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 3cc8_1_A DATA FIRST_RESID 19 DATA SEQUENCE AVNPNLLKHI KKEWKEVLDI GCSSGALGAA IKENGTRVSG IEAFPEAAEQ DATA SEQUENCE AKEKLDHVVL GDIETXDXPY EEEQFDCVIF GDVLEHLFDP WAVIEKVKPY DATA SEQUENCE IKQNGVILAS IPNVSHISVL APLLAGNWTY TEYGLLDKTH IRFFTFNEXL DATA SEQUENCE RXFLKAGYSI SKVDRVYVDH KXYEPLIEEL YGICKKYRLG SGFXAETVVF DATA SEQUENCE QYIIEAEKSQ L 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.591 177.584 0.012 0.000 1.274 19 A CA 0.000 52.043 52.037 0.010 0.000 0.836 19 A CB 0.000 19.002 19.000 0.004 0.000 0.831 20 V N 2.520 122.440 119.914 0.010 0.000 2.740 20 V HA 0.113 4.234 4.120 0.002 0.000 0.303 20 V C 0.836 176.941 176.094 0.018 0.000 1.054 20 V CA -0.170 62.138 62.300 0.014 0.000 1.106 20 V CB 1.047 32.877 31.823 0.011 0.000 0.957 20 V HN 0.850 nan 8.190 nan 0.000 0.486 21 N N 6.638 125.355 118.700 0.028 0.000 2.406 21 N HA 0.226 4.968 4.740 0.002 0.000 0.251 21 N C -1.338 174.193 175.510 0.035 0.000 1.069 21 N CA -2.052 51.021 53.050 0.038 0.000 0.947 21 N CB 1.635 40.154 38.487 0.053 0.000 1.111 21 N HN 0.322 nan 8.380 nan 0.000 0.497 22 P HA -0.043 nan 4.420 nan 0.000 0.223 22 P C 0.470 177.783 177.300 0.022 0.000 1.151 22 P CA 0.762 63.870 63.100 0.013 0.000 0.787 22 P CB 0.498 32.199 31.700 0.001 0.000 0.788 23 N N 0.008 118.735 118.700 0.045 0.000 2.364 23 N HA -0.048 4.694 4.740 0.002 0.000 0.183 23 N C 1.840 177.444 175.510 0.156 0.000 1.022 23 N CA 0.864 53.962 53.050 0.081 0.000 0.883 23 N CB -0.416 38.123 38.487 0.087 0.000 0.965 23 N HN 0.290 nan 8.380 nan 0.000 0.438 24 L N -0.045 121.258 121.223 0.134 0.000 2.162 24 L HA -0.023 4.318 4.340 0.002 0.000 0.205 24 L C 2.096 179.049 176.870 0.140 0.000 1.086 24 L CA 0.226 55.176 54.840 0.183 0.000 0.778 24 L CB -0.248 41.879 42.059 0.113 0.000 0.928 24 L HN 0.057 nan 8.230 nan 0.000 0.446 25 L N 1.062 122.318 121.223 0.056 0.000 2.131 25 L HA -0.218 4.124 4.340 0.002 0.000 0.210 25 L C 2.592 179.434 176.870 -0.047 0.000 1.092 25 L CA 1.783 56.632 54.840 0.015 0.000 0.759 25 L CB -0.710 41.349 42.059 -0.001 0.000 0.903 25 L HN 0.322 nan 8.230 nan 0.000 0.435 26 K N -2.326 118.003 120.400 -0.118 0.000 2.360 26 K HA -0.169 4.153 4.320 0.002 0.000 0.201 26 K C 1.236 177.612 176.600 -0.373 0.000 1.046 26 K CA 1.371 57.508 56.287 -0.251 0.000 0.945 26 K CB -0.460 31.859 32.500 -0.301 0.000 0.750 26 K HN 0.458 nan 8.250 nan 0.000 0.464 27 H N 0.477 119.532 119.070 -0.025 0.000 2.539 27 H HA 0.167 4.724 4.556 0.002 0.000 0.269 27 H C 0.205 175.480 175.328 -0.088 0.000 0.980 27 H CA -0.208 55.826 56.048 -0.023 0.000 1.152 27 H CB 0.334 30.121 29.762 0.042 0.000 1.407 27 H HN 0.091 nan 8.280 nan 0.000 0.564 28 I N 2.753 123.293 120.570 -0.051 0.000 2.452 28 I HA -0.022 4.149 4.170 0.002 0.000 0.287 28 I C 0.643 176.412 176.117 -0.579 0.000 1.079 28 I CA -0.479 60.684 61.300 -0.229 0.000 1.387 28 I CB 0.496 38.475 38.000 -0.035 0.000 1.404 28 I HN -0.209 nan 8.210 nan 0.000 0.522 29 K N 6.915 126.493 120.400 -1.370 0.000 2.258 29 K HA 0.187 4.509 4.320 0.002 0.000 0.284 29 K C 0.974 177.162 176.600 -0.687 0.000 1.051 29 K CA -0.386 55.228 56.287 -1.120 0.000 0.923 29 K CB 1.120 32.684 32.500 -1.560 0.000 1.046 29 K HN 0.386 nan 8.250 nan 0.000 0.474 30 K N 1.567 121.755 120.400 -0.353 0.000 2.211 30 K HA -0.167 4.155 4.320 0.002 0.000 0.204 30 K C 1.418 177.957 176.600 -0.101 0.000 1.047 30 K CA 1.336 57.521 56.287 -0.170 0.000 0.935 30 K CB 0.312 32.742 32.500 -0.117 0.000 0.728 30 K HN 0.567 nan 8.250 nan 0.000 0.452 31 E N 0.115 120.231 120.200 -0.141 0.000 2.435 31 E HA -0.110 4.242 4.350 0.002 0.000 0.195 31 E C -0.131 176.549 176.600 0.133 0.000 1.029 31 E CA 0.100 56.490 56.400 -0.016 0.000 0.865 31 E CB -0.078 29.611 29.700 -0.018 0.000 0.833 31 E HN 0.131 nan 8.360 nan 0.000 0.510 32 W N 2.555 123.869 121.300 0.023 0.000 2.193 32 W HA 0.113 4.775 4.660 0.003 0.000 0.338 32 W C 1.354 177.892 176.519 0.032 0.000 1.310 32 W CA -0.573 56.791 57.345 0.031 0.000 1.243 32 W CB 0.512 29.995 29.460 0.038 0.000 1.165 32 W HN 0.016 nan 8.180 nan 0.000 0.566 33 K N 0.857 121.409 120.400 0.254 0.000 2.242 33 K HA 0.045 4.366 4.320 0.002 0.000 0.200 33 K C 0.182 176.854 176.600 0.121 0.000 1.050 33 K CA 0.728 57.101 56.287 0.143 0.000 0.981 33 K CB 0.499 33.050 32.500 0.086 0.000 0.795 33 K HN 0.340 nan 8.250 nan 0.000 0.477 34 E N 1.077 121.346 120.200 0.116 0.000 2.278 34 E HA 0.308 4.659 4.350 0.002 0.000 0.272 34 E C -1.444 175.283 176.600 0.212 0.000 0.890 34 E CA -0.440 56.046 56.400 0.144 0.000 0.770 34 E CB 2.815 32.537 29.700 0.036 0.000 1.212 34 E HN -0.208 nan 8.360 nan 0.000 0.415 35 V N 2.852 122.891 119.914 0.208 0.000 2.789 35 V HA 0.392 4.513 4.120 0.002 0.000 0.311 35 V C -0.922 175.029 176.094 -0.240 0.000 1.073 35 V CA -0.904 61.397 62.300 0.002 0.000 0.921 35 V CB 2.278 34.117 31.823 0.026 0.000 1.009 35 V HN 0.491 nan 8.190 nan 0.000 0.426 36 L N 3.460 124.244 121.223 -0.731 0.000 2.305 36 L HA 0.680 5.022 4.340 0.002 0.000 0.284 36 L C -0.769 175.757 176.870 -0.574 0.000 1.013 36 L CA 0.057 54.310 54.840 -0.979 0.000 0.819 36 L CB 1.425 42.395 42.059 -1.815 0.000 1.227 36 L HN 0.685 nan 8.230 nan 0.000 0.417 37 D N 5.299 125.472 120.400 -0.378 0.000 2.373 37 D HA 0.332 4.973 4.640 0.002 0.000 0.227 37 D C -0.554 175.574 176.300 -0.287 0.000 1.091 37 D CA -0.048 53.785 54.000 -0.278 0.000 0.840 37 D CB 0.635 41.346 40.800 -0.149 0.000 1.060 37 D HN 0.489 nan 8.370 nan 0.000 0.502 38 I N 3.124 123.465 120.570 -0.382 0.000 2.312 38 I HA 0.355 4.526 4.170 0.002 0.000 0.291 38 I C 1.125 177.135 176.117 -0.178 0.000 1.031 38 I CA -0.411 60.686 61.300 -0.338 0.000 1.293 38 I CB 1.294 38.940 38.000 -0.590 0.000 1.403 38 I HN 0.697 nan 8.210 nan 0.000 0.484 39 G N 4.636 113.377 108.800 -0.098 0.000 2.401 39 G HA2 -0.233 3.729 3.960 0.002 0.000 0.283 39 G HA3 -0.233 3.729 3.960 0.002 0.000 0.283 39 G C 0.541 175.410 174.900 -0.052 0.000 1.117 39 G CA -0.001 45.064 45.100 -0.058 0.000 1.051 39 G HN 0.951 nan 8.290 nan 0.000 0.510 40 C N -0.796 118.478 119.300 -0.044 0.000 2.576 40 C HA 0.565 5.026 4.460 0.002 0.000 0.267 40 C C 2.148 177.135 174.990 -0.005 0.000 1.364 40 C CA 0.629 59.626 59.018 -0.034 0.000 1.723 40 C CB -1.163 26.555 27.740 -0.035 0.000 1.778 40 C HN 2.284 nan 8.230 nan 0.000 0.572 41 S N 1.579 117.286 115.700 0.012 0.000 3.736 41 S HA -0.327 4.145 4.470 0.002 0.000 0.627 41 S C 1.359 175.984 174.600 0.043 0.000 2.426 41 S CA 2.776 61.002 58.200 0.043 0.000 4.022 41 S CB -1.597 61.621 63.200 0.031 0.000 0.237 41 S HN 1.806 nan 8.310 nan 0.000 0.967 42 S N 1.131 116.858 115.700 0.045 0.000 2.607 42 S HA 0.409 4.881 4.470 0.002 0.000 0.224 42 S C 1.674 176.283 174.600 0.016 0.000 0.969 42 S CA 1.014 59.233 58.200 0.032 0.000 0.927 42 S CB -0.225 62.998 63.200 0.039 0.000 0.772 42 S HN 2.449 nan 8.310 nan 0.000 0.533 43 G N 0.126 108.933 108.800 0.012 0.000 2.141 43 G HA2 -0.169 3.792 3.960 0.002 0.000 0.231 43 G HA3 -0.169 3.792 3.960 0.002 0.000 0.231 43 G C 0.894 175.799 174.900 0.009 0.000 0.984 43 G CA 0.072 45.176 45.100 0.007 0.000 0.660 43 G HN 1.059 nan 8.290 nan 0.000 0.525 44 A N -0.305 122.521 122.820 0.010 0.000 1.902 44 A HA 0.270 4.592 4.320 0.002 0.000 0.217 44 A C 2.366 179.956 177.584 0.011 0.000 1.181 44 A CA 2.242 54.285 52.037 0.010 0.000 0.623 44 A CB -0.267 18.740 19.000 0.011 0.000 0.818 44 A HN 1.328 nan 8.150 nan 0.000 0.443 45 L N 0.193 121.422 121.223 0.010 0.000 2.017 45 L HA -0.029 4.312 4.340 0.002 0.000 0.208 45 L C 2.407 179.287 176.870 0.017 0.000 1.073 45 L CA 2.460 57.308 54.840 0.013 0.000 0.745 45 L CB -1.142 40.923 42.059 0.012 0.000 0.894 45 L HN 0.296 nan 8.230 nan 0.000 0.432 46 G N -1.083 107.724 108.800 0.011 0.000 2.440 46 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 46 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 46 G C 1.612 176.527 174.900 0.025 0.000 1.154 46 G CA 0.912 46.022 45.100 0.017 0.000 0.767 46 G HN 0.669 nan 8.290 nan 0.000 0.552 47 A N 1.217 124.048 122.820 0.019 0.000 1.908 47 A HA 0.207 4.529 4.320 0.002 0.000 0.218 47 A C 2.839 180.434 177.584 0.019 0.000 1.181 47 A CA 2.388 54.436 52.037 0.019 0.000 0.627 47 A CB -0.845 18.164 19.000 0.014 0.000 0.818 47 A HN 0.826 nan 8.150 nan 0.000 0.445 48 A N 0.020 122.850 122.820 0.017 0.000 1.877 48 A HA -0.115 4.207 4.320 0.002 0.000 0.216 48 A C 2.123 179.719 177.584 0.020 0.000 1.186 48 A CA 1.596 53.642 52.037 0.014 0.000 0.620 48 A CB -0.664 18.343 19.000 0.011 0.000 0.822 48 A HN 0.510 nan 8.150 nan 0.000 0.443 49 I N -0.486 120.104 120.570 0.033 0.000 2.208 49 I HA -0.284 3.888 4.170 0.002 0.000 0.245 49 I C 2.335 178.484 176.117 0.052 0.000 1.097 49 I CA 1.601 62.932 61.300 0.052 0.000 1.363 49 I CB -0.308 37.741 38.000 0.082 0.000 1.051 49 I HN 0.291 nan 8.210 nan 0.000 0.413 50 K N 0.771 121.199 120.400 0.046 0.000 2.281 50 K HA -0.190 4.132 4.320 0.002 0.000 0.203 50 K C 1.748 178.368 176.600 0.033 0.000 1.046 50 K CA 1.133 57.447 56.287 0.045 0.000 0.938 50 K CB -0.156 32.368 32.500 0.040 0.000 0.737 50 K HN 0.427 nan 8.250 nan 0.000 0.458 51 E N 0.646 120.860 120.200 0.024 0.000 2.331 51 E HA -0.138 4.213 4.350 0.002 0.000 0.199 51 E C 1.075 177.682 176.600 0.012 0.000 1.008 51 E CA 0.600 57.009 56.400 0.014 0.000 0.843 51 E CB -0.013 29.691 29.700 0.007 0.000 0.761 51 E HN 0.319 nan 8.360 nan 0.000 0.507 52 N N -0.489 118.221 118.700 0.017 0.000 2.412 52 N HA -0.000 4.741 4.740 0.002 0.000 0.184 52 N C 1.184 176.710 175.510 0.027 0.000 1.101 52 N CA 0.936 53.994 53.050 0.014 0.000 0.881 52 N CB 1.199 39.691 38.487 0.008 0.000 0.969 52 N HN 0.301 nan 8.380 nan 0.000 0.459 53 G N -0.014 108.808 108.800 0.035 0.000 2.194 53 G HA2 -0.261 3.700 3.960 0.002 0.000 0.236 53 G HA3 -0.261 3.700 3.960 0.002 0.000 0.236 53 G C 0.203 175.139 174.900 0.059 0.000 0.987 53 G CA 0.259 45.384 45.100 0.041 0.000 0.635 53 G HN 0.316 nan 8.290 nan 0.000 0.520 54 T N 1.394 115.995 114.554 0.078 0.000 2.928 54 T HA 0.362 4.713 4.350 0.002 0.000 0.305 54 T C 0.683 175.441 174.700 0.096 0.000 1.035 54 T CA 0.176 62.342 62.100 0.110 0.000 1.145 54 T CB 1.201 70.160 68.868 0.151 0.000 0.963 54 T HN 0.506 nan 8.240 nan 0.000 0.545 55 R N 2.493 123.052 120.500 0.098 0.000 2.267 55 R HA 0.394 4.735 4.340 0.002 0.000 0.319 55 R C -1.218 175.154 176.300 0.119 0.000 1.067 55 R CA -0.296 55.861 56.100 0.095 0.000 0.936 55 R CB 0.262 30.611 30.300 0.082 0.000 1.006 55 R HN 0.415 nan 8.270 nan 0.000 0.452 56 V N 3.758 123.735 119.914 0.104 0.000 2.409 56 V HA 0.291 4.413 4.120 0.002 0.000 0.291 56 V C -0.420 175.732 176.094 0.097 0.000 1.020 56 V CA -0.652 61.699 62.300 0.085 0.000 0.848 56 V CB 1.882 33.737 31.823 0.054 0.000 0.990 56 V HN 0.803 nan 8.190 nan 0.000 0.430 57 S N 2.788 118.538 115.700 0.082 0.000 2.525 57 S HA 0.835 5.307 4.470 0.002 0.000 0.290 57 S C 0.324 174.910 174.600 -0.023 0.000 1.152 57 S CA -0.430 57.836 58.200 0.110 0.000 1.072 57 S CB 1.792 65.096 63.200 0.173 0.000 1.027 57 S HN 1.070 nan 8.310 nan 0.000 0.500 58 G N 1.136 109.961 108.800 0.042 0.000 2.533 58 G HA2 0.758 4.719 3.960 0.002 0.000 0.304 58 G HA3 0.758 4.719 3.960 0.002 0.000 0.304 58 G C -1.321 173.590 174.900 0.018 0.000 1.263 58 G CA -0.642 44.444 45.100 -0.024 0.000 0.964 58 G HN 0.641 nan 8.290 nan 0.000 0.479 59 I N 0.503 121.056 120.570 -0.029 0.000 2.498 59 I HA 0.504 4.675 4.170 0.002 0.000 0.290 59 I C -0.873 175.239 176.117 -0.008 0.000 1.032 59 I CA -0.716 60.587 61.300 0.004 0.000 1.073 59 I CB 2.477 40.478 38.000 0.001 0.000 1.251 59 I HN 0.447 nan 8.210 nan 0.000 0.426 60 E N 4.057 124.264 120.200 0.012 0.000 2.308 60 E HA 0.645 4.996 4.350 0.002 0.000 0.275 60 E C -0.648 175.981 176.600 0.049 0.000 0.890 60 E CA -0.513 55.904 56.400 0.029 0.000 0.754 60 E CB 2.113 31.832 29.700 0.031 0.000 1.207 60 E HN 0.579 nan 8.360 nan 0.000 0.426 61 A N 4.113 126.981 122.820 0.080 0.000 2.147 61 A HA 0.192 4.514 4.320 0.002 0.000 0.211 61 A C 0.165 177.844 177.584 0.159 0.000 1.160 61 A CA 0.034 52.128 52.037 0.096 0.000 0.781 61 A CB -0.070 18.983 19.000 0.089 0.000 0.842 61 A HN 0.416 nan 8.150 nan 0.000 0.475 62 F N 0.933 120.882 119.950 -0.001 0.000 2.391 62 F HA 0.492 5.021 4.527 0.002 0.000 0.359 62 F C -2.084 173.714 175.800 -0.004 0.000 1.122 62 F CA -3.079 54.922 58.000 0.000 0.000 1.120 62 F CB 1.575 40.576 39.000 0.001 0.000 1.142 62 F HN -0.069 nan 8.300 nan 0.000 0.483 63 P HA -0.145 nan 4.420 nan 0.000 0.215 63 P C 1.508 178.510 177.300 -0.496 0.000 1.153 63 P CA 2.548 65.425 63.100 -0.372 0.000 0.853 63 P CB 0.009 31.538 31.700 -0.285 0.000 0.788 64 E N 0.022 119.647 120.200 -0.959 0.000 2.051 64 E HA -0.158 4.193 4.350 0.002 0.000 0.192 64 E C 2.154 178.571 176.600 -0.305 0.000 0.991 64 E CA 1.656 57.694 56.400 -0.603 0.000 0.799 64 E CB -1.646 27.678 29.700 -0.626 0.000 0.748 64 E HN 0.263 nan 8.360 nan 0.000 0.449 65 A N 0.991 123.668 122.820 -0.239 0.000 1.858 65 A HA 0.224 4.546 4.320 0.002 0.000 0.216 65 A C 2.870 180.439 177.584 -0.025 0.000 1.190 65 A CA 2.712 54.771 52.037 0.037 0.000 0.617 65 A CB -0.886 18.266 19.000 0.253 0.000 0.827 65 A HN 1.083 nan 8.150 nan 0.000 0.443 66 A N -0.846 121.936 122.820 -0.063 0.000 1.940 66 A HA -0.129 4.192 4.320 0.002 0.000 0.219 66 A C 2.059 179.603 177.584 -0.066 0.000 1.176 66 A CA 2.161 54.166 52.037 -0.053 0.000 0.631 66 A CB -0.727 18.237 19.000 -0.060 0.000 0.814 66 A HN 0.500 nan 8.150 nan 0.000 0.446 67 E N -0.497 119.647 120.200 -0.094 0.000 2.106 67 E HA -0.177 4.174 4.350 0.002 0.000 0.192 67 E C 2.236 178.805 176.600 -0.052 0.000 0.984 67 E CA 1.497 57.851 56.400 -0.078 0.000 0.806 67 E CB -0.392 29.250 29.700 -0.095 0.000 0.750 67 E HN 0.864 nan 8.360 nan 0.000 0.458 68 Q N -0.483 119.291 119.800 -0.043 0.000 2.046 68 Q HA -0.021 4.320 4.340 0.002 0.000 0.200 68 Q C 2.508 178.499 176.000 -0.014 0.000 0.975 68 Q CA 1.448 57.238 55.803 -0.021 0.000 0.836 68 Q CB -0.354 28.381 28.738 -0.005 0.000 0.896 68 Q HN 0.509 nan 8.270 nan 0.000 0.428 69 A N 1.517 124.330 122.820 -0.013 0.000 1.978 69 A HA -0.234 4.088 4.320 0.002 0.000 0.220 69 A C 1.888 179.464 177.584 -0.014 0.000 1.170 69 A CA 1.509 53.541 52.037 -0.008 0.000 0.636 69 A CB -0.342 18.654 19.000 -0.006 0.000 0.810 69 A HN 0.193 nan 8.150 nan 0.000 0.448 70 K N -0.796 119.587 120.400 -0.027 0.000 2.147 70 K HA -0.118 4.204 4.320 0.002 0.000 0.205 70 K C 2.123 178.711 176.600 -0.020 0.000 1.049 70 K CA 1.472 57.739 56.287 -0.034 0.000 0.936 70 K CB -0.159 32.311 32.500 -0.050 0.000 0.722 70 K HN 0.651 nan 8.250 nan 0.000 0.446 71 E N 1.521 121.712 120.200 -0.015 0.000 2.435 71 E HA -0.082 4.269 4.350 0.002 0.000 0.195 71 E C 1.446 178.047 176.600 0.001 0.000 1.029 71 E CA 0.725 57.121 56.400 -0.007 0.000 0.865 71 E CB -0.197 29.497 29.700 -0.009 0.000 0.833 71 E HN 0.351 nan 8.360 nan 0.000 0.510 72 K N -1.107 119.295 120.400 0.003 0.000 2.329 72 K HA 0.334 4.655 4.320 0.002 0.000 0.198 72 K C 0.753 177.364 176.600 0.018 0.000 1.085 72 K CA -0.080 56.214 56.287 0.010 0.000 0.961 72 K CB 0.531 33.036 32.500 0.009 0.000 0.971 72 K HN 0.234 nan 8.250 nan 0.000 0.502 73 L N 1.094 122.329 121.223 0.020 0.000 2.365 73 L HA 0.190 4.532 4.340 0.002 0.000 0.267 73 L C 0.811 177.712 176.870 0.052 0.000 1.033 73 L CA -0.606 54.256 54.840 0.037 0.000 0.802 73 L CB 0.746 42.826 42.059 0.035 0.000 1.267 73 L HN 0.025 nan 8.230 nan 0.000 0.457 74 D N -1.355 119.095 120.400 0.084 0.000 2.234 74 D HA -0.059 4.582 4.640 0.002 0.000 0.205 74 D C 0.301 176.706 176.300 0.175 0.000 0.962 74 D CA 1.483 55.550 54.000 0.112 0.000 0.855 74 D CB 0.429 41.300 40.800 0.118 0.000 0.951 74 D HN 0.348 nan 8.370 nan 0.000 0.500 75 H N -0.436 118.673 119.070 0.066 0.000 3.087 75 H HA 0.312 4.870 4.556 0.002 0.000 0.348 75 H C -1.887 173.484 175.328 0.072 0.000 1.092 75 H CA -0.329 55.767 56.048 0.079 0.000 1.285 75 H CB 1.520 31.363 29.762 0.135 0.000 1.875 75 H HN -0.314 nan 8.280 nan 0.000 0.512 76 V N 5.277 125.042 119.914 -0.249 0.000 2.638 76 V HA 0.320 4.441 4.120 0.002 0.000 0.306 76 V C -0.311 175.668 176.094 -0.192 0.000 1.052 76 V CA -0.796 61.436 62.300 -0.113 0.000 0.885 76 V CB 2.041 33.819 31.823 -0.074 0.000 0.999 76 V HN 0.495 nan 8.190 nan 0.000 0.424 77 V N 5.322 125.217 119.914 -0.031 0.000 2.398 77 V HA 0.414 4.535 4.120 0.002 0.000 0.286 77 V C -0.278 175.809 176.094 -0.011 0.000 1.026 77 V CA -0.625 61.664 62.300 -0.019 0.000 0.868 77 V CB 1.673 33.535 31.823 0.066 0.000 0.982 77 V HN 0.678 nan 8.190 nan 0.000 0.443 78 L N 5.718 126.923 121.223 -0.029 0.000 2.283 78 L HA 0.820 5.161 4.340 0.002 0.000 0.287 78 L C 0.391 177.262 176.870 0.001 0.000 1.073 78 L CA 1.002 55.833 54.840 -0.016 0.000 0.822 78 L CB 0.023 42.061 42.059 -0.036 0.000 1.186 78 L HN 0.841 nan 8.230 nan 0.000 0.436 79 G N 3.251 112.063 108.800 0.019 0.000 2.349 79 G HA2 0.265 4.227 3.960 0.002 0.000 0.294 79 G HA3 0.265 4.227 3.960 0.002 0.000 0.294 79 G C -2.042 172.882 174.900 0.041 0.000 1.380 79 G CA -0.714 44.403 45.100 0.027 0.000 0.811 79 G HN 0.470 nan 8.290 nan 0.000 0.519 80 D N -0.081 120.347 120.400 0.046 0.000 2.373 80 D HA 0.366 5.008 4.640 0.002 0.000 0.227 80 D C 1.333 177.673 176.300 0.066 0.000 1.091 80 D CA -0.754 53.281 54.000 0.058 0.000 0.840 80 D CB 1.449 42.283 40.800 0.057 0.000 1.060 80 D HN 0.231 nan 8.370 nan 0.000 0.502 81 I N 3.855 124.470 120.570 0.075 0.000 2.315 81 I HA -0.215 3.956 4.170 0.002 0.000 0.251 81 I C 1.600 177.780 176.117 0.106 0.000 1.125 81 I CA 1.648 63.002 61.300 0.091 0.000 1.392 81 I CB -0.040 38.024 38.000 0.107 0.000 1.065 81 I HN 0.526 nan 8.210 nan 0.000 0.424 82 E N -0.179 120.085 120.200 0.106 0.000 2.204 82 E HA -0.102 4.250 4.350 0.002 0.000 0.194 82 E C 0.964 177.624 176.600 0.101 0.000 0.989 82 E CA 1.304 57.773 56.400 0.115 0.000 0.824 82 E CB -0.255 29.521 29.700 0.127 0.000 0.756 82 E HN 0.668 nan 8.360 nan 0.000 0.477 88 Y N -0.409 119.820 120.300 -0.118 0.000 2.602 88 Y HA 0.569 5.121 4.550 0.003 0.000 0.342 88 Y C 0.822 176.770 175.900 0.081 0.000 1.029 88 Y CA -1.043 57.009 58.100 -0.081 0.000 1.080 88 Y CB 1.261 39.685 38.460 -0.060 0.000 1.284 88 Y HN -0.159 nan 8.280 nan 0.000 0.485 89 E N 0.846 121.157 120.200 0.184 0.000 2.349 89 E HA 0.147 4.499 4.350 0.002 0.000 0.265 89 E C -0.759 175.960 176.600 0.198 0.000 1.064 89 E CA -0.518 55.959 56.400 0.128 0.000 0.886 89 E CB 0.813 30.510 29.700 -0.005 0.000 1.036 89 E HN 0.611 nan 8.360 nan 0.000 0.413 90 E N 1.200 121.445 120.200 0.076 0.000 2.414 90 E HA -0.065 4.286 4.350 0.002 0.000 0.263 90 E C -0.285 176.286 176.600 -0.047 0.000 1.000 90 E CA 0.555 56.923 56.400 -0.054 0.000 0.914 90 E CB 0.221 29.860 29.700 -0.102 0.000 0.948 90 E HN 0.409 nan 8.360 nan 0.000 0.444 91 E N 1.289 121.458 120.200 -0.052 0.000 2.791 91 E HA -0.340 4.011 4.350 0.002 0.000 0.271 91 E C 0.847 177.384 176.600 -0.106 0.000 1.044 91 E CA 0.541 56.909 56.400 -0.054 0.000 0.814 91 E CB -0.823 28.844 29.700 -0.053 0.000 1.400 91 E HN 0.613 nan 8.360 nan 0.000 0.423 92 Q N -0.592 119.094 119.800 -0.191 0.000 2.123 92 Q HA -0.052 4.289 4.340 0.002 0.000 0.199 92 Q C 0.004 175.675 176.000 -0.549 0.000 0.966 92 Q CA 0.960 56.476 55.803 -0.478 0.000 0.845 92 Q CB 0.290 28.520 28.738 -0.848 0.000 0.907 92 Q HN 0.208 nan 8.270 nan 0.000 0.439 93 F N 0.807 120.718 119.950 -0.066 0.000 2.427 93 F HA 0.223 4.751 4.527 0.002 0.000 0.346 93 F C 0.697 176.372 175.800 -0.208 0.000 1.120 93 F CA -1.099 56.813 58.000 -0.147 0.000 1.033 93 F CB 1.347 40.237 39.000 -0.183 0.000 1.126 93 F HN -0.042 nan 8.300 nan 0.000 0.462 94 D N 1.083 121.407 120.400 -0.126 0.000 2.144 94 D HA -0.147 4.494 4.640 0.002 0.000 0.199 94 D C 0.243 176.128 176.300 -0.691 0.000 0.984 94 D CA 1.407 55.142 54.000 -0.441 0.000 0.834 94 D CB 0.366 40.731 40.800 -0.725 0.000 0.955 94 D HN 0.366 nan 8.370 nan 0.000 0.465 95 C N 0.580 119.504 119.300 -0.626 0.000 2.782 95 C HA 0.438 4.900 4.460 0.002 0.000 0.328 95 C C -1.051 173.712 174.990 -0.379 0.000 1.145 95 C CA -0.673 57.976 59.018 -0.616 0.000 1.358 95 C CB 1.138 28.212 27.740 -1.109 0.000 1.841 95 C HN -0.089 nan 8.230 nan 0.000 0.477 96 V N 7.020 126.758 119.914 -0.293 0.000 2.370 96 V HA 0.482 4.603 4.120 0.002 0.000 0.283 96 V C 0.008 175.909 176.094 -0.322 0.000 1.023 96 V CA -0.211 61.860 62.300 -0.382 0.000 0.857 96 V CB 1.404 33.042 31.823 -0.309 0.000 0.985 96 V HN 0.725 nan 8.190 nan 0.000 0.443 97 I N 5.049 125.385 120.570 -0.391 0.000 2.336 97 I HA 0.412 4.583 4.170 0.002 0.000 0.292 97 I C -0.829 175.047 176.117 -0.403 0.000 0.991 97 I CA -0.111 61.043 61.300 -0.242 0.000 1.227 97 I CB 1.145 39.063 38.000 -0.136 0.000 1.366 97 I HN 0.454 nan 8.210 nan 0.000 0.466 98 F N 4.277 124.179 119.950 -0.080 0.000 2.366 98 F HA 0.376 4.904 4.527 0.002 0.000 0.357 98 F C 0.957 176.724 175.800 -0.056 0.000 1.107 98 F CA -0.651 57.304 58.000 -0.074 0.000 1.208 98 F CB 1.248 40.201 39.000 -0.078 0.000 1.464 98 F HN 0.463 nan 8.300 nan 0.000 0.501 99 G N 1.438 110.279 108.800 0.068 0.000 2.530 99 G HA2 0.272 4.234 3.960 0.002 0.000 0.313 99 G HA3 0.272 4.234 3.960 0.002 0.000 0.313 99 G C -0.185 174.744 174.900 0.047 0.000 0.971 99 G CA -0.427 44.703 45.100 0.051 0.000 1.237 99 G HN 0.659 nan 8.290 nan 0.000 0.446 100 D N 0.887 121.325 120.400 0.063 0.000 2.760 100 D HA -0.207 4.434 4.640 0.002 0.000 0.244 100 D C 1.241 177.566 176.300 0.042 0.000 1.123 100 D CA 1.193 55.239 54.000 0.076 0.000 0.719 100 D CB -1.489 39.367 40.800 0.095 0.000 1.045 100 D HN 0.765 nan 8.370 nan 0.000 0.426 101 V N -4.334 115.626 119.914 0.077 0.000 3.368 101 V HA 0.116 4.238 4.120 0.002 0.000 0.255 101 V C 2.231 178.396 176.094 0.118 0.000 1.466 101 V CA -0.073 62.271 62.300 0.072 0.000 1.095 101 V CB -0.259 31.625 31.823 0.100 0.000 0.899 101 V HN 0.217 nan 8.190 nan 0.000 0.440 102 L N 1.977 123.194 121.223 -0.010 0.000 2.083 102 L HA -0.080 4.262 4.340 0.002 0.000 0.209 102 L C 2.883 179.690 176.870 -0.105 0.000 1.083 102 L CA 2.317 57.044 54.840 -0.188 0.000 0.752 102 L CB -0.573 41.198 42.059 -0.480 0.000 0.899 102 L HN 0.605 nan 8.230 nan 0.000 0.433 103 E N -0.594 119.565 120.200 -0.068 0.000 2.478 103 E HA -0.200 4.151 4.350 0.002 0.000 0.198 103 E C 1.319 177.732 176.600 -0.312 0.000 1.046 103 E CA 1.095 57.359 56.400 -0.226 0.000 0.870 103 E CB -0.348 29.044 29.700 -0.514 0.000 0.818 103 E HN 0.637 nan 8.360 nan 0.000 0.527 104 H N 0.332 119.340 119.070 -0.103 0.000 2.563 104 H HA 0.280 4.838 4.556 0.002 0.000 0.264 104 H C 0.608 175.941 175.328 0.010 0.000 0.957 104 H CA -0.013 56.033 56.048 -0.002 0.000 1.173 104 H CB 0.795 30.586 29.762 0.048 0.000 1.420 104 H HN 0.069 nan 8.280 nan 0.000 0.551 105 L N 0.089 121.357 121.223 0.075 0.000 2.360 105 L HA 0.070 4.412 4.340 0.002 0.000 0.271 105 L C 1.272 178.181 176.870 0.066 0.000 1.057 105 L CA -0.568 54.319 54.840 0.078 0.000 0.803 105 L CB 1.006 43.080 42.059 0.026 0.000 1.207 105 L HN -0.008 nan 8.230 nan 0.000 0.445 106 F N 0.680 120.643 119.950 0.022 0.000 2.146 106 F HA -0.095 4.433 4.527 0.003 0.000 0.298 106 F C 1.160 177.020 175.800 0.100 0.000 1.096 106 F CA 1.299 59.329 58.000 0.051 0.000 1.275 106 F CB 0.271 39.309 39.000 0.063 0.000 1.008 106 F HN 0.471 nan 8.300 nan 0.000 0.480 107 D N 0.348 120.810 120.400 0.103 0.000 2.502 107 D HA 0.216 4.857 4.640 0.002 0.000 0.301 107 D C -1.955 174.347 176.300 0.003 0.000 1.202 107 D CA -2.277 51.800 54.000 0.128 0.000 0.878 107 D CB 0.713 41.675 40.800 0.271 0.000 1.062 107 D HN 0.038 nan 8.370 nan 0.000 0.499 108 P HA -0.102 nan 4.420 nan 0.000 0.218 108 P C 1.666 178.703 177.300 -0.439 0.000 1.149 108 P CA 0.706 63.517 63.100 -0.482 0.000 0.817 108 P CB 0.099 31.374 31.700 -0.709 0.000 0.785 109 W N 0.651 121.873 121.300 -0.130 0.000 2.358 109 W HA -0.032 4.629 4.660 0.002 0.000 0.303 109 W C 2.539 179.009 176.519 -0.082 0.000 1.208 109 W CA 1.027 58.289 57.345 -0.138 0.000 1.274 109 W CB -1.599 27.804 29.460 -0.095 0.000 1.138 109 W HN 0.015 nan 8.180 nan 0.000 0.515 110 A N 0.314 123.263 122.820 0.215 0.000 1.930 110 A HA -0.072 4.249 4.320 0.002 0.000 0.217 110 A C 2.181 179.832 177.584 0.112 0.000 1.175 110 A CA 1.825 53.955 52.037 0.156 0.000 0.627 110 A CB -0.970 18.130 19.000 0.167 0.000 0.815 110 A HN 0.057 nan 8.150 nan 0.000 0.443 111 V N 1.064 121.013 119.914 0.059 0.000 2.427 111 V HA -0.255 3.866 4.120 0.002 0.000 0.248 111 V C 2.502 178.649 176.094 0.089 0.000 1.051 111 V CA 1.874 64.222 62.300 0.079 0.000 1.048 111 V CB -0.859 30.997 31.823 0.056 0.000 0.666 111 V HN 0.780 nan 8.190 nan 0.000 0.456 112 I N -1.723 118.804 120.570 -0.072 0.000 2.493 112 I HA -0.119 4.053 4.170 0.002 0.000 0.254 112 I C 2.262 178.518 176.117 0.233 0.000 1.160 112 I CA 1.615 62.900 61.300 -0.025 0.000 1.445 112 I CB -0.543 37.268 38.000 -0.314 0.000 1.086 112 I HN 0.213 nan 8.210 nan 0.000 0.433 113 E N 1.968 122.281 120.200 0.187 0.000 2.107 113 E HA -0.202 4.149 4.350 0.002 0.000 0.191 113 E C 2.061 178.779 176.600 0.197 0.000 0.982 113 E CA 1.086 57.602 56.400 0.194 0.000 0.809 113 E CB -0.217 29.564 29.700 0.135 0.000 0.756 113 E HN 0.618 nan 8.360 nan 0.000 0.459 114 K N 1.442 121.965 120.400 0.205 0.000 2.057 114 K HA -0.127 4.195 4.320 0.002 0.000 0.207 114 K C 2.152 178.960 176.600 0.346 0.000 1.049 114 K CA 1.592 58.023 56.287 0.240 0.000 0.931 114 K CB 0.008 32.638 32.500 0.217 0.000 0.714 114 K HN 0.107 nan 8.250 nan 0.000 0.440 115 V N -1.231 118.899 119.914 0.360 0.000 3.041 115 V HA -0.058 4.063 4.120 0.002 0.000 0.260 115 V C 2.102 178.447 176.094 0.419 0.000 1.105 115 V CA 1.424 63.985 62.300 0.436 0.000 1.125 115 V CB -0.529 31.497 31.823 0.338 0.000 0.730 115 V HN 0.255 nan 8.190 nan 0.000 0.479 116 K N 1.397 121.982 120.400 0.308 0.000 2.063 116 K HA -0.097 4.225 4.320 0.002 0.000 0.208 116 K C -0.174 176.453 176.600 0.045 0.000 1.048 116 K CA 2.030 58.439 56.287 0.204 0.000 0.928 116 K CB -1.112 31.439 32.500 0.085 0.000 0.713 116 K HN 0.498 nan 8.250 nan 0.000 0.442 117 P HA -0.126 nan 4.420 nan 0.000 0.225 117 P C 0.126 177.188 177.300 -0.396 0.000 1.148 117 P CA 1.149 64.056 63.100 -0.321 0.000 0.779 117 P CB -0.013 31.378 31.700 -0.515 0.000 0.780 118 Y N -1.377 118.999 120.300 0.126 0.000 2.466 118 Y HA 0.202 4.754 4.550 0.002 0.000 0.272 118 Y C 1.263 177.258 175.900 0.157 0.000 1.169 118 Y CA -0.383 57.811 58.100 0.156 0.000 1.285 118 Y CB -0.523 38.106 38.460 0.282 0.000 1.078 118 Y HN -0.103 nan 8.280 nan 0.000 0.523 119 I N 0.888 121.574 120.570 0.194 0.000 2.396 119 I HA 0.143 4.315 4.170 0.002 0.000 0.292 119 I C 0.244 176.387 176.117 0.043 0.000 0.999 119 I CA -0.896 60.488 61.300 0.140 0.000 1.310 119 I CB 1.137 39.232 38.000 0.158 0.000 1.404 119 I HN -0.071 nan 8.210 nan 0.000 0.496 120 K N 3.365 123.772 120.400 0.012 0.000 2.397 120 K HA -0.018 4.304 4.320 0.002 0.000 0.265 120 K C 0.082 176.678 176.600 -0.007 0.000 0.982 120 K CA -0.267 56.011 56.287 -0.016 0.000 0.931 120 K CB 0.271 32.752 32.500 -0.032 0.000 0.943 120 K HN 0.401 nan 8.250 nan 0.000 0.501 121 Q N 2.071 121.864 119.800 -0.011 0.000 2.269 121 Q HA -0.154 4.187 4.340 0.002 0.000 0.300 121 Q C -0.688 175.317 176.000 0.009 0.000 1.070 121 Q CA 1.398 57.198 55.803 -0.005 0.000 0.957 121 Q CB -0.474 28.260 28.738 -0.006 0.000 1.131 121 Q HN 0.697 nan 8.270 nan 0.000 0.377 122 N N 0.801 119.511 118.700 0.017 0.000 2.815 122 N HA -0.255 4.486 4.740 0.002 0.000 0.247 122 N C 0.244 175.777 175.510 0.039 0.000 1.030 122 N CA 0.435 53.506 53.050 0.035 0.000 0.881 122 N CB -1.431 37.083 38.487 0.044 0.000 1.134 122 N HN 0.720 nan 8.380 nan 0.000 0.582 123 G N 0.135 108.942 108.800 0.013 0.000 2.653 123 G HA2 0.535 4.497 3.960 0.002 0.000 0.265 123 G HA3 0.535 4.497 3.960 0.002 0.000 0.265 123 G C 0.169 175.076 174.900 0.011 0.000 1.237 123 G CA 0.158 45.239 45.100 -0.032 0.000 0.946 123 G HN 0.593 nan 8.290 nan 0.000 0.522 124 V N -2.215 117.666 119.914 -0.055 0.000 3.007 124 V HA 0.704 4.825 4.120 0.002 0.000 0.311 124 V C -0.311 175.756 176.094 -0.046 0.000 1.120 124 V CA -1.293 61.000 62.300 -0.011 0.000 0.980 124 V CB 1.799 33.626 31.823 0.007 0.000 1.033 124 V HN 0.639 nan 8.190 nan 0.000 0.429 125 I N 3.075 123.616 120.570 -0.048 0.000 2.385 125 I HA 0.455 4.626 4.170 0.002 0.000 0.294 125 I C -0.774 175.284 176.117 -0.099 0.000 0.988 125 I CA -0.558 60.708 61.300 -0.057 0.000 1.265 125 I CB 1.696 39.649 38.000 -0.078 0.000 1.388 125 I HN 0.573 nan 8.210 nan 0.000 0.480 126 L N 7.368 128.575 121.223 -0.027 0.000 2.319 126 L HA 0.767 5.109 4.340 0.002 0.000 0.281 126 L C -0.566 176.324 176.870 0.033 0.000 1.005 126 L CA -0.080 54.746 54.840 -0.024 0.000 0.828 126 L CB 1.184 43.274 42.059 0.052 0.000 1.227 126 L HN 0.650 nan 8.230 nan 0.000 0.415 127 A N 3.264 126.076 122.820 -0.013 0.000 2.393 127 A HA 0.759 5.081 4.320 0.002 0.000 0.306 127 A C -0.902 176.690 177.584 0.015 0.000 1.050 127 A CA -0.500 51.575 52.037 0.062 0.000 0.724 127 A CB 1.673 20.734 19.000 0.103 0.000 1.248 127 A HN 0.640 nan 8.150 nan 0.000 0.424 128 S N 1.567 117.290 115.700 0.037 0.000 2.489 128 S HA 0.799 5.271 4.470 0.002 0.000 0.291 128 S C -0.688 173.918 174.600 0.010 0.000 1.151 128 S CA -0.409 57.810 58.200 0.031 0.000 1.082 128 S CB -0.005 63.224 63.200 0.048 0.000 1.019 128 S HN 0.523 nan 8.310 nan 0.000 0.492 129 I N 5.744 126.322 120.570 0.013 0.000 2.571 129 I HA 0.380 4.551 4.170 0.002 0.000 0.289 129 I C -2.502 173.627 176.117 0.019 0.000 1.115 129 I CA -2.278 59.005 61.300 -0.029 0.000 1.045 129 I CB 2.682 40.612 38.000 -0.116 0.000 1.238 129 I HN 0.464 nan 8.210 nan 0.000 0.424 130 P HA 0.096 nan 4.420 nan 0.000 0.274 130 P C -1.088 176.227 177.300 0.025 0.000 1.231 130 P CA -0.343 62.695 63.100 -0.104 0.000 0.790 130 P CB 0.795 32.406 31.700 -0.148 0.000 0.951 131 N N 1.755 120.439 118.700 -0.027 0.000 2.457 131 N HA 0.063 4.804 4.740 0.002 0.000 0.250 131 N C 0.743 176.320 175.510 0.112 0.000 0.982 131 N CA -0.269 52.861 53.050 0.134 0.000 0.941 131 N CB 0.519 39.105 38.487 0.164 0.000 1.120 131 N HN 0.009 nan 8.380 nan 0.000 0.505 132 V N 3.006 123.037 119.914 0.195 0.000 2.913 132 V HA -0.114 4.008 4.120 0.002 0.000 0.260 132 V C 1.698 177.874 176.094 0.136 0.000 1.098 132 V CA 2.182 64.590 62.300 0.180 0.000 1.121 132 V CB -0.642 31.353 31.823 0.286 0.000 0.714 132 V HN 0.835 nan 8.190 nan 0.000 0.487 133 S N -1.567 114.223 115.700 0.151 0.000 2.593 133 S HA -0.030 4.442 4.470 0.002 0.000 0.217 133 S C 0.983 175.612 174.600 0.047 0.000 0.966 133 S CA -0.247 58.024 58.200 0.119 0.000 0.914 133 S CB -0.653 62.635 63.200 0.146 0.000 0.776 133 S HN 0.774 nan 8.310 nan 0.000 0.523 134 H N 1.026 120.070 119.070 -0.043 0.000 3.038 134 H HA 0.024 4.581 4.556 0.002 0.000 0.338 134 H C 1.312 176.561 175.328 -0.133 0.000 1.041 134 H CA 0.433 56.422 56.048 -0.098 0.000 1.394 134 H CB 0.477 30.192 29.762 -0.078 0.000 1.357 134 H HN 0.259 nan 8.280 nan 0.000 0.600 135 I N 4.118 124.188 120.570 -0.832 0.000 2.423 135 I HA -0.276 3.896 4.170 0.002 0.000 0.254 135 I C 2.446 178.195 176.117 -0.614 0.000 1.151 135 I CA 1.849 62.733 61.300 -0.693 0.000 1.421 135 I CB -0.521 36.948 38.000 -0.885 0.000 1.079 135 I HN 0.661 nan 8.210 nan 0.000 0.431 136 S N -1.561 113.871 115.700 -0.446 0.000 2.481 136 S HA -0.038 4.434 4.470 0.002 0.000 0.231 136 S C 1.758 176.346 174.600 -0.020 0.000 0.996 136 S CA 1.073 59.240 58.200 -0.056 0.000 0.942 136 S CB -0.637 62.746 63.200 0.305 0.000 0.768 136 S HN 0.261 nan 8.310 nan 0.000 0.520 137 V N 1.203 121.081 119.914 -0.061 0.000 2.672 137 V HA 0.156 4.278 4.120 0.002 0.000 0.242 137 V C 2.443 178.488 176.094 -0.083 0.000 1.059 137 V CA 0.679 62.893 62.300 -0.143 0.000 1.081 137 V CB -0.581 31.130 31.823 -0.188 0.000 0.752 137 V HN 0.397 nan 8.190 nan 0.000 0.472 138 L N 0.480 121.674 121.223 -0.049 0.000 1.989 138 L HA -0.204 4.137 4.340 0.002 0.000 0.211 138 L C 2.834 179.717 176.870 0.021 0.000 1.071 138 L CA 2.026 56.873 54.840 0.013 0.000 0.749 138 L CB -0.896 41.185 42.059 0.036 0.000 0.890 138 L HN 0.395 nan 8.230 nan 0.000 0.431 139 A N 0.455 123.272 122.820 -0.005 0.000 1.873 139 A HA -0.163 4.159 4.320 0.002 0.000 0.218 139 A C -0.042 177.583 177.584 0.069 0.000 1.193 139 A CA 1.997 54.075 52.037 0.068 0.000 0.629 139 A CB -1.941 17.163 19.000 0.172 0.000 0.826 139 A HN 0.308 nan 8.150 nan 0.000 0.447 140 P HA -0.117 nan 4.420 nan 0.000 0.218 140 P C 1.579 178.902 177.300 0.039 0.000 1.149 140 P CA 0.732 63.852 63.100 0.033 0.000 0.817 140 P CB -0.076 31.619 31.700 -0.008 0.000 0.785 141 L N -0.719 120.534 121.223 0.050 0.000 2.017 141 L HA -0.127 4.214 4.340 0.002 0.000 0.208 141 L C 2.145 179.053 176.870 0.064 0.000 1.073 141 L CA 1.761 56.658 54.840 0.096 0.000 0.745 141 L CB -1.458 40.691 42.059 0.150 0.000 0.894 141 L HN -0.124 nan 8.230 nan 0.000 0.432 142 L N -0.391 120.864 121.223 0.053 0.000 2.079 142 L HA -0.183 4.159 4.340 0.002 0.000 0.210 142 L C 2.443 179.334 176.870 0.036 0.000 1.081 142 L CA 1.182 56.046 54.840 0.039 0.000 0.752 142 L CB -0.879 41.206 42.059 0.042 0.000 0.896 142 L HN 0.378 nan 8.230 nan 0.000 0.433 143 A N -0.370 122.476 122.820 0.042 0.000 2.239 143 A HA 0.203 4.525 4.320 0.002 0.000 0.209 143 A C 1.709 179.312 177.584 0.032 0.000 1.171 143 A CA 0.853 52.913 52.037 0.037 0.000 0.768 143 A CB -0.640 18.385 19.000 0.042 0.000 0.790 143 A HN 0.576 nan 8.150 nan 0.000 0.478 144 G N -1.117 107.705 108.800 0.036 0.000 2.132 144 G HA2 -0.228 3.734 3.960 0.002 0.000 0.228 144 G HA3 -0.228 3.734 3.960 0.002 0.000 0.228 144 G C -0.271 174.657 174.900 0.048 0.000 1.000 144 G CA 0.145 45.266 45.100 0.035 0.000 0.693 144 G HN 0.668 nan 8.290 nan 0.000 0.515 145 N N -0.793 117.943 118.700 0.060 0.000 2.272 145 N HA 0.679 5.421 4.740 0.002 0.000 0.305 145 N C -0.913 174.668 175.510 0.118 0.000 1.103 145 N CA -0.869 52.219 53.050 0.064 0.000 0.791 145 N CB 1.545 40.045 38.487 0.022 0.000 1.356 145 N HN 0.258 nan 8.380 nan 0.000 0.486 146 W N 2.799 124.018 121.300 -0.135 0.000 2.330 146 W HA 0.266 4.927 4.660 0.002 0.000 0.286 146 W C -1.500 174.829 176.519 -0.317 0.000 1.019 146 W CA -0.265 56.932 57.345 -0.246 0.000 1.485 146 W CB 0.924 30.227 29.460 -0.261 0.000 1.457 146 W HN 0.376 nan 8.180 nan 0.000 0.359 147 T N 4.179 118.541 114.554 -0.319 0.000 2.733 147 T HA 0.258 4.610 4.350 0.002 0.000 0.294 147 T C -0.420 174.094 174.700 -0.310 0.000 0.956 147 T CA 0.103 62.082 62.100 -0.201 0.000 0.987 147 T CB 0.617 69.425 68.868 -0.099 0.000 0.920 147 T HN 0.062 nan 8.240 nan 0.000 0.470 148 Y N 2.629 122.899 120.300 -0.050 0.000 2.411 148 Y HA 0.414 4.965 4.550 0.003 0.000 0.333 148 Y C 1.613 177.455 175.900 -0.098 0.000 1.186 148 Y CA -0.288 57.775 58.100 -0.063 0.000 1.381 148 Y CB 0.694 39.164 38.460 0.017 0.000 1.273 148 Y HN 0.670 nan 8.280 nan 0.000 0.546 149 T N -2.050 112.512 114.554 0.013 0.000 2.864 149 T HA 0.317 4.668 4.350 0.002 0.000 0.289 149 T C 0.511 175.105 174.700 -0.175 0.000 1.082 149 T CA -0.965 61.054 62.100 -0.134 0.000 1.009 149 T CB 1.720 70.461 68.868 -0.213 0.000 1.234 149 T HN 0.476 nan 8.240 nan 0.000 0.526 150 E N -0.069 119.931 120.200 -0.335 0.000 2.152 150 E HA 0.086 4.438 4.350 0.002 0.000 0.192 150 E C 0.003 176.513 176.600 -0.150 0.000 0.983 150 E CA 1.264 57.511 56.400 -0.255 0.000 0.818 150 E CB -0.200 29.336 29.700 -0.274 0.000 0.758 150 E HN 0.781 nan 8.360 nan 0.000 0.467 151 Y N -2.664 117.633 120.300 -0.006 0.000 2.655 151 Y HA 0.626 5.178 4.550 0.002 0.000 0.336 151 Y C 0.513 176.419 175.900 0.010 0.000 1.154 151 Y CA -1.023 57.076 58.100 -0.002 0.000 1.055 151 Y CB 0.831 39.310 38.460 0.031 0.000 1.295 151 Y HN 0.074 nan 8.280 nan 0.000 0.465 152 G N -0.071 108.901 108.800 0.286 0.000 2.500 152 G HA2 -0.194 3.768 3.960 0.002 0.000 0.209 152 G HA3 -0.194 3.768 3.960 0.002 0.000 0.209 152 G C -0.046 174.922 174.900 0.115 0.000 1.283 152 G CA -0.290 44.975 45.100 0.275 0.000 0.960 152 G HN 0.962 nan 8.290 nan 0.000 0.528 153 L N -0.085 121.175 121.223 0.061 0.000 2.083 153 L HA 0.140 4.482 4.340 0.002 0.000 0.209 153 L C 2.109 179.079 176.870 0.168 0.000 1.083 153 L CA 1.161 56.018 54.840 0.028 0.000 0.752 153 L CB -0.317 41.661 42.059 -0.136 0.000 0.899 153 L HN 0.372 nan 8.230 nan 0.000 0.433 154 L N -0.137 121.072 121.223 -0.023 0.000 2.978 154 L HA 0.156 4.498 4.340 0.002 0.000 0.239 154 L C 0.207 177.077 176.870 -0.000 0.000 1.293 154 L CA -0.502 54.303 54.840 -0.059 0.000 1.085 154 L CB -0.325 41.432 42.059 -0.503 0.000 1.432 154 L HN 0.117 nan 8.230 nan 0.000 0.512 155 D N 2.510 122.771 120.400 -0.232 0.000 2.648 155 D HA -0.132 4.510 4.640 0.002 0.000 0.229 155 D C 1.301 177.545 176.300 -0.094 0.000 1.119 155 D CA 0.408 54.208 54.000 -0.333 0.000 0.850 155 D CB 1.125 41.409 40.800 -0.860 0.000 1.169 155 D HN 0.393 nan 8.370 nan 0.000 0.489 156 K N 1.382 121.783 120.400 0.002 0.000 2.281 156 K HA -0.170 4.152 4.320 0.002 0.000 0.203 156 K C 1.363 177.912 176.600 -0.085 0.000 1.046 156 K CA 1.519 57.793 56.287 -0.021 0.000 0.938 156 K CB -0.483 31.992 32.500 -0.042 0.000 0.737 156 K HN 0.439 nan 8.250 nan 0.000 0.458 157 T N -1.766 112.751 114.554 -0.062 0.000 3.129 157 T HA 0.011 4.362 4.350 0.002 0.000 0.251 157 T C 0.179 174.836 174.700 -0.071 0.000 1.117 157 T CA -0.323 61.769 62.100 -0.013 0.000 1.034 157 T CB -0.562 68.380 68.868 0.124 0.000 0.968 157 T HN 0.320 nan 8.240 nan 0.000 0.526 158 H N 1.286 120.232 119.070 -0.207 0.000 2.742 158 H HA 0.380 4.937 4.556 0.002 0.000 0.302 158 H C 1.054 176.264 175.328 -0.198 0.000 1.069 158 H CA -0.491 55.349 56.048 -0.348 0.000 1.446 158 H CB 0.820 30.430 29.762 -0.253 0.000 1.462 158 H HN 0.430 nan 8.280 nan 0.000 0.499 159 I N -0.548 119.915 120.570 -0.178 0.000 4.154 159 I HA 0.343 4.514 4.170 0.002 0.000 0.334 159 I C -0.015 175.965 176.117 -0.228 0.000 1.371 159 I CA -0.177 61.076 61.300 -0.077 0.000 1.110 159 I CB 0.386 38.402 38.000 0.027 0.000 1.085 159 I HN 0.168 nan 8.210 nan 0.000 0.398 160 R N 1.248 121.392 120.500 -0.592 0.000 2.744 160 R HA 0.643 4.985 4.340 0.002 0.000 0.279 160 R C -1.785 173.798 176.300 -1.196 0.000 0.977 160 R CA -0.582 55.112 56.100 -0.677 0.000 0.906 160 R CB 2.356 32.316 30.300 -0.568 0.000 1.197 160 R HN -0.017 nan 8.270 nan 0.000 0.463 161 F N 1.379 121.029 119.950 -0.501 0.000 2.576 161 F HA 0.613 5.141 4.527 0.002 0.000 0.313 161 F C -0.503 174.880 175.800 -0.696 0.000 1.078 161 F CA -0.687 57.110 58.000 -0.338 0.000 0.921 161 F CB 1.599 40.599 39.000 0.001 0.000 1.232 161 F HN 0.274 nan 8.300 nan 0.000 0.459 162 F N -0.247 119.798 119.950 0.159 0.000 2.591 162 F HA 0.584 5.113 4.527 0.003 0.000 0.309 162 F C 0.111 175.990 175.800 0.130 0.000 1.098 162 F CA -0.999 57.060 58.000 0.098 0.000 0.937 162 F CB 2.230 41.224 39.000 -0.011 0.000 1.250 162 F HN 0.488 nan 8.300 nan 0.000 0.447 163 T N -1.601 113.132 114.554 0.300 0.000 2.923 163 T HA 0.316 4.668 4.350 0.002 0.000 0.281 163 T C 0.745 175.563 174.700 0.196 0.000 0.995 163 T CA -0.370 61.879 62.100 0.248 0.000 0.985 163 T CB 0.858 69.848 68.868 0.204 0.000 1.114 163 T HN 0.449 nan 8.240 nan 0.000 0.548 164 F N 1.958 121.853 119.950 -0.093 0.000 2.091 164 F HA -0.128 4.400 4.527 0.002 0.000 0.299 164 F C 2.044 177.756 175.800 -0.147 0.000 1.103 164 F CA 1.819 59.604 58.000 -0.358 0.000 1.228 164 F CB -1.103 37.624 39.000 -0.454 0.000 0.984 164 F HN 0.535 nan 8.300 nan 0.000 0.477 165 N N 0.556 119.211 118.700 -0.076 0.000 2.094 165 N HA -0.158 4.584 4.740 0.002 0.000 0.191 165 N C 0.854 176.315 175.510 -0.083 0.000 1.023 165 N CA 1.230 54.197 53.050 -0.139 0.000 0.857 165 N CB -0.574 37.909 38.487 -0.006 0.000 1.013 165 N HN 0.365 nan 8.380 nan 0.000 0.426 172 L N 0.927 122.285 121.223 0.224 0.000 2.046 172 L HA -0.179 4.163 4.340 0.002 0.000 0.208 172 L C 1.933 178.870 176.870 0.111 0.000 1.077 172 L CA 1.736 56.663 54.840 0.145 0.000 0.747 172 L CB -0.555 41.547 42.059 0.072 0.000 0.896 172 L HN 0.119 nan 8.230 nan 0.000 0.432 173 K N 0.121 120.575 120.400 0.089 0.000 2.283 173 K HA -0.047 4.274 4.320 0.002 0.000 0.202 173 K C 1.841 178.488 176.600 0.078 0.000 1.048 173 K CA 1.034 57.358 56.287 0.062 0.000 0.948 173 K CB -0.141 32.382 32.500 0.038 0.000 0.742 173 K HN 0.269 nan 8.250 nan 0.000 0.458 174 A N 0.570 123.473 122.820 0.139 0.000 2.251 174 A HA 0.222 4.544 4.320 0.002 0.000 0.209 174 A C 1.168 178.795 177.584 0.071 0.000 1.187 174 A CA 0.566 52.702 52.037 0.164 0.000 0.823 174 A CB -0.331 18.848 19.000 0.297 0.000 0.846 174 A HN 0.353 nan 8.150 nan 0.000 0.486 175 G N -1.674 107.156 108.800 0.050 0.000 2.182 175 G HA2 -0.274 3.688 3.960 0.002 0.000 0.248 175 G HA3 -0.274 3.688 3.960 0.002 0.000 0.248 175 G C -0.248 174.552 174.900 -0.167 0.000 1.042 175 G CA 0.330 45.392 45.100 -0.064 0.000 0.775 175 G HN 0.447 nan 8.290 nan 0.000 0.501 176 Y N 0.584 120.938 120.300 0.090 0.000 2.457 176 Y HA 0.640 5.192 4.550 0.002 0.000 0.333 176 Y C 0.940 176.872 175.900 0.053 0.000 1.119 176 Y CA -0.224 57.928 58.100 0.086 0.000 1.143 176 Y CB 1.888 40.444 38.460 0.159 0.000 1.230 176 Y HN 0.417 nan 8.280 nan 0.000 0.469 177 S N 2.356 118.155 115.700 0.165 0.000 2.608 177 S HA 0.609 5.080 4.470 0.002 0.000 0.291 177 S C -0.808 173.820 174.600 0.047 0.000 1.146 177 S CA -0.867 57.385 58.200 0.087 0.000 1.043 177 S CB 0.866 64.098 63.200 0.053 0.000 1.037 177 S HN 0.422 nan 8.310 nan 0.000 0.520 178 I N 3.322 123.898 120.570 0.010 0.000 2.337 178 I HA 0.220 4.391 4.170 0.002 0.000 0.291 178 I C 1.358 177.465 176.117 -0.017 0.000 1.046 178 I CA -0.043 61.230 61.300 -0.045 0.000 1.324 178 I CB 0.777 38.752 38.000 -0.041 0.000 1.409 178 I HN 0.982 nan 8.210 nan 0.000 0.494 179 S N 5.927 121.607 115.700 -0.032 0.000 2.427 179 S HA 0.129 4.600 4.470 0.002 0.000 0.224 179 S C 0.698 175.306 174.600 0.013 0.000 1.047 179 S CA 0.702 58.904 58.200 0.003 0.000 0.953 179 S CB 0.524 63.730 63.200 0.010 0.000 0.824 179 S HN 0.697 nan 8.310 nan 0.000 0.502 180 K N 0.100 120.494 120.400 -0.010 0.000 2.562 180 K HA 0.535 4.856 4.320 0.002 0.000 0.267 180 K C -2.243 174.354 176.600 -0.006 0.000 0.938 180 K CA -0.605 55.688 56.287 0.009 0.000 0.840 180 K CB 2.269 34.778 32.500 0.013 0.000 1.390 180 K HN 0.066 nan 8.250 nan 0.000 0.428 181 V N 2.318 122.259 119.914 0.045 0.000 2.577 181 V HA 0.305 4.427 4.120 0.002 0.000 0.303 181 V C -1.179 174.951 176.094 0.060 0.000 1.042 181 V CA -0.757 61.588 62.300 0.074 0.000 0.872 181 V CB 1.784 33.716 31.823 0.181 0.000 0.998 181 V HN 0.771 nan 8.190 nan 0.000 0.423 182 D N 3.635 124.055 120.400 0.032 0.000 2.375 182 D HA 0.498 5.140 4.640 0.002 0.000 0.247 182 D C -0.322 175.952 176.300 -0.043 0.000 1.061 182 D CA -0.591 53.434 54.000 0.041 0.000 0.834 182 D CB 1.566 42.428 40.800 0.104 0.000 1.247 182 D HN 0.417 nan 8.370 nan 0.000 0.489 183 R N 2.327 122.747 120.500 -0.133 0.000 2.294 183 R HA 0.544 4.886 4.340 0.002 0.000 0.319 183 R C -0.758 175.273 176.300 -0.449 0.000 0.984 183 R CA -0.938 54.881 56.100 -0.468 0.000 0.861 183 R CB 1.869 31.796 30.300 -0.622 0.000 1.104 183 R HN 0.186 nan 8.270 nan 0.000 0.451 184 V N 4.847 124.471 119.914 -0.483 0.000 2.370 184 V HA 0.298 4.419 4.120 0.002 0.000 0.279 184 V C -0.758 175.122 176.094 -0.358 0.000 1.029 184 V CA -0.657 61.493 62.300 -0.251 0.000 0.870 184 V CB 0.539 32.316 31.823 -0.078 0.000 0.984 184 V HN 0.586 nan 8.190 nan 0.000 0.451 185 Y N 3.572 123.850 120.300 -0.038 0.000 2.457 185 Y HA 0.722 5.274 4.550 0.003 0.000 0.333 185 Y C 0.336 176.222 175.900 -0.023 0.000 1.119 185 Y CA -0.881 57.217 58.100 -0.002 0.000 1.143 185 Y CB 1.962 40.443 38.460 0.034 0.000 1.230 185 Y HN 0.536 nan 8.280 nan 0.000 0.469 186 V N -1.774 118.249 119.914 0.181 0.000 3.046 186 V HA 0.513 4.635 4.120 0.002 0.000 0.316 186 V C -0.596 175.653 176.094 0.259 0.000 1.104 186 V CA -1.255 61.084 62.300 0.065 0.000 1.006 186 V CB 1.869 33.555 31.823 -0.228 0.000 1.058 186 V HN 0.701 nan 8.190 nan 0.000 0.440 187 D N 2.008 122.477 120.400 0.115 0.000 2.531 187 D HA 0.087 4.728 4.640 0.002 0.000 0.239 187 D C 0.579 177.000 176.300 0.202 0.000 1.144 187 D CA 0.810 54.850 54.000 0.068 0.000 0.869 187 D CB 0.208 41.010 40.800 0.003 0.000 1.160 187 D HN 1.002 nan 8.370 nan 0.000 0.484 188 H N 1.578 120.742 119.070 0.156 0.000 3.124 188 H HA 0.205 4.762 4.556 0.002 0.000 0.250 188 H C 0.383 175.823 175.328 0.187 0.000 1.184 188 H CA -0.719 55.486 56.048 0.263 0.000 1.013 188 H CB -0.450 29.442 29.762 0.217 0.000 1.891 188 H HN 0.209 nan 8.280 nan 0.000 0.687 192 E N 0.919 121.256 120.200 0.229 0.000 2.051 192 E HA -0.114 4.238 4.350 0.002 0.000 0.192 192 E C -0.964 175.730 176.600 0.156 0.000 0.991 192 E CA 1.694 58.208 56.400 0.191 0.000 0.799 192 E CB -1.193 28.583 29.700 0.127 0.000 0.748 192 E HN 0.385 nan 8.360 nan 0.000 0.449 193 P HA -0.142 nan 4.420 nan 0.000 0.215 193 P C 1.807 179.187 177.300 0.134 0.000 1.157 193 P CA 0.749 63.914 63.100 0.108 0.000 0.868 193 P CB -0.131 31.613 31.700 0.074 0.000 0.788 194 L N -0.427 120.888 121.223 0.154 0.000 2.013 194 L HA -0.186 4.156 4.340 0.002 0.000 0.212 194 L C 2.221 179.219 176.870 0.213 0.000 1.073 194 L CA 1.850 56.795 54.840 0.176 0.000 0.753 194 L CB -1.363 40.827 42.059 0.219 0.000 0.890 194 L HN -0.128 nan 8.230 nan 0.000 0.432 195 I N -0.787 119.928 120.570 0.243 0.000 2.208 195 I HA -0.306 3.865 4.170 0.002 0.000 0.245 195 I C 2.493 178.823 176.117 0.354 0.000 1.097 195 I CA 1.525 63.010 61.300 0.308 0.000 1.363 195 I CB -0.531 37.580 38.000 0.184 0.000 1.051 195 I HN 0.222 nan 8.210 nan 0.000 0.413 196 E N 0.254 120.601 120.200 0.245 0.000 2.110 196 E HA -0.202 4.150 4.350 0.002 0.000 0.193 196 E C 2.002 178.750 176.600 0.248 0.000 0.988 196 E CA 1.219 57.765 56.400 0.243 0.000 0.804 196 E CB -0.431 29.365 29.700 0.160 0.000 0.745 196 E HN 0.623 nan 8.360 nan 0.000 0.458 197 E N 0.197 120.503 120.200 0.176 0.000 2.072 197 E HA -0.090 4.261 4.350 0.002 0.000 0.191 197 E C 2.401 179.043 176.600 0.070 0.000 0.985 197 E CA 0.915 57.384 56.400 0.115 0.000 0.801 197 E CB -0.252 29.501 29.700 0.088 0.000 0.750 197 E HN 0.349 nan 8.360 nan 0.000 0.452 198 L N 0.273 121.540 121.223 0.073 0.000 2.083 198 L HA -0.195 4.146 4.340 0.002 0.000 0.209 198 L C 2.626 179.323 176.870 -0.289 0.000 1.083 198 L CA 1.114 55.882 54.840 -0.120 0.000 0.752 198 L CB -0.504 41.490 42.059 -0.109 0.000 0.899 198 L HN 0.168 nan 8.230 nan 0.000 0.433 199 Y N 0.950 121.194 120.300 -0.094 0.000 2.224 199 Y HA -0.176 4.376 4.550 0.003 0.000 0.289 199 Y C 2.285 178.176 175.900 -0.015 0.000 1.146 199 Y CA 1.416 59.517 58.100 0.002 0.000 1.182 199 Y CB -0.668 37.942 38.460 0.250 0.000 0.983 199 Y HN 0.062 nan 8.280 nan 0.000 0.524 200 G N 0.782 109.495 108.800 -0.145 0.000 2.440 200 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 200 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 200 G C 1.731 176.505 174.900 -0.209 0.000 1.154 200 G CA 1.438 46.421 45.100 -0.195 0.000 0.767 200 G HN 0.527 nan 8.290 nan 0.000 0.552 201 I N 0.234 120.723 120.570 -0.134 0.000 2.252 201 I HA -0.167 4.004 4.170 0.002 0.000 0.245 201 I C 2.792 178.894 176.117 -0.026 0.000 1.102 201 I CA 0.528 61.829 61.300 0.001 0.000 1.385 201 I CB -0.274 37.713 38.000 -0.021 0.000 1.064 201 I HN 0.190 nan 8.210 nan 0.000 0.414 202 C N 1.097 120.257 119.300 -0.234 0.000 2.429 202 C HA -0.199 4.263 4.460 0.002 0.000 0.277 202 C C 3.294 178.171 174.990 -0.190 0.000 1.262 202 C CA 1.621 60.518 59.018 -0.201 0.000 1.733 202 C CB -1.364 26.225 27.740 -0.251 0.000 2.010 202 C HN 0.558 nan 8.230 nan 0.000 0.483 203 K N 1.106 121.279 120.400 -0.379 0.000 2.001 203 K HA -0.170 4.152 4.320 0.002 0.000 0.208 203 K C 1.899 178.379 176.600 -0.200 0.000 1.048 203 K CA 1.982 58.079 56.287 -0.318 0.000 0.932 203 K CB -0.704 31.507 32.500 -0.482 0.000 0.715 203 K HN 0.640 nan 8.250 nan 0.000 0.437 204 K N -1.170 119.094 120.400 -0.226 0.000 2.074 204 K HA -0.156 4.166 4.320 0.002 0.000 0.209 204 K C 1.486 177.847 176.600 -0.399 0.000 1.048 204 K CA 2.054 58.152 56.287 -0.316 0.000 0.926 204 K CB -0.280 31.983 32.500 -0.395 0.000 0.713 204 K HN 0.554 nan 8.250 nan 0.000 0.444 205 Y N 0.330 120.567 120.300 -0.104 0.000 2.468 205 Y HA 0.283 4.834 4.550 0.002 0.000 0.268 205 Y C -0.279 175.583 175.900 -0.062 0.000 1.177 205 Y CA -0.123 57.931 58.100 -0.077 0.000 1.265 205 Y CB 0.421 38.833 38.460 -0.080 0.000 1.103 205 Y HN -0.007 nan 8.280 nan 0.000 0.522 206 R N 0.433 120.943 120.500 0.016 0.000 3.333 206 R HA -0.198 4.143 4.340 0.002 0.000 0.256 206 R C -1.115 175.207 176.300 0.036 0.000 1.010 206 R CA 0.304 56.411 56.100 0.012 0.000 0.680 206 R CB -2.375 27.930 30.300 0.008 0.000 1.102 206 R HN 0.298 nan 8.270 nan 0.000 0.440 207 L N 1.031 122.274 121.223 0.033 0.000 2.302 207 L HA 0.328 4.669 4.340 0.002 0.000 0.285 207 L C 1.601 178.506 176.870 0.058 0.000 1.090 207 L CA 0.570 55.432 54.840 0.035 0.000 0.866 207 L CB 0.891 42.955 42.059 0.007 0.000 1.244 207 L HN 0.587 nan 8.230 nan 0.000 0.435 208 G N 3.534 112.376 108.800 0.069 0.000 2.564 208 G HA2 -0.245 3.717 3.960 0.002 0.000 0.273 208 G HA3 -0.245 3.717 3.960 0.002 0.000 0.273 208 G C -0.251 174.717 174.900 0.114 0.000 1.242 208 G CA -0.039 45.118 45.100 0.096 0.000 0.951 208 G HN 0.885 nan 8.290 nan 0.000 0.564 209 S N -2.048 113.743 115.700 0.152 0.000 2.547 209 S HA 0.727 5.199 4.470 0.002 0.000 0.270 209 S C 0.739 175.473 174.600 0.223 0.000 1.150 209 S CA 0.656 58.965 58.200 0.182 0.000 0.850 209 S CB 1.416 64.702 63.200 0.143 0.000 1.118 209 S HN 2.974 nan 8.310 nan 0.000 0.461 210 G N 0.414 109.367 108.800 0.255 0.000 2.136 210 G HA2 -0.236 3.726 3.960 0.002 0.000 0.242 210 G HA3 -0.236 3.726 3.960 0.002 0.000 0.242 210 G C -0.072 174.967 174.900 0.232 0.000 0.989 210 G CA 0.027 45.259 45.100 0.219 0.000 0.682 210 G HN 1.285 nan 8.290 nan 0.000 0.522 214 E N 0.341 120.503 120.200 -0.063 0.000 2.340 214 E HA 0.067 4.419 4.350 0.002 0.000 0.198 214 E C 1.504 178.026 176.600 -0.130 0.000 0.961 214 E CA 1.343 57.723 56.400 -0.034 0.000 0.905 214 E CB -0.588 29.180 29.700 0.113 0.000 0.884 214 E HN 0.444 nan 8.360 nan 0.000 0.491 215 T N 1.891 116.245 114.554 -0.334 0.000 2.881 215 T HA -0.099 4.253 4.350 0.002 0.000 0.270 215 T C 1.971 176.462 174.700 -0.348 0.000 1.068 215 T CA 1.520 63.360 62.100 -0.433 0.000 1.131 215 T CB -0.164 68.182 68.868 -0.871 0.000 0.871 215 T HN 0.188 nan 8.240 nan 0.000 0.479 216 V N -0.768 118.969 119.914 -0.295 0.000 3.461 216 V HA 0.235 4.357 4.120 0.002 0.000 0.267 216 V C 0.803 176.900 176.094 0.005 0.000 1.186 216 V CA -0.152 61.987 62.300 -0.269 0.000 1.154 216 V CB -0.837 30.719 31.823 -0.446 0.000 0.802 216 V HN 0.141 nan 8.190 nan 0.000 0.474 217 V N 1.397 121.246 119.914 -0.108 0.000 2.408 217 V HA 0.261 4.382 4.120 0.002 0.000 0.267 217 V C 0.889 176.873 176.094 -0.182 0.000 1.047 217 V CA -0.030 62.024 62.300 -0.410 0.000 0.937 217 V CB 0.577 31.911 31.823 -0.815 0.000 0.999 217 V HN 0.451 nan 8.190 nan 0.000 0.472 218 F N 3.794 123.478 119.950 -0.442 0.000 2.179 218 F HA 0.094 4.622 4.527 0.002 0.000 0.292 218 F C 1.212 176.822 175.800 -0.317 0.000 1.089 218 F CA 1.002 58.685 58.000 -0.529 0.000 1.295 218 F CB 0.447 39.155 39.000 -0.488 0.000 1.041 218 F HN 0.608 nan 8.300 nan 0.000 0.487 219 Q N -1.264 118.407 119.800 -0.216 0.000 2.456 219 Q HA 0.319 4.661 4.340 0.002 0.000 0.284 219 Q C -2.113 173.697 176.000 -0.318 0.000 1.061 219 Q CA -0.939 54.747 55.803 -0.195 0.000 0.799 219 Q CB 1.725 30.433 28.738 -0.050 0.000 1.445 219 Q HN 0.165 nan 8.270 nan 0.000 0.411 220 Y N 0.852 121.098 120.300 -0.090 0.000 2.377 220 Y HA 0.490 5.041 4.550 0.002 0.000 0.339 220 Y C -0.202 175.657 175.900 -0.068 0.000 1.011 220 Y CA -1.048 56.997 58.100 -0.092 0.000 1.093 220 Y CB 1.721 40.156 38.460 -0.043 0.000 1.201 220 Y HN 0.477 nan 8.280 nan 0.000 0.455 221 I N 5.326 125.931 120.570 0.058 0.000 2.339 221 I HA 0.371 4.542 4.170 0.002 0.000 0.290 221 I C -0.403 175.658 176.117 -0.093 0.000 0.994 221 I CA -0.648 60.625 61.300 -0.045 0.000 1.191 221 I CB 0.825 38.748 38.000 -0.129 0.000 1.343 221 I HN 0.543 nan 8.210 nan 0.000 0.458 222 I N 5.606 126.100 120.570 -0.127 0.000 2.433 222 I HA 0.310 4.482 4.170 0.002 0.000 0.292 222 I C 0.031 175.972 176.117 -0.293 0.000 1.001 222 I CA -0.581 60.600 61.300 -0.198 0.000 1.119 222 I CB 2.107 39.959 38.000 -0.248 0.000 1.289 222 I HN 0.493 nan 8.210 nan 0.000 0.438 223 E N 5.539 125.587 120.200 -0.254 0.000 2.113 223 E HA 0.606 4.958 4.350 0.002 0.000 0.273 223 E C -0.813 175.638 176.600 -0.248 0.000 0.924 223 E CA -0.622 55.655 56.400 -0.205 0.000 0.764 223 E CB 1.993 31.647 29.700 -0.076 0.000 1.104 223 E HN 0.638 nan 8.360 nan 0.000 0.406 224 A N 3.819 126.432 122.820 -0.345 0.000 2.304 224 A HA 0.318 4.640 4.320 0.002 0.000 0.314 224 A C -0.411 177.163 177.584 -0.016 0.000 1.187 224 A CA -0.626 51.224 52.037 -0.312 0.000 0.810 224 A CB 0.933 19.452 19.000 -0.801 0.000 1.183 224 A HN 0.663 nan 8.150 nan 0.000 0.487 225 E N 2.221 122.477 120.200 0.093 0.000 2.231 225 E HA 0.267 4.618 4.350 0.002 0.000 0.277 225 E C -0.153 176.580 176.600 0.223 0.000 0.999 225 E CA -0.647 55.838 56.400 0.142 0.000 0.827 225 E CB 0.801 30.549 29.700 0.080 0.000 1.101 225 E HN 0.600 nan 8.360 nan 0.000 0.393 226 K N 2.384 122.889 120.400 0.176 0.000 2.451 226 K HA 0.048 4.369 4.320 0.002 0.000 0.280 226 K C -0.635 175.932 176.600 -0.055 0.000 1.020 226 K CA 0.323 56.616 56.287 0.010 0.000 1.008 226 K CB 0.773 33.276 32.500 0.005 0.000 0.917 226 K HN 0.426 nan 8.250 nan 0.000 0.478 227 S N 1.956 117.562 115.700 -0.157 0.000 3.341 227 S HA 0.330 4.802 4.470 0.002 0.000 0.326 227 S C -1.853 172.675 174.600 -0.120 0.000 1.178 227 S CA -0.750 57.394 58.200 -0.093 0.000 1.002 227 S CB 0.936 64.114 63.200 -0.035 0.000 1.385 227 S HN 0.795 nan 8.310 nan 0.000 0.710 228 Q N 0.196 119.952 119.800 -0.074 0.000 2.615 228 Q HA 0.658 5.000 4.340 0.002 0.000 0.298 228 Q C -1.231 174.745 176.000 -0.040 0.000 1.023 228 Q CA -0.983 54.779 55.803 -0.067 0.000 0.768 228 Q CB 1.109 29.817 28.738 -0.050 0.000 1.500 228 Q HN 0.600 nan 8.270 nan 0.000 0.441 229 L N 0.000 121.204 121.223 -0.032 0.000 2.949 229 L HA 0.000 4.341 4.340 0.002 0.000 0.249 229 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 229 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502