 0.000 1.053 126 Y CA -1.281 56.821 58.100 0.003 0.000 1.105 126 Y CB 2.166 40.629 38.460 0.004 0.000 1.258 126 Y HN 0.072 nan 8.280 nan 0.000 0.478 127 V N 3.982 124.009 119.914 0.187 0.000 2.733 127 V HA 0.410 4.530 4.120 0.000 0.000 0.306 127 V C -1.299 174.834 176.094 0.066 0.000 1.084 127 V CA -0.761 61.597 62.300 0.097 0.000 0.905 127 V CB 1.963 33.828 31.823 0.069 0.000 1.010 127 V HN 0.422 nan 8.190 nan 0.000 0.424 128 L N 3.004 124.257 121.223 0.050 0.000 2.436 128 L HA 0.636 4.976 4.340 0.000 0.000 0.268 128 L C 0.287 177.183 176.870 0.043 0.000 0.974 128 L CA -0.137 54.726 54.840 0.039 0.000 0.826 128 L CB 1.983 44.060 42.059 0.029 0.000 1.291 128 L HN 0.615 nan 8.230 nan 0.000 0.406 129 T N 0.899 115.487 114.554 0.056 0.000 2.847 129 T HA 0.384 4.734 4.350 0.000 0.000 0.279 129 T C -0.504 174.284 174.700 0.146 0.000 0.984 129 T CA -0.018 62.133 62.100 0.084 0.000 0.988 129 T CB 1.058 69.971 68.868 0.075 0.000 1.040 129 T HN 0.273 nan 8.240 nan 0.000 0.528 130 Y N 2.099 122.401 120.300 0.004 0.000 2.354 130 Y HA 0.541 5.091 4.550 0.000 0.000 0.322 130 Y C 0.219 176.115 175.900 -0.006 0.000 1.253 130 Y CA -1.563 56.536 58.100 -0.002 0.000 1.272 130 Y CB 0.620 39.075 38.460 -0.007 0.000 1.255 130 Y HN 0.622 nan 8.280 nan 0.000 0.500 131 K N 4.630 125.033 120.400 0.004 0.000 2.556 131 K HA 0.737 5.057 4.320 0.000 0.000 0.274 131 K C -3.281 173.174 176.600 -0.242 0.000 0.966 131 K CA -1.680 54.542 56.287 -0.109 0.000 0.865 131 K CB 2.964 35.472 32.500 0.013 0.000 1.444 131 K HN 0.319 nan 8.250 nan 0.000 0.433 132 P HA 0.211 nan 4.420 nan 0.000 0.353 132 P C -1.223 175.943 177.300 -0.224 0.000 1.120 132 P CA -0.418 62.655 63.100 -0.046 0.000 0.767 132 P CB 0.270 32.074 31.700 0.174 0.000 1.473 133 H N -0.152 118.882 119.070 -0.059 0.000 1.625 133 H HA -0.099 4.457 4.556 0.000 0.000 0.301 133 H C -2.149 173.146 175.328 -0.054 0.000 0.726 133 H CA 0.086 56.106 56.048 -0.047 0.000 1.034 133 H CB -1.771 27.968 29.762 -0.040 0.000 1.410 133 H HN 0.226 nan 8.280 nan 0.000 0.224 134 P HA 0.092 nan 4.420 nan 0.000 0.285 134 P C -0.030 177.235 177.300 -0.058 0.000 1.758 134 P CA 0.120 63.200 63.100 -0.033 0.000 1.278 134 P CB 0.195 31.889 31.700 -0.010 0.000 1.620 135 E N -1.582 118.544 120.200 -0.124 0.000 9.070 135 E HA -0.235 4.115 4.350 0.000 0.000 0.459 135 E C -1.246 175.336 176.600 -0.029 0.000 1.347 135 E CA 0.081 56.415 56.400 -0.110 0.000 2.336 135 E CB -1.002 28.658 29.700 -0.066 0.000 1.030 135 E HN 0.073 nan 8.360 nan 0.000 0.383 136 V N 1.239 121.175 119.914 0.036 0.000 2.638 136 V HA 0.543 4.663 4.120 0.000 0.000 0.306 136 V C -2.391 173.782 176.094 0.132 0.000 1.052 136 V CA -1.631 60.723 62.300 0.089 0.000 0.885 136 V CB 2.064 33.960 31.823 0.121 0.000 0.999 136 V HN 0.756 nan 8.190 nan 0.000 0.424 137 P HA 0.513 nan 4.420 nan 0.000 0.276 137 P C -0.926 176.406 177.300 0.054 0.000 1.244 137 P CA -0.291 62.850 63.100 0.070 0.000 0.801 137 P CB 1.837 33.565 31.700 0.047 0.000 1.006 138 I N 0.448 121.041 120.570 0.038 0.000 2.753 138 I HA 0.104 4.274 4.170 0.000 0.000 0.291 138 I C 0.092 176.218 176.117 0.015 0.000 1.425 138 I CA -0.553 60.754 61.300 0.012 0.000 1.039 138 I CB 2.581 40.563 38.000 -0.030 0.000 1.349 138 I HN 0.349 nan 8.210 nan 0.000 0.430 139 Q N 4.429 124.237 119.800 0.013 0.000 2.681 139 Q HA 0.772 5.112 4.340 0.000 0.000 0.174 139 Q C -1.118 174.893 176.000 0.018 0.000 1.063 139 Q CA -0.607 55.209 55.803 0.022 0.000 0.880 139 Q CB 1.484 30.233 28.738 0.019 0.000 3.009 139 Q HN 0.527 nan 8.270 nan 0.000 0.427 140 L N -1.207 120.029 121.223 0.022 0.000 2.556 140 L HA 0.493 4.833 4.340 0.000 0.000 0.257 140 L C -1.964 174.900 176.870 -0.009 0.000 0.955 140 L CA -0.771 54.079 54.840 0.016 0.000 0.850 140 L CB 1.862 43.954 42.059 0.056 0.000 1.398 140 L HN 0.264 nan 8.230 nan 0.000 0.412 141 K N 4.383 124.771 120.400 -0.020 0.000 2.484 141 K HA 0.326 4.646 4.320 0.000 0.000 0.226 141 K C -0.806 175.766 176.600 -0.047 0.000 1.031 141 K CA -0.438 55.826 56.287 -0.040 0.000 1.026 141 K CB 1.596 34.074 32.500 -0.036 0.000 1.412 141 K HN 0.459 nan 8.250 nan 0.000 0.492 142 V N 2.835 122.706 119.914 -0.072 0.000 1.956 142 V HA -0.030 4.090 4.120 0.000 0.000 0.248 142 V C 0.759 176.807 176.094 -0.076 0.000 1.615 142 V CA 0.219 62.477 62.300 -0.070 0.000 1.558 142 V CB -1.148 30.607 31.823 -0.113 0.000 1.529 142 V HN 0.564 nan 8.190 nan 0.000 0.505 143 S N 1.971 117.632 115.700 -0.065 0.000 2.687 143 S HA 0.289 4.759 4.470 0.000 0.000 0.248 143 S C 0.131 174.673 174.600 -0.097 0.000 1.390 143 S CA -0.103 58.053 58.200 -0.073 0.000 0.963 143 S CB 0.837 63.999 63.200 -0.063 0.000 0.957 143 S HN 0.399 nan 8.310 nan 0.000 0.584 144 V N 0.358 120.206 119.914 -0.109 0.000 3.087 144 V HA 0.552 4.672 4.120 0.000 0.000 0.306 144 V C -0.208 175.797 176.094 -0.148 0.000 1.187 144 V CA -0.801 61.406 62.300 -0.155 0.000 0.999 144 V CB 2.069 33.812 31.823 -0.134 0.000 1.049 144 V HN 0.795 nan 8.190 nan 0.000 0.431 145 V N 0.000 119.795 119.914 -0.198 0.000 2.409 145 V HA 0.000 4.120 4.120 0.000 0.000 0.244 145 V CA 0.000 62.213 62.300 -0.145 0.000 1.235 145 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556