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 3ohk_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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 K N 3.180 123.598 120.400 0.030 0.000 2.248 2 K HA 0.793 5.113 4.320 0.000 0.000 0.281 2 K C -0.089 176.529 176.600 0.029 0.000 1.054 2 K CA -0.465 55.839 56.287 0.028 0.000 0.903 2 K CB 1.294 33.806 32.500 0.020 0.000 1.077 2 K HN 0.547 nan 8.250 nan 0.000 0.474 3 V N -0.088 119.847 119.914 0.035 0.000 2.823 3 V HA 0.574 4.694 4.120 0.000 0.000 0.312 3 V C -0.032 176.078 176.094 0.027 0.000 1.072 3 V CA -1.160 61.159 62.300 0.031 0.000 0.937 3 V CB 1.874 33.721 31.823 0.040 0.000 1.013 3 V HN 0.578 nan 8.190 nan 0.000 0.430 4 I N 4.543 125.123 120.570 0.018 0.000 2.287 4 I HA 0.329 4.499 4.170 0.000 0.000 0.290 4 I C 0.027 176.151 176.117 0.013 0.000 1.069 4 I CA -0.331 60.977 61.300 0.014 0.000 1.237 4 I CB 0.906 38.910 38.000 0.008 0.000 1.418 4 I HN 0.481 nan 8.210 nan 0.000 0.481 5 L N 5.953 127.187 121.223 0.019 0.000 2.461 5 L HA 0.194 4.534 4.340 0.000 0.000 0.272 5 L C 1.036 177.911 176.870 0.008 0.000 1.197 5 L CA -0.153 54.699 54.840 0.019 0.000 0.836 5 L CB 0.560 42.637 42.059 0.031 0.000 1.105 5 L HN 0.654 nan 8.230 nan 0.000 0.477 6 L N 0.020 121.244 121.223 0.002 0.000 2.379 6 L HA 0.192 4.532 4.340 0.000 0.000 0.190 6 L C 1.019 177.889 176.870 -0.001 0.000 1.111 6 L CA 0.001 54.839 54.840 -0.004 0.000 0.820 6 L CB -0.218 41.834 42.059 -0.013 0.000 1.046 6 L HN 0.567 nan 8.230 nan 0.000 0.485 7 E N 1.135 121.334 120.200 -0.000 0.000 2.569 7 E HA 0.103 4.453 4.350 0.000 0.000 0.258 7 E C -2.271 174.339 176.600 0.017 0.000 1.390 7 E CA -0.884 55.520 56.400 0.006 0.000 1.049 7 E CB -0.094 29.611 29.700 0.007 0.000 1.009 7 E HN 0.078 nan 8.360 nan 0.000 0.580 8 P HA 0.457 nan 4.420 nan 0.000 0.289 8 P C -1.182 176.144 177.300 0.042 0.000 1.302 8 P CA -0.481 62.636 63.100 0.028 0.000 0.923 8 P CB 1.344 33.056 31.700 0.021 0.000 1.238 9 L N -1.279 119.974 121.223 0.050 0.000 2.479 9 L HA 0.469 4.809 4.340 0.000 0.000 0.255 9 L C 0.217 177.117 176.870 0.049 0.000 1.026 9 L CA -1.159 53.720 54.840 0.064 0.000 0.842 9 L CB 1.451 43.572 42.059 0.103 0.000 1.444 9 L HN 0.286 nan 8.230 nan 0.000 0.409 10 E N 1.197 121.424 120.200 0.045 0.000 2.413 10 E HA -0.061 4.289 4.350 0.000 0.000 0.263 10 E C 0.443 177.054 176.600 0.020 0.000 1.015 10 E CA 0.655 57.071 56.400 0.026 0.000 0.916 10 E CB 0.532 30.243 29.700 0.019 0.000 0.947 10 E HN 0.701 nan 8.360 nan 0.000 0.440 11 N N 1.528 120.233 118.700 0.009 0.000 2.853 11 N HA -0.281 4.459 4.740 0.000 0.000 0.239 11 N C -0.808 174.708 175.510 0.009 0.000 0.967 11 N CA 2.021 55.072 53.050 0.002 0.000 0.973 11 N CB -1.215 37.264 38.487 -0.013 0.000 1.104 11 N HN 0.432 nan 8.380 nan 0.000 0.602 12 L N -6.210 115.027 121.223 0.024 0.000 2.849 12 L HA 0.733 5.073 4.340 0.000 0.000 0.256 12 L C 0.418 177.314 176.870 0.044 0.000 0.951 12 L CA -0.385 54.475 54.840 0.034 0.000 1.003 12 L CB 1.437 43.523 42.059 0.045 0.000 1.408 12 L HN -0.037 nan 8.230 nan 0.000 0.463 13 G N 0.561 109.381 108.800 0.033 0.000 2.917 13 G HA2 0.059 4.019 3.960 0.000 0.000 0.202 13 G HA3 0.059 4.019 3.960 0.000 0.000 0.202 13 G C -0.245 174.670 174.900 0.025 0.000 1.302 13 G CA -0.121 44.999 45.100 0.033 0.000 0.685 13 G HN 0.556 nan 8.290 nan 0.000 0.914 14 D N 2.551 122.962 120.400 0.018 0.000 3.304 14 D HA 0.057 4.697 4.640 0.000 0.000 0.241 14 D C 1.411 177.719 176.300 0.013 0.000 1.310 14 D CA 0.493 54.501 54.000 0.013 0.000 0.884 14 D CB 0.453 41.259 40.800 0.010 0.000 1.167 14 D HN 0.319 nan 8.370 nan 0.000 0.598 15 V N 1.946 121.867 119.914 0.012 0.000 3.524 15 V HA 0.231 4.351 4.120 0.000 0.000 0.303 15 V C 1.658 177.757 176.094 0.008 0.000 1.130 15 V CA 0.630 62.936 62.300 0.010 0.000 1.225 15 V CB 0.782 32.609 31.823 0.006 0.000 1.056 15 V HN 0.846 nan 8.190 nan 0.000 0.495 16 G N 1.230 110.034 108.800 0.007 0.000 2.228 16 G HA2 -0.372 3.588 3.960 0.000 0.000 0.270 16 G HA3 -0.372 3.588 3.960 0.000 0.000 0.270 16 G C 0.455 175.360 174.900 0.008 0.000 0.976 16 G CA 1.008 46.112 45.100 0.006 0.000 0.636 16 G HN 1.497 nan 8.290 nan 0.000 0.542 17 Q N -0.002 119.805 119.800 0.012 0.000 2.340 17 Q HA 0.504 4.844 4.340 0.000 0.000 0.249 17 Q C -0.156 175.854 176.000 0.017 0.000 0.957 17 Q CA -0.473 55.338 55.803 0.013 0.000 0.882 17 Q CB 1.093 29.840 28.738 0.015 0.000 1.235 17 Q HN 0.207 nan 8.270 nan 0.000 0.439 18 V N 5.076 124.999 119.914 0.016 0.000 2.304 18 V HA 0.264 4.384 4.120 0.000 0.000 0.269 18 V C -0.257 175.850 176.094 0.022 0.000 1.036 18 V CA -0.355 61.956 62.300 0.018 0.000 0.840 18 V CB 0.976 32.807 31.823 0.015 0.000 1.036 18 V HN 0.583 nan 8.190 nan 0.000 0.466 19 V N 5.158 125.090 119.914 0.030 0.000 2.769 19 V HA 0.679 4.799 4.120 0.000 0.000 0.312 19 V C -0.911 175.207 176.094 0.040 0.000 1.058 19 V CA -0.659 61.661 62.300 0.034 0.000 0.952 19 V CB 2.493 34.342 31.823 0.042 0.000 1.019 19 V HN 0.993 nan 8.190 nan 0.000 0.445 20 D N 5.114 125.535 120.400 0.034 0.000 2.256 20 D HA 0.536 5.176 4.640 0.000 0.000 0.240 20 D C -0.172 176.153 176.300 0.042 0.000 1.062 20 D CA -0.358 53.663 54.000 0.035 0.000 0.832 20 D CB 1.718 42.532 40.800 0.022 0.000 1.135 20 D HN 0.634 nan 8.370 nan 0.000 0.484 21 V N -0.973 118.980 119.914 0.064 0.000 3.155 21 V HA 0.624 4.744 4.120 0.000 0.000 0.313 21 V C -0.169 175.970 176.094 0.075 0.000 1.162 21 V CA -1.497 60.852 62.300 0.081 0.000 1.048 21 V CB 1.433 33.376 31.823 0.201 0.000 1.092 21 V HN 0.352 nan 8.190 nan 0.000 0.447 22 K N 2.246 122.688 120.400 0.070 0.000 2.447 22 K HA 0.303 4.623 4.320 0.000 0.000 0.281 22 K C -1.835 174.828 176.600 0.105 0.000 1.031 22 K CA -1.023 55.304 56.287 0.067 0.000 1.019 22 K CB 0.995 33.520 32.500 0.042 0.000 0.918 22 K HN 0.558 nan 8.250 nan 0.000 0.476 23 P HA -0.276 nan 4.420 nan 0.000 0.219 23 P C 1.025 178.371 177.300 0.078 0.000 1.158 23 P CA 1.754 64.891 63.100 0.062 0.000 0.895 23 P CB 0.103 31.828 31.700 0.041 0.000 0.792 24 G N -1.998 106.853 108.800 0.085 0.000 2.446 24 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 24 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 24 G C 1.563 176.547 174.900 0.140 0.000 1.168 24 G CA 0.813 45.968 45.100 0.092 0.000 0.771 24 G HN 0.271 nan 8.290 nan 0.000 0.551 25 Y N 1.708 122.022 120.300 0.025 0.000 2.081 25 Y HA -0.170 4.380 4.550 0.000 0.000 0.280 25 Y C 3.082 179.037 175.900 0.092 0.000 1.163 25 Y CA 1.766 59.889 58.100 0.039 0.000 1.135 25 Y CB -0.176 38.290 38.460 0.010 0.000 0.970 25 Y HN 0.296 nan 8.280 nan 0.000 0.498 26 A N 0.698 123.567 122.820 0.080 0.000 1.834 26 A HA -0.272 4.048 4.320 0.000 0.000 0.216 26 A C 2.173 179.745 177.584 -0.020 0.000 1.203 26 A CA 2.197 54.233 52.037 -0.003 0.000 0.621 26 A CB -0.973 18.052 19.000 0.042 0.000 0.841 26 A HN 0.540 nan 8.150 nan 0.000 0.446 27 R N -0.745 119.764 120.500 0.014 0.000 2.154 27 R HA -0.159 4.181 4.340 0.000 0.000 0.248 27 R C 0.764 177.063 176.300 -0.001 0.000 1.155 27 R CA 1.630 57.734 56.100 0.007 0.000 0.979 27 R CB -0.292 30.020 30.300 0.020 0.000 0.869 27 R HN 0.513 nan 8.270 nan 0.000 0.452 28 N N -2.048 116.659 118.700 0.013 0.000 2.184 28 N HA 0.034 4.774 4.740 0.000 0.000 0.206 28 N C 0.005 175.549 175.510 0.056 0.000 1.151 28 N CA 0.328 53.397 53.050 0.031 0.000 0.878 28 N CB 0.720 39.242 38.487 0.058 0.000 1.014 28 N HN 0.211 nan 8.380 nan 0.000 0.512 29 Y N -0.015 120.169 120.300 -0.193 0.000 3.261 29 Y HA 0.293 4.843 4.550 0.000 0.000 0.157 29 Y C 1.584 177.321 175.900 -0.272 0.000 0.889 29 Y CA -0.087 57.852 58.100 -0.269 0.000 1.869 29 Y CB -0.302 37.856 38.460 -0.504 0.000 1.379 29 Y HN -0.261 nan 8.280 nan 0.000 0.306 30 L N 0.598 121.685 121.223 -0.227 0.000 1.934 30 L HA -0.313 4.027 4.340 0.000 0.000 0.227 30 L C 2.230 179.005 176.870 -0.158 0.000 1.084 30 L CA 1.606 56.329 54.840 -0.196 0.000 0.790 30 L CB -1.222 40.757 42.059 -0.133 0.000 0.896 30 L HN 0.347 nan 8.230 nan 0.000 0.437 31 L N -0.215 120.948 121.223 -0.101 0.000 2.030 31 L HA -0.227 4.113 4.340 0.000 0.000 0.222 31 L C 0.511 177.325 176.870 -0.093 0.000 1.082 31 L CA 2.695 57.490 54.840 -0.075 0.000 0.785 31 L CB -2.655 39.377 42.059 -0.046 0.000 0.895 31 L HN 0.257 nan 8.230 nan 0.000 0.439 32 P HA -0.143 nan 4.420 nan 0.000 0.214 32 P C 0.776 177.988 177.300 -0.146 0.000 1.163 32 P CA 1.386 64.419 63.100 -0.113 0.000 0.883 32 P CB -0.098 31.532 31.700 -0.116 0.000 0.788 33 R N -0.364 119.997 120.500 -0.232 0.000 3.732 33 R HA 0.284 4.624 4.340 0.000 0.000 0.258 33 R C 1.110 177.300 176.300 -0.183 0.000 1.661 33 R CA 0.474 56.423 56.100 -0.251 0.000 1.424 33 R CB -1.138 28.895 30.300 -0.445 0.000 1.308 33 R HN 0.194 nan 8.270 nan 0.000 0.634 34 G N 0.925 109.650 108.800 -0.127 0.000 2.230 34 G HA2 -0.322 3.638 3.960 0.000 0.000 0.270 34 G HA3 -0.322 3.638 3.960 0.000 0.000 0.270 34 G C 0.821 175.671 174.900 -0.083 0.000 0.987 34 G CA 0.505 45.552 45.100 -0.089 0.000 0.664 34 G HN 0.455 nan 8.290 nan 0.000 0.539 35 L N -0.664 120.492 121.223 -0.111 0.000 2.478 35 L HA 0.482 4.822 4.340 0.000 0.000 0.223 35 L C 1.467 178.314 176.870 -0.039 0.000 1.140 35 L CA 0.917 55.710 54.840 -0.078 0.000 0.842 35 L CB -0.494 41.503 42.059 -0.104 0.000 0.953 35 L HN 0.763 nan 8.230 nan 0.000 0.452 36 A N -1.246 121.548 122.820 -0.043 0.000 2.410 36 A HA 0.670 4.990 4.320 0.000 0.000 0.300 36 A C -1.496 176.076 177.584 -0.021 0.000 1.077 36 A CA -0.492 51.534 52.037 -0.019 0.000 0.610 36 A CB 1.026 20.027 19.000 0.002 0.000 1.371 36 A HN -0.243 nan 8.150 nan 0.000 0.510 37 V N -0.340 119.570 119.914 -0.008 0.000 3.147 37 V HA 0.523 4.643 4.120 0.000 0.000 0.306 37 V C -0.986 175.109 176.094 0.002 0.000 1.209 37 V CA -0.749 61.547 62.300 -0.008 0.000 1.023 37 V CB 1.718 33.536 31.823 -0.008 0.000 1.059 37 V HN 0.910 nan 8.190 nan 0.000 0.435 38 L N 1.622 122.846 121.223 0.002 0.000 2.461 38 L HA 0.486 4.826 4.340 0.000 0.000 0.272 38 L C 1.213 178.088 176.870 0.008 0.000 1.197 38 L CA 0.404 55.249 54.840 0.008 0.000 0.836 38 L CB 0.043 42.106 42.059 0.007 0.000 1.105 38 L HN 0.828 nan 8.230 nan 0.000 0.477 39 A N 1.064 123.891 122.820 0.012 0.000 2.810 39 A HA 0.195 4.515 4.320 0.000 0.000 0.247 39 A C 0.922 178.511 177.584 0.008 0.000 1.576 39 A CA 0.059 52.102 52.037 0.010 0.000 1.294 39 A CB -1.548 17.459 19.000 0.013 0.000 0.976 39 A HN 0.804 nan 8.150 nan 0.000 0.631 40 T N -1.870 112.687 114.554 0.006 0.000 2.926 40 T HA 0.081 4.431 4.350 0.000 0.000 0.307 40 T C 0.970 175.673 174.700 0.004 0.000 1.059 40 T CA 0.171 62.274 62.100 0.004 0.000 1.122 40 T CB 0.477 69.347 68.868 0.003 0.000 0.972 40 T HN 0.558 nan 8.240 nan 0.000 0.545 41 E N 1.954 122.156 120.200 0.004 0.000 2.114 41 E HA -0.171 4.179 4.350 0.000 0.000 0.199 41 E C 2.072 178.673 176.600 0.002 0.000 1.008 41 E CA 1.577 57.979 56.400 0.003 0.000 0.810 41 E CB -0.311 29.391 29.700 0.003 0.000 0.739 41 E HN 0.744 nan 8.360 nan 0.000 0.456 42 S N 0.650 116.351 115.700 0.002 0.000 2.472 42 S HA -0.166 4.304 4.470 0.000 0.000 0.213 42 S C 1.670 176.270 174.600 0.000 0.000 1.064 42 S CA 1.106 59.306 58.200 0.001 0.000 1.144 42 S CB -0.351 62.849 63.200 -0.000 0.000 1.085 42 S HN 0.247 nan 8.310 nan 0.000 0.405 43 N N 1.464 120.164 118.700 -0.000 0.000 2.122 43 N HA -0.201 4.539 4.740 0.000 0.000 0.199 43 N C 1.829 177.339 175.510 0.001 0.000 1.007 43 N CA 1.649 54.699 53.050 -0.000 0.000 0.892 43 N CB -0.873 37.614 38.487 -0.000 0.000 1.050 43 N HN 0.376 nan 8.380 nan 0.000 0.468 44 L N 1.362 122.586 121.223 0.002 0.000 1.991 44 L HA -0.273 4.067 4.340 0.000 0.000 0.221 44 L C 2.662 179.534 176.870 0.002 0.000 1.079 44 L CA 2.126 56.968 54.840 0.003 0.000 0.778 44 L CB -0.475 41.586 42.059 0.004 0.000 0.893 44 L HN 0.411 nan 8.230 nan 0.000 0.437 45 K N -0.235 120.166 120.400 0.002 0.000 2.103 45 K HA -0.046 4.274 4.320 0.000 0.000 0.204 45 K C 1.984 178.584 176.600 0.001 0.000 1.052 45 K CA 1.130 57.418 56.287 0.001 0.000 0.945 45 K CB -0.451 32.050 32.500 0.001 0.000 0.722 45 K HN 0.191 nan 8.250 nan 0.000 0.443 46 A N 1.443 124.263 122.820 0.000 0.000 2.139 46 A HA -0.124 4.196 4.320 0.000 0.000 0.221 46 A C 2.073 179.657 177.584 -0.001 0.000 1.159 46 A CA 1.259 53.296 52.037 -0.001 0.000 0.662 46 A CB -0.550 18.450 19.000 -0.001 0.000 0.796 46 A HN 0.410 nan 8.150 nan 0.000 0.463 47 L N -0.787 120.436 121.223 0.000 0.000 2.068 47 L HA -0.022 4.318 4.340 0.000 0.000 0.204 47 L C 2.216 179.086 176.870 0.000 0.000 1.076 47 L CA 1.929 56.769 54.840 0.000 0.000 0.753 47 L CB -0.457 41.603 42.059 0.002 0.000 0.910 47 L HN 0.300 nan 8.230 nan 0.000 0.439 48 E N 0.191 120.392 120.200 0.001 0.000 2.187 48 E HA -0.274 4.076 4.350 0.000 0.000 0.199 48 E C 1.996 178.596 176.600 0.001 0.000 1.004 48 E CA 1.271 57.672 56.400 0.001 0.000 0.813 48 E CB -0.258 29.443 29.700 0.002 0.000 0.736 48 E HN 0.632 nan 8.360 nan 0.000 0.468 49 A N 1.427 124.247 122.820 0.000 0.000 1.829 49 A HA -0.215 4.105 4.320 0.000 0.000 0.216 49 A C 2.206 179.790 177.584 -0.001 0.000 1.207 49 A CA 1.716 53.753 52.037 -0.000 0.000 0.622 49 A CB -0.678 18.322 19.000 -0.001 0.000 0.846 49 A HN 0.160 nan 8.150 nan 0.000 0.447 50 R N -0.924 119.575 120.500 -0.002 0.000 2.133 50 R HA -0.195 4.145 4.340 0.000 0.000 0.245 50 R C 2.029 178.328 176.300 -0.002 0.000 1.137 50 R CA 1.834 57.933 56.100 -0.002 0.000 0.947 50 R CB -0.735 29.563 30.300 -0.003 0.000 0.865 50 R HN 0.520 nan 8.270 nan 0.000 0.437 51 I N 1.285 121.854 120.570 -0.001 0.000 2.264 51 I HA -0.307 3.863 4.170 0.000 0.000 0.248 51 I C 2.517 178.633 176.117 -0.001 0.000 1.111 51 I CA 1.624 62.923 61.300 -0.001 0.000 1.382 51 I CB -0.696 37.304 38.000 -0.000 0.000 1.060 51 I HN 0.330 nan 8.210 nan 0.000 0.418 52 R N 0.998 121.498 120.500 -0.000 0.000 2.052 52 R HA 0.087 4.427 4.340 0.000 0.000 0.224 52 R C 2.400 178.700 176.300 -0.000 0.000 1.149 52 R CA 1.045 57.146 56.100 0.000 0.000 0.962 52 R CB -1.036 29.265 30.300 0.001 0.000 0.856 52 R HN 0.084 nan 8.270 nan 0.000 0.433 53 A N 2.063 124.883 122.820 -0.000 0.000 1.870 53 A HA -0.323 3.997 4.320 0.000 0.000 0.219 53 A C 2.301 179.884 177.584 -0.002 0.000 1.286 53 A CA 2.165 54.202 52.037 -0.000 0.000 0.682 53 A CB -1.199 17.800 19.000 -0.001 0.000 0.844 53 A HN 0.552 nan 8.150 nan 0.000 0.460 54 Q N -0.607 119.191 119.800 -0.004 0.000 2.325 54 Q HA -0.196 4.144 4.340 0.000 0.000 0.211 54 Q C 2.070 178.065 176.000 -0.007 0.000 0.988 54 Q CA 1.858 57.657 55.803 -0.007 0.000 0.887 54 Q CB -0.382 28.351 28.738 -0.008 0.000 0.915 54 Q HN 0.679 nan 8.270 nan 0.000 0.440 55 A N 0.584 123.402 122.820 -0.005 0.000 2.030 55 A HA -0.094 4.226 4.320 0.000 0.000 0.215 55 A C 1.723 179.306 177.584 -0.001 0.000 1.164 55 A CA 1.110 53.145 52.037 -0.004 0.000 0.697 55 A CB 0.029 19.028 19.000 -0.002 0.000 0.827 55 A HN 0.413 nan 8.150 nan 0.000 0.457 56 K N -1.282 119.119 120.400 0.001 0.000 2.373 56 K HA 0.281 4.601 4.320 0.000 0.000 0.200 56 K C 1.655 178.259 176.600 0.005 0.000 1.054 56 K CA 0.099 56.389 56.287 0.004 0.000 1.065 56 K CB 0.191 32.694 32.500 0.005 0.000 0.886 56 K HN 0.213 nan 8.250 nan 0.000 0.546 57 R N 0.764 121.266 120.500 0.002 0.000 2.112 57 R HA 0.214 4.554 4.340 0.000 0.000 0.216 57 R C 1.340 177.640 176.300 0.000 0.000 1.080 57 R CA 0.489 56.591 56.100 0.002 0.000 0.996 57 R CB 0.041 30.341 30.300 -0.000 0.000 0.902 57 R HN 0.295 nan 8.270 nan 0.000 0.449 58 L N 0.934 122.153 121.223 -0.007 0.000 2.645 58 L HA 0.184 4.524 4.340 0.000 0.000 0.235 58 L C 0.570 177.434 176.870 -0.009 0.000 1.150 58 L CA -0.009 54.820 54.840 -0.018 0.000 0.911 58 L CB 0.399 42.438 42.059 -0.033 0.000 1.077 58 L HN 0.164 nan 8.230 nan 0.000 0.438 59 A N -1.321 121.502 122.820 0.005 0.000 2.708 59 A HA 0.221 4.541 4.320 0.000 0.000 0.293 59 A C 1.117 178.717 177.584 0.027 0.000 1.303 59 A CA -0.133 51.914 52.037 0.017 0.000 0.949 59 A CB 0.043 19.051 19.000 0.014 0.000 1.121 59 A HN 0.287 nan 8.150 nan 0.000 0.542 60 E N -0.767 119.451 120.200 0.030 0.000 2.474 60 E HA 0.198 4.548 4.350 0.000 0.000 0.215 60 E C 1.543 178.179 176.600 0.059 0.000 0.867 60 E CA 0.394 56.816 56.400 0.037 0.000 1.135 60 E CB 0.274 29.989 29.700 0.026 0.000 1.147 60 E HN 0.334 nan 8.360 nan 0.000 0.534 61 R N 0.042 120.584 120.500 0.070 0.000 2.299 61 R HA 0.213 4.553 4.340 0.000 0.000 0.197 61 R C 1.177 177.644 176.300 0.278 0.000 0.971 61 R CA 0.539 56.722 56.100 0.138 0.000 1.030 61 R CB 0.302 30.646 30.300 0.073 0.000 0.932 61 R HN -0.198 nan 8.270 nan 0.000 0.477 62 K N -0.643 119.866 120.400 0.181 0.000 2.478 62 K HA 0.335 4.655 4.320 0.000 0.000 0.205 62 K C 0.289 176.940 176.600 0.085 0.000 1.033 62 K CA 0.131 56.521 56.287 0.171 0.000 1.091 62 K CB 1.353 33.939 32.500 0.142 0.000 0.844 62 K HN 0.116 nan 8.250 nan 0.000 0.507 63 A N 0.088 122.950 122.820 0.070 0.000 2.192 63 A HA 0.111 4.431 4.320 0.000 0.000 0.208 63 A C 1.224 178.831 177.584 0.039 0.000 1.220 63 A CA 0.181 52.245 52.037 0.045 0.000 0.900 63 A CB 0.367 19.389 19.000 0.037 0.000 0.937 63 A HN 0.046 nan 8.150 nan 0.000 0.487 64 E N -0.332 119.898 120.200 0.049 0.000 2.434 64 E HA 0.247 4.597 4.350 0.000 0.000 0.207 64 E C 1.502 178.122 176.600 0.033 0.000 0.929 64 E CA 0.837 57.261 56.400 0.041 0.000 1.001 64 E CB -0.216 29.513 29.700 0.049 0.000 1.016 64 E HN 0.435 nan 8.360 nan 0.000 0.502 65 A N 1.352 124.185 122.820 0.023 0.000 2.259 65 A HA -0.001 4.319 4.320 0.000 0.000 0.208 65 A C 1.216 178.782 177.584 -0.029 0.000 1.201 65 A CA 0.520 52.541 52.037 -0.028 0.000 0.824 65 A CB 0.038 18.935 19.000 -0.171 0.000 0.838 65 A HN -0.051 nan 8.150 nan 0.000 0.485 66 E N -0.996 119.203 120.200 -0.002 0.000 2.606 66 E HA 0.111 4.461 4.350 0.000 0.000 0.224 66 E C 0.618 177.222 176.600 0.007 0.000 0.930 66 E CA 0.053 56.453 56.400 0.001 0.000 1.125 66 E CB 0.349 30.053 29.700 0.007 0.000 1.123 66 E HN 0.563 nan 8.360 nan 0.000 0.522 67 R N 0.513 121.019 120.500 0.011 0.000 2.546 67 R HA 0.353 4.693 4.340 0.000 0.000 0.320 67 R C 1.480 177.785 176.300 0.008 0.000 1.021 67 R CA 0.074 56.181 56.100 0.010 0.000 1.088 67 R CB 0.642 30.951 30.300 0.014 0.000 1.278 67 R HN -0.003 nan 8.270 nan 0.000 0.557 68 L N -1.318 119.909 121.223 0.007 0.000 3.195 68 L HA 0.253 4.593 4.340 0.000 0.000 0.290 68 L C 1.386 178.253 176.870 -0.005 0.000 1.092 68 L CA 0.118 54.958 54.840 -0.000 0.000 1.094 68 L CB 0.327 42.390 42.059 0.007 0.000 1.743 68 L HN -0.138 nan 8.230 nan 0.000 0.579 69 K N 0.258 120.659 120.400 0.003 0.000 2.555 69 K HA -0.016 4.304 4.320 0.000 0.000 0.193 69 K C 0.545 177.145 176.600 0.001 0.000 1.032 69 K CA 0.782 57.071 56.287 0.003 0.000 1.004 69 K CB 0.349 32.849 32.500 0.001 0.000 0.804 69 K HN 0.362 nan 8.250 nan 0.000 0.496 70 E N 0.140 120.341 120.200 0.001 0.000 2.489 70 E HA 0.025 4.375 4.350 0.000 0.000 0.204 70 E C 1.548 178.150 176.600 0.003 0.000 1.006 70 E CA 0.195 56.596 56.400 0.002 0.000 0.936 70 E CB 0.547 30.249 29.700 0.003 0.000 1.002 70 E HN 0.507 nan 8.360 nan 0.000 0.488 71 I N -3.308 117.263 120.570 0.001 0.000 3.939 71 I HA 0.118 4.288 4.170 0.000 0.000 0.313 71 I C 1.224 177.345 176.117 0.006 0.000 1.274 71 I CA 0.029 61.332 61.300 0.005 0.000 1.301 71 I CB 0.365 38.369 38.000 0.007 0.000 1.105 71 I HN -0.109 nan 8.210 nan 0.000 0.427 72 L N 1.220 122.437 121.223 -0.009 0.000 2.701 72 L HA 0.229 4.569 4.340 0.000 0.000 0.238 72 L C 1.927 178.791 176.870 -0.011 0.000 1.106 72 L CA 0.891 55.719 54.840 -0.021 0.000 0.898 72 L CB 0.006 42.025 42.059 -0.066 0.000 1.188 72 L HN 0.298 nan 8.230 nan 0.000 0.508 73 E N -0.031 120.168 120.200 -0.002 0.000 2.481 73 E HA -0.070 4.280 4.350 0.000 0.000 0.195 73 E C 1.295 177.900 176.600 0.008 0.000 1.047 73 E CA 0.840 57.243 56.400 0.005 0.000 0.867 73 E CB 0.302 30.006 29.700 0.006 0.000 0.858 73 E HN 0.470 nan 8.360 nan 0.000 0.513 74 N N -1.076 117.629 118.700 0.009 0.000 2.684 74 N HA 0.128 4.868 4.740 0.000 0.000 0.220 74 N C -0.736 174.786 175.510 0.020 0.000 1.037 74 N CA -0.245 52.813 53.050 0.012 0.000 0.975 74 N CB 0.207 38.700 38.487 0.010 0.000 1.426 74 N HN 0.059 nan 8.380 nan 0.000 0.450 75 L N 2.339 123.579 121.223 0.030 0.000 2.360 75 L HA 0.265 4.605 4.340 0.000 0.000 0.276 75 L C 0.568 177.476 176.870 0.063 0.000 1.121 75 L CA 0.164 55.041 54.840 0.061 0.000 0.845 75 L CB 0.262 42.376 42.059 0.093 0.000 1.143 75 L HN 0.338 nan 8.230 nan 0.000 0.452 76 T N 2.393 116.996 114.554 0.081 0.000 2.898 76 T HA 0.490 4.840 4.350 0.000 0.000 0.283 76 T C 0.960 175.698 174.700 0.063 0.000 1.059 76 T CA -0.383 61.748 62.100 0.051 0.000 0.958 76 T CB 0.577 69.468 68.868 0.039 0.000 1.594 76 T HN 0.546 nan 8.240 nan 0.000 0.598 77 L N -0.962 120.273 121.223 0.020 0.000 2.614 77 L HA 0.318 4.658 4.340 0.000 0.000 0.185 77 L C 0.175 177.075 176.870 0.051 0.000 1.098 77 L CA -0.225 54.607 54.840 -0.014 0.000 0.852 77 L CB -0.598 41.415 42.059 -0.076 0.000 1.213 77 L HN 0.850 nan 8.230 nan 0.000 0.491 78 T N 2.973 117.549 114.554 0.037 0.000 0.557 78 T HA -0.128 4.222 4.350 0.000 0.000 0.772 78 T C -0.666 174.051 174.700 0.029 0.000 0.992 78 T CA 0.300 62.420 62.100 0.035 0.000 4.067 78 T CB -0.338 68.552 68.868 0.037 0.000 2.297 78 T HN 0.041 nan 8.240 nan 0.000 0.397 79 I N 5.665 126.249 120.570 0.022 0.000 2.498 79 I HA 0.373 4.543 4.170 0.000 0.000 0.290 79 I C -2.186 173.934 176.117 0.006 0.000 1.032 79 I CA -3.036 58.273 61.300 0.015 0.000 1.073 79 I CB 1.802 39.810 38.000 0.015 0.000 1.251 79 I HN 0.273 nan 8.210 nan 0.000 0.426 80 P HA 0.122 nan 4.420 nan 0.000 0.241 80 P C -0.295 176.994 177.300 -0.018 0.000 1.760 80 P CA 0.024 63.118 63.100 -0.011 0.000 1.081 80 P CB -0.117 31.581 31.700 -0.004 0.000 1.975 81 V N 3.401 123.298 119.914 -0.029 0.000 2.368 81 V HA 0.190 4.310 4.120 0.000 0.000 0.266 81 V C 1.164 177.188 176.094 -0.116 0.000 1.045 81 V CA -0.777 61.498 62.300 -0.041 0.000 0.899 81 V CB 0.409 32.220 31.823 -0.020 0.000 1.006 81 V HN 0.356 nan 8.190 nan 0.000 0.470 82 R N 4.210 124.642 120.500 -0.114 0.000 2.549 82 R HA 0.266 4.606 4.340 0.000 0.000 0.336 82 R C -0.032 175.851 176.300 -0.694 0.000 0.891 82 R CA 0.857 56.811 56.100 -0.243 0.000 1.102 82 R CB -0.142 30.131 30.300 -0.046 0.000 0.899 82 R HN 0.861 nan 8.270 nan 0.000 0.407 83 A N 2.901 125.174 122.820 -0.912 0.000 2.583 83 A HA 0.722 5.042 4.320 0.000 0.000 0.289 83 A C -0.617 176.473 177.584 -0.824 0.000 1.151 83 A CA -0.361 50.963 52.037 -1.187 0.000 0.695 83 A CB 1.928 20.695 19.000 -0.388 0.000 1.290 83 A HN 0.715 nan 8.150 nan 0.000 0.419 84 G N 0.421 109.063 108.800 -0.262 0.000 3.446 84 G HA2 0.542 4.502 3.960 0.000 0.000 0.314 84 G HA3 0.542 4.502 3.960 0.000 0.000 0.314 84 G C -0.128 174.828 174.900 0.092 0.000 1.539 84 G CA 0.503 45.641 45.100 0.063 0.000 0.848 84 G HN 0.891 nan 8.290 nan 0.000 0.488 85 E N 0.021 120.234 120.200 0.023 0.000 2.973 85 E HA -0.287 4.063 4.350 0.000 0.000 0.318 85 E C 1.656 178.277 176.600 0.035 0.000 1.406 85 E CA 1.418 57.834 56.400 0.026 0.000 1.522 85 E CB -1.410 28.312 29.700 0.037 0.000 1.856 85 E HN 0.396 nan 8.360 nan 0.000 0.541 86 T N 1.275 115.855 114.554 0.044 0.000 2.555 86 T HA -0.185 4.165 4.350 0.000 0.000 0.264 86 T C 1.052 175.794 174.700 0.070 0.000 1.083 86 T CA 2.056 64.184 62.100 0.046 0.000 1.179 86 T CB -0.219 68.674 68.868 0.042 0.000 0.863 86 T HN 0.127 nan 8.240 nan 0.000 0.412 87 K N 1.724 122.181 120.400 0.095 0.000 2.339 87 K HA 0.220 4.540 4.320 0.000 0.000 0.286 87 K C -0.308 176.403 176.600 0.186 0.000 1.050 87 K CA -0.088 56.273 56.287 0.122 0.000 0.956 87 K CB 0.077 32.642 32.500 0.109 0.000 0.990 87 K HN 0.176 nan 8.250 nan 0.000 0.475 88 I N 6.102 126.768 120.570 0.160 0.000 2.575 88 I HA -0.054 4.116 4.170 0.000 0.000 0.285 88 I C 0.859 177.160 176.117 0.306 0.000 1.085 88 I CA -0.133 61.270 61.300 0.173 0.000 1.403 88 I CB 0.511 38.578 38.000 0.111 0.000 1.409 88 I HN 0.687 nan 8.210 nan 0.000 0.557 89 Y N 4.758 125.069 120.300 0.019 0.000 2.392 89 Y HA 0.012 4.562 4.550 0.000 0.000 0.249 89 Y C 1.884 177.792 175.900 0.012 0.000 1.032 89 Y CA -0.032 58.076 58.100 0.014 0.000 1.040 89 Y CB -1.245 37.222 38.460 0.012 0.000 1.029 89 Y HN 0.521 nan 8.280 nan 0.000 0.470 90 G N 1.031 109.954 108.800 0.205 0.000 2.372 90 G HA2 0.327 4.287 3.960 0.000 0.000 0.286 90 G HA3 0.327 4.287 3.960 0.000 0.000 0.286 90 G C -0.069 174.875 174.900 0.073 0.000 1.153 90 G CA -0.120 45.043 45.100 0.105 0.000 0.985 90 G HN 0.403 nan 8.290 nan 0.000 0.429 91 S N 1.158 116.890 115.700 0.054 0.000 2.558 91 S HA 0.017 4.487 4.470 0.000 0.000 0.293 91 S C 0.382 174.994 174.600 0.020 0.000 1.292 91 S CA -0.487 57.733 58.200 0.035 0.000 1.063 91 S CB 1.624 64.836 63.200 0.020 0.000 0.831 91 S HN 1.084 nan 8.310 nan 0.000 0.499 92 V N 5.592 125.511 119.914 0.008 0.000 2.284 92 V HA 0.342 4.462 4.120 0.000 0.000 0.260 92 V C 1.031 177.111 176.094 -0.023 0.000 1.084 92 V CA 0.236 62.534 62.300 -0.004 0.000 0.894 92 V CB -0.431 31.391 31.823 -0.002 0.000 1.119 92 V HN 1.279 nan 8.190 nan 0.000 0.484 93 T N 4.457 119.002 114.554 -0.015 0.000 5.430 93 T HA 0.307 4.657 4.350 0.000 0.000 0.400 93 T C 1.315 176.002 174.700 -0.022 0.000 0.998 93 T CA 0.684 62.772 62.100 -0.019 0.000 0.892 93 T CB 0.089 68.951 68.868 -0.010 0.000 1.448 93 T HN 0.904 nan 8.240 nan 0.000 0.414 94 A N 0.071 122.884 122.820 -0.012 0.000 2.055 94 A HA 0.295 4.615 4.320 0.000 0.000 0.205 94 A C 2.293 179.877 177.584 0.000 0.000 1.235 94 A CA 0.127 52.161 52.037 -0.005 0.000 0.822 94 A CB -0.201 18.802 19.000 0.004 0.000 0.903 94 A HN 0.712 nan 8.150 nan 0.000 0.473 95 K N 0.550 120.950 120.400 0.000 0.000 2.097 95 K HA -0.101 4.219 4.320 0.000 0.000 0.205 95 K C 1.059 177.657 176.600 -0.003 0.000 1.050 95 K CA 1.300 57.588 56.287 0.001 0.000 0.938 95 K CB -0.191 32.310 32.500 0.002 0.000 0.718 95 K HN 0.344 nan 8.250 nan 0.000 0.442 96 D N 1.558 121.955 120.400 -0.005 0.000 2.120 96 D HA -0.175 4.465 4.640 0.000 0.000 0.191 96 D C 2.018 178.310 176.300 -0.014 0.000 0.994 96 D CA 1.281 55.278 54.000 -0.006 0.000 0.838 96 D CB -0.379 40.418 40.800 -0.004 0.000 0.976 96 D HN 0.113 nan 8.370 nan 0.000 0.447 97 I N 1.436 121.995 120.570 -0.018 0.000 2.113 97 I HA -0.343 3.827 4.170 0.000 0.000 0.242 97 I C 2.606 178.700 176.117 -0.038 0.000 1.064 97 I CA 1.398 62.680 61.300 -0.029 0.000 1.320 97 I CB -0.422 37.562 38.000 -0.028 0.000 1.028 97 I HN -0.051 nan 8.210 nan 0.000 0.406 98 A N 0.587 123.394 122.820 -0.023 0.000 1.849 98 A HA -0.330 3.990 4.320 0.000 0.000 0.217 98 A C 2.321 179.888 177.584 -0.029 0.000 1.202 98 A CA 2.317 54.341 52.037 -0.022 0.000 0.629 98 A CB -0.998 18.002 19.000 0.001 0.000 0.834 98 A HN 0.577 nan 8.150 nan 0.000 0.447 99 E N 0.001 120.191 120.200 -0.017 0.000 2.026 99 E HA -0.218 4.132 4.350 0.000 0.000 0.206 99 E C 1.780 178.366 176.600 -0.022 0.000 1.028 99 E CA 1.605 57.997 56.400 -0.014 0.000 0.845 99 E CB -0.365 29.331 29.700 -0.007 0.000 0.772 99 E HN 0.497 nan 8.360 nan 0.000 0.462 100 A N 0.388 123.193 122.820 -0.025 0.000 2.261 100 A HA 0.025 4.345 4.320 0.000 0.000 0.208 100 A C 1.609 179.154 177.584 -0.064 0.000 1.223 100 A CA 0.260 52.280 52.037 -0.029 0.000 0.833 100 A CB -0.090 18.899 19.000 -0.019 0.000 0.830 100 A HN 0.374 nan 8.150 nan 0.000 0.483 101 L N -1.322 119.851 121.223 -0.083 0.000 2.467 101 L HA 0.173 4.513 4.340 0.000 0.000 0.213 101 L C 2.302 179.112 176.870 -0.100 0.000 1.053 101 L CA 2.023 56.777 54.840 -0.143 0.000 0.847 101 L CB -0.789 41.178 42.059 -0.154 0.000 1.075 101 L HN 0.343 nan 8.230 nan 0.000 0.479 102 S N -0.077 115.588 115.700 -0.058 0.000 2.469 102 S HA -0.115 4.355 4.470 0.000 0.000 0.238 102 S C 1.646 176.240 174.600 -0.011 0.000 0.998 102 S CA 1.320 59.502 58.200 -0.030 0.000 0.957 102 S CB -0.113 63.075 63.200 -0.019 0.000 0.764 102 S HN 0.600 nan 8.310 nan 0.000 0.514 103 R N -0.963 119.533 120.500 -0.006 0.000 2.539 103 R HA 0.315 4.655 4.340 0.000 0.000 0.342 103 R C 1.849 178.172 176.300 0.037 0.000 0.941 103 R CA 0.005 56.113 56.100 0.014 0.000 1.146 103 R CB -0.090 30.214 30.300 0.007 0.000 1.541 103 R HN 0.366 nan 8.270 nan 0.000 0.525 104 Q N 0.077 119.912 119.800 0.058 0.000 2.324 104 Q HA 0.079 4.419 4.340 0.000 0.000 0.207 104 Q C 1.035 177.212 176.000 0.295 0.000 0.928 104 Q CA 0.847 56.736 55.803 0.144 0.000 0.890 104 Q CB 0.534 29.356 28.738 0.140 0.000 1.001 104 Q HN 0.543 nan 8.270 nan 0.000 0.517 105 H N -2.163 116.897 119.070 -0.017 0.000 2.681 105 H HA 0.303 4.859 4.556 0.000 0.000 0.268 105 H C 0.186 175.503 175.328 -0.017 0.000 0.967 105 H CA 0.168 56.205 56.048 -0.018 0.000 1.233 105 H CB 1.441 31.189 29.762 -0.023 0.000 1.445 105 H HN 0.367 nan 8.280 nan 0.000 0.494 106 G N 1.478 110.337 108.800 0.099 0.000 2.580 106 G HA2 -0.150 3.810 3.960 0.000 0.000 0.204 106 G HA3 -0.150 3.810 3.960 0.000 0.000 0.204 106 G C -0.727 174.184 174.900 0.018 0.000 1.107 106 G CA -0.101 45.024 45.100 0.042 0.000 0.881 106 G HN 0.170 nan 8.290 nan 0.000 0.497 107 V N -0.085 119.822 119.914 -0.011 0.000 2.914 107 V HA 0.823 4.943 4.120 0.000 0.000 0.314 107 V C 0.462 176.529 176.094 -0.045 0.000 1.084 107 V CA -0.583 61.697 62.300 -0.033 0.000 0.963 107 V CB 2.240 34.025 31.823 -0.063 0.000 1.025 107 V HN 0.401 nan 8.190 nan 0.000 0.432 108 T N 5.149 119.681 114.554 -0.038 0.000 2.794 108 T HA 0.828 5.178 4.350 0.000 0.000 0.280 108 T C -0.462 174.221 174.700 -0.028 0.000 0.987 108 T CA -0.049 62.038 62.100 -0.023 0.000 0.993 108 T CB 0.742 69.610 68.868 -0.000 0.000 0.939 108 T HN 0.599 nan 8.240 nan 0.000 0.449 109 I N -0.654 119.913 120.570 -0.006 0.000 3.229 109 I HA 0.538 4.708 4.170 0.000 0.000 0.313 109 I C -1.411 174.765 176.117 0.099 0.000 1.317 109 I CA -1.244 60.087 61.300 0.051 0.000 0.940 109 I CB 1.764 39.725 38.000 -0.066 0.000 1.315 109 I HN 0.308 nan 8.210 nan 0.000 0.484 110 D N 3.215 123.726 120.400 0.185 0.000 2.198 110 D HA 0.259 4.899 4.640 0.000 0.000 0.245 110 D C -1.987 174.383 176.300 0.116 0.000 1.079 110 D CA -1.160 52.911 54.000 0.118 0.000 0.854 110 D CB 1.758 42.611 40.800 0.089 0.000 1.148 110 D HN 0.400 nan 8.370 nan 0.000 0.456 111 P HA -0.071 nan 4.420 nan 0.000 0.250 111 P C 0.402 177.727 177.300 0.040 0.000 1.239 111 P CA 0.788 63.916 63.100 0.047 0.000 0.756 111 P CB 0.317 32.032 31.700 0.025 0.000 1.013 112 K N -1.114 119.312 120.400 0.043 0.000 2.511 112 K HA 0.194 4.514 4.320 0.000 0.000 0.206 112 K C 1.617 178.208 176.600 -0.015 0.000 1.333 112 K CA -0.330 55.964 56.287 0.011 0.000 0.957 112 K CB 0.322 32.822 32.500 0.000 0.000 1.172 112 K HN -0.140 nan 8.250 nan 0.000 0.547 113 R N 1.474 121.961 120.500 -0.022 0.000 2.339 113 R HA 0.124 4.464 4.340 0.000 0.000 0.199 113 R C 1.716 177.933 176.300 -0.138 0.000 1.018 113 R CA 0.373 56.341 56.100 -0.220 0.000 1.036 113 R CB -0.424 29.582 30.300 -0.490 0.000 0.899 113 R HN 0.250 nan 8.270 nan 0.000 0.473 114 L N 0.044 121.319 121.223 0.086 0.000 2.072 114 L HA -0.003 4.337 4.340 0.000 0.000 0.205 114 L C 1.014 177.918 176.870 0.057 0.000 1.079 114 L CA 1.025 55.954 54.840 0.149 0.000 0.752 114 L CB -0.345 41.773 42.059 0.097 0.000 0.906 114 L HN 0.221 nan 8.230 nan 0.000 0.436 115 A N 0.229 123.052 122.820 0.005 0.000 2.930 115 A HA -0.229 4.091 4.320 0.000 0.000 0.273 115 A C 0.229 177.808 177.584 -0.008 0.000 1.435 115 A CA 0.415 52.447 52.037 -0.009 0.000 0.780 115 A CB -2.292 16.700 19.000 -0.014 0.000 1.034 115 A HN 0.308 nan 8.150 nan 0.000 0.562 116 L N 0.881 122.098 121.223 -0.010 0.000 2.404 116 L HA 0.382 4.722 4.340 0.000 0.000 0.277 116 L C 1.490 178.339 176.870 -0.034 0.000 1.184 116 L CA 0.615 55.436 54.840 -0.031 0.000 1.013 116 L CB -0.016 42.023 42.059 -0.033 0.000 1.318 116 L HN 0.587 nan 8.230 nan 0.000 0.435 117 E N 3.139 123.318 120.200 -0.035 0.000 2.013 117 E HA -0.195 4.155 4.350 0.000 0.000 0.202 117 E C -0.044 176.536 176.600 -0.033 0.000 1.018 117 E CA 1.233 57.616 56.400 -0.029 0.000 0.834 117 E CB -0.042 29.643 29.700 -0.024 0.000 0.770 117 E HN 0.527 nan 8.360 nan 0.000 0.459 118 K N 0.705 121.077 120.400 -0.046 0.000 2.156 118 K HA 0.223 4.543 4.320 0.000 0.000 0.250 118 K C -2.108 174.453 176.600 -0.066 0.000 0.955 118 K CA -2.231 54.028 56.287 -0.046 0.000 0.855 118 K CB 1.706 34.183 32.500 -0.039 0.000 1.101 118 K HN 0.025 nan 8.250 nan 0.000 0.434 119 P HA -0.061 nan 4.420 nan 0.000 0.251 119 P C 0.314 177.571 177.300 -0.071 0.000 1.251 119 P CA 0.787 63.856 63.100 -0.052 0.000 0.763 119 P CB -0.206 31.479 31.700 -0.025 0.000 1.067 120 I N -2.084 118.425 120.570 -0.102 0.000 4.892 120 I HA -0.443 3.727 4.170 0.000 0.000 0.038 120 I C 0.797 176.903 176.117 -0.019 0.000 0.635 120 I CA 1.660 62.882 61.300 -0.130 0.000 0.293 120 I CB -1.691 36.171 38.000 -0.231 0.000 0.366 120 I HN 0.097 nan 8.210 nan 0.000 0.150 121 K N 1.544 121.953 120.400 0.016 0.000 3.181 121 K HA -0.170 4.150 4.320 0.000 0.000 0.269 121 K C -0.599 176.058 176.600 0.095 0.000 1.097 121 K CA 1.340 57.662 56.287 0.058 0.000 0.783 121 K CB -0.651 31.875 32.500 0.045 0.000 1.267 121 K HN 0.496 nan 8.250 nan 0.000 0.484 122 E N 1.083 121.369 120.200 0.142 0.000 2.531 122 E HA 0.119 4.469 4.350 0.000 0.000 0.323 122 E C -0.332 176.400 176.600 0.220 0.000 0.908 122 E CA -0.535 55.969 56.400 0.173 0.000 0.792 122 E CB 0.898 30.715 29.700 0.196 0.000 1.360 122 E HN 0.278 nan 8.360 nan 0.000 0.394 123 L N 1.789 123.078 121.223 0.109 0.000 2.503 123 L HA 0.347 4.687 4.340 0.000 0.000 0.287 123 L C 1.138 177.983 176.870 -0.041 0.000 1.252 123 L CA 1.195 56.066 54.840 0.052 0.000 0.835 123 L CB 0.121 42.181 42.059 0.001 0.000 1.099 123 L HN 0.837 nan 8.230 nan 0.000 0.516 124 G N 1.148 109.878 108.800 -0.117 0.000 2.350 124 G HA2 0.054 4.014 3.960 0.000 0.000 0.282 124 G HA3 0.054 4.014 3.960 0.000 0.000 0.282 124 G C -1.619 173.088 174.900 -0.321 0.000 1.314 124 G CA -0.790 44.141 45.100 -0.282 0.000 0.915 124 G HN 0.402 nan 8.290 nan 0.000 0.499 125 E N 0.740 120.714 120.200 -0.378 0.000 2.103 125 E HA 0.360 4.710 4.350 0.000 0.000 0.254 125 E C -1.232 175.208 176.600 -0.267 0.000 0.940 125 E CA -0.239 56.023 56.400 -0.230 0.000 0.771 125 E CB 0.908 30.529 29.700 -0.133 0.000 1.153 125 E HN 0.433 nan 8.360 nan 0.000 0.428 126 Y N 0.713 121.013 120.300 -0.000 0.000 2.367 126 Y HA 0.164 4.714 4.550 0.000 0.000 0.342 126 Y C 0.708 176.609 175.900 0.002 0.000 0.979 126 Y CA -0.798 57.303 58.100 0.002 0.000 1.161 126 Y CB 1.210 39.672 38.460 0.002 0.000 1.155 126 Y HN 0.131 nan 8.280 nan 0.000 0.503 127 V N 6.399 126.408 119.914 0.159 0.000 2.180 127 V HA 0.074 4.194 4.120 0.000 0.000 0.265 127 V C 0.425 176.575 176.094 0.093 0.000 1.214 127 V CA -0.315 62.042 62.300 0.095 0.000 1.130 127 V CB -0.864 30.993 31.823 0.056 0.000 1.266 127 V HN 0.683 nan 8.190 nan 0.000 0.473 128 L N 1.658 122.936 121.223 0.092 0.000 2.584 128 L HA 0.482 4.822 4.340 0.000 0.000 0.153 128 L C 0.899 177.803 176.870 0.056 0.000 1.336 128 L CA 1.137 56.014 54.840 0.063 0.000 2.295 128 L CB 0.113 42.193 42.059 0.035 0.000 2.581 128 L HN 0.541 nan 8.230 nan 0.000 0.640 129 T N -2.315 112.277 114.554 0.062 0.000 3.225 129 T HA 0.258 4.608 4.350 0.000 0.000 0.356 129 T C -1.315 173.466 174.700 0.135 0.000 1.460 129 T CA -0.490 61.657 62.100 0.078 0.000 1.126 129 T CB 0.480 69.376 68.868 0.047 0.000 1.321 129 T HN 0.169 nan 8.240 nan 0.000 0.478 130 Y N 2.738 123.028 120.300 -0.018 0.000 2.576 130 Y HA 0.830 5.380 4.550 0.000 0.000 0.406 130 Y C 0.391 176.279 175.900 -0.021 0.000 1.381 130 Y CA -0.777 57.310 58.100 -0.022 0.000 1.763 130 Y CB 0.644 39.087 38.460 -0.027 0.000 1.736 130 Y HN 0.671 nan 8.280 nan 0.000 0.634 131 K N 0.342 120.383 120.400 -0.598 0.000 2.642 131 K HA 0.350 4.670 4.320 0.000 0.000 0.290 131 K C -2.968 173.360 176.600 -0.452 0.000 1.006 131 K CA -1.534 54.505 56.287 -0.413 0.000 0.869 131 K CB 2.247 34.562 32.500 -0.309 0.000 1.499 131 K HN 0.344 nan 8.250 nan 0.000 0.403 132 P HA 0.373 nan 4.420 nan 0.000 0.341 132 P C -0.709 176.587 177.300 -0.007 0.000 1.255 132 P CA -0.008 63.090 63.100 -0.004 0.000 0.790 132 P CB 0.503 32.280 31.700 0.128 0.000 1.437 133 H N -3.074 115.971 119.070 -0.042 0.000 1.452 133 H HA -0.211 4.345 4.556 0.000 0.000 0.090 133 H C -1.661 173.662 175.328 -0.009 0.000 0.952 133 H CA 0.093 56.128 56.048 -0.021 0.000 1.901 133 H CB -3.401 26.352 29.762 -0.015 0.000 2.257 133 H HN 0.216 nan 8.280 nan 0.000 0.961 134 P HA -0.044 nan 4.420 nan 0.000 0.238 134 P C -0.470 176.720 177.300 -0.183 0.000 1.090 134 P CA 1.174 64.165 63.100 -0.181 0.000 0.944 134 P CB -0.086 31.497 31.700 -0.194 0.000 0.881 135 E N 1.090 121.240 120.200 -0.083 0.000 2.425 135 E HA 0.233 4.583 4.350 0.000 0.000 0.258 135 E C -0.023 176.574 176.600 -0.005 0.000 1.151 135 E CA -0.243 56.132 56.400 -0.041 0.000 0.958 135 E CB 0.677 30.370 29.700 -0.011 0.000 0.968 135 E HN 0.134 nan 8.360 nan 0.000 0.451 136 V N 2.920 122.864 119.914 0.051 0.000 2.722 136 V HA 0.227 4.347 4.120 0.000 0.000 0.260 136 V C -2.698 173.451 176.094 0.091 0.000 0.941 136 V CA -1.889 60.454 62.300 0.071 0.000 0.888 136 V CB 1.540 33.421 31.823 0.095 0.000 1.059 136 V HN 0.470 nan 8.190 nan 0.000 0.486 137 P HA 0.377 nan 4.420 nan 0.000 0.276 137 P C -0.094 177.224 177.300 0.030 0.000 1.253 137 P CA 0.163 63.294 63.100 0.051 0.000 0.766 137 P CB 1.078 32.801 31.700 0.039 0.000 0.845 138 I N 1.809 122.392 120.570 0.022 0.000 3.078 138 I HA 0.387 4.557 4.170 0.000 0.000 0.318 138 I C 0.841 176.970 176.117 0.020 0.000 1.016 138 I CA -0.869 60.429 61.300 -0.004 0.000 1.130 138 I CB 0.574 38.547 38.000 -0.045 0.000 1.397 138 I HN 0.310 nan 8.210 nan 0.000 0.570 139 Q N 1.981 121.791 119.800 0.017 0.000 2.377 139 Q HA 0.647 4.987 4.340 0.000 0.000 0.271 139 Q C -1.804 174.221 176.000 0.041 0.000 1.077 139 Q CA -0.846 54.981 55.803 0.040 0.000 0.820 139 Q CB 2.491 31.248 28.738 0.032 0.000 1.347 139 Q HN 0.513 nan 8.270 nan 0.000 0.444 140 L N 2.265 123.537 121.223 0.082 0.000 2.386 140 L HA 0.521 4.861 4.340 0.000 0.000 0.271 140 L C -1.681 175.246 176.870 0.094 0.000 0.993 140 L CA -0.160 54.732 54.840 0.087 0.000 0.819 140 L CB 1.867 43.995 42.059 0.115 0.000 1.294 140 L HN 0.595 nan 8.230 nan 0.000 0.414 141 K N 5.404 125.839 120.400 0.059 0.000 2.562 141 K HA 0.393 4.713 4.320 0.000 0.000 0.206 141 K C -0.948 175.676 176.600 0.039 0.000 1.033 141 K CA -0.701 55.606 56.287 0.034 0.000 1.029 141 K CB 1.160 33.667 32.500 0.012 0.000 1.393 141 K HN 0.524 nan 8.250 nan 0.000 0.539 142 V N 0.377 120.334 119.914 0.071 0.000 2.420 142 V HA 0.029 4.149 4.120 0.000 0.000 0.274 142 V C 0.630 176.732 176.094 0.013 0.000 1.003 142 V CA -0.225 62.109 62.300 0.057 0.000 1.092 142 V CB 0.423 32.311 31.823 0.109 0.000 1.002 142 V HN 0.517 nan 8.190 nan 0.000 0.473 143 S N 3.667 119.363 115.700 -0.006 0.000 2.758 143 S HA 0.814 5.284 4.470 0.000 0.000 0.292 143 S C 0.072 174.639 174.600 -0.054 0.000 1.131 143 S CA -0.504 57.680 58.200 -0.027 0.000 0.997 143 S CB 1.790 64.978 63.200 -0.021 0.000 1.111 143 S HN 0.683 nan 8.310 nan 0.000 0.552 144 V N 0.352 120.226 119.914 -0.067 0.000 3.406 144 V HA 0.652 4.772 4.120 0.000 0.000 0.305 144 V C -0.284 175.751 176.094 -0.097 0.000 1.136 144 V CA -0.730 61.505 62.300 -0.108 0.000 1.011 144 V CB 0.743 32.507 31.823 -0.100 0.000 1.221 144 V HN 0.915 nan 8.190 nan 0.000 0.454 145 V N -0.403 119.438 119.914 -0.122 0.000 3.550 145 V HA 0.233 4.353 4.120 0.000 0.000 0.505 145 V C -0.055 175.996 176.094 -0.071 0.000 0.682 145 V CA 0.748 62.997 62.300 -0.084 0.000 2.053 145 V CB -1.772 30.022 31.823 -0.048 0.000 2.480 145 V HN 2.237 nan 8.190 nan 0.000 0.509 146 A N 0.000 122.786 122.820 -0.057 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