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 3guz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIIETLPLL RQQIRRLRME GKRVALVPTM GNLHDGHMKL VDEAKARADV DATA SEQUENCE VAVSIFVNPM QFDRPEDLAR YPRTLQEDCE KLNKRKVDLV FAPSVKEIYP DATA SEQUENCE NGTETHTYVD VPGXXXXXXX XXRPGHFRGV STIVSKLFNL VQPDIACFGE DATA SEQUENCE KDFQQLALIR KMVADMGFDI EIVGVP 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 4.970 126.204 121.223 0.018 0.000 2.329 2 L HA 0.654 4.993 4.340 -0.003 0.000 0.279 2 L C -0.918 175.971 176.870 0.033 0.000 1.014 2 L CA -0.842 54.011 54.840 0.022 0.000 0.814 2 L CB 2.126 44.197 42.059 0.021 0.000 1.257 2 L HN 0.657 nan 8.230 nan 0.000 0.424 3 I N 4.394 124.984 120.570 0.033 0.000 2.336 3 I HA 0.333 4.502 4.170 -0.003 0.000 0.292 3 I C -0.555 175.598 176.117 0.060 0.000 0.991 3 I CA -0.546 60.779 61.300 0.042 0.000 1.227 3 I CB 1.553 39.567 38.000 0.024 0.000 1.366 3 I HN 0.294 nan 8.210 nan 0.000 0.466 4 I N 6.296 126.930 120.570 0.106 0.000 2.406 4 I HA 0.281 4.450 4.170 -0.003 0.000 0.290 4 I C 0.608 176.846 176.117 0.200 0.000 0.999 4 I CA -0.186 61.205 61.300 0.152 0.000 1.124 4 I CB 1.583 39.695 38.000 0.188 0.000 1.289 4 I HN 0.688 nan 8.210 nan 0.000 0.441 5 E N 2.262 122.543 120.200 0.135 0.000 2.434 5 E HA 0.041 4.390 4.350 -0.003 0.000 0.207 5 E C 0.294 176.967 176.600 0.121 0.000 0.929 5 E CA 0.232 56.669 56.400 0.061 0.000 1.001 5 E CB 0.960 30.669 29.700 0.015 0.000 1.016 5 E HN 0.756 nan 8.360 nan 0.000 0.502 6 T N -2.391 112.262 114.554 0.165 0.000 2.918 6 T HA 0.359 4.707 4.350 -0.003 0.000 0.286 6 T C 1.190 175.982 174.700 0.155 0.000 1.026 6 T CA -0.739 61.444 62.100 0.138 0.000 1.031 6 T CB 1.454 70.361 68.868 0.066 0.000 1.046 6 T HN -0.093 nan 8.240 nan 0.000 0.479 7 L N 0.820 122.105 121.223 0.104 0.000 2.042 7 L HA 0.023 4.361 4.340 -0.003 0.000 0.210 7 L C -0.648 176.208 176.870 -0.023 0.000 1.076 7 L CA 1.257 56.106 54.840 0.015 0.000 0.749 7 L CB -1.685 40.377 42.059 0.005 0.000 0.893 7 L HN 0.518 nan 8.230 nan 0.000 0.432 8 P HA -0.078 nan 4.420 nan 0.000 0.220 8 P C 1.969 179.260 177.300 -0.016 0.000 1.152 8 P CA 1.037 64.130 63.100 -0.011 0.000 0.812 8 P CB 0.171 31.871 31.700 -0.000 0.000 0.792 9 L N -1.502 119.721 121.223 0.000 0.000 2.156 9 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 9 L C 2.219 179.073 176.870 -0.025 0.000 1.095 9 L CA 0.706 55.546 54.840 -0.000 0.000 0.770 9 L CB -0.743 41.329 42.059 0.022 0.000 0.914 9 L HN 0.010 nan 8.230 nan 0.000 0.439 10 L N -0.218 120.969 121.223 -0.059 0.000 2.056 10 L HA -0.155 4.184 4.340 -0.003 0.000 0.207 10 L C 2.725 179.513 176.870 -0.138 0.000 1.078 10 L CA 1.555 56.302 54.840 -0.156 0.000 0.749 10 L CB -0.612 41.203 42.059 -0.406 0.000 0.901 10 L HN 0.099 nan 8.230 nan 0.000 0.433 11 R N -0.427 120.007 120.500 -0.110 0.000 2.096 11 R HA -0.255 4.084 4.340 -0.003 0.000 0.240 11 R C 2.323 178.589 176.300 -0.057 0.000 1.139 11 R CA 2.256 58.307 56.100 -0.081 0.000 0.952 11 R CB -0.486 29.780 30.300 -0.057 0.000 0.854 11 R HN 0.642 nan 8.270 nan 0.000 0.436 12 Q N -0.192 119.582 119.800 -0.043 0.000 2.061 12 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 12 Q C 2.029 178.010 176.000 -0.032 0.000 0.984 12 Q CA 1.561 57.346 55.803 -0.030 0.000 0.846 12 Q CB 0.064 28.790 28.738 -0.020 0.000 0.902 12 Q HN 0.304 nan 8.270 nan 0.000 0.421 13 Q N 0.032 119.808 119.800 -0.040 0.000 2.050 13 Q HA -0.126 4.213 4.340 -0.003 0.000 0.202 13 Q C 2.131 178.105 176.000 -0.043 0.000 0.980 13 Q CA 0.993 56.773 55.803 -0.037 0.000 0.840 13 Q CB -0.151 28.563 28.738 -0.039 0.000 0.898 13 Q HN 0.455 nan 8.270 nan 0.000 0.424 14 I N 0.279 120.813 120.570 -0.061 0.000 2.353 14 I HA -0.182 3.987 4.170 -0.003 0.000 0.248 14 I C 2.268 178.362 176.117 -0.039 0.000 1.119 14 I CA 1.009 62.275 61.300 -0.057 0.000 1.417 14 I CB -0.798 37.156 38.000 -0.077 0.000 1.078 14 I HN 0.190 nan 8.210 nan 0.000 0.421 15 R N 0.168 120.647 120.500 -0.036 0.000 2.081 15 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 15 R C 2.430 178.718 176.300 -0.021 0.000 1.131 15 R CA 1.039 57.123 56.100 -0.026 0.000 0.960 15 R CB -0.242 30.044 30.300 -0.024 0.000 0.856 15 R HN 0.273 nan 8.270 nan 0.000 0.436 16 R N 0.830 121.317 120.500 -0.021 0.000 2.075 16 R HA -0.082 4.257 4.340 -0.003 0.000 0.232 16 R C 2.220 178.511 176.300 -0.016 0.000 1.126 16 R CA 1.176 57.266 56.100 -0.016 0.000 0.963 16 R CB -0.169 30.122 30.300 -0.015 0.000 0.858 16 R HN 0.202 nan 8.270 nan 0.000 0.435 17 L N 0.170 121.382 121.223 -0.019 0.000 2.093 17 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 17 L C 2.708 179.568 176.870 -0.016 0.000 1.085 17 L CA 1.341 56.171 54.840 -0.017 0.000 0.755 17 L CB -0.411 41.636 42.059 -0.021 0.000 0.904 17 L HN 0.193 nan 8.230 nan 0.000 0.435 18 R N 1.742 122.231 120.500 -0.018 0.000 2.073 18 R HA -0.207 4.131 4.340 -0.003 0.000 0.234 18 R C 2.277 178.570 176.300 -0.012 0.000 1.134 18 R CA 2.120 58.211 56.100 -0.015 0.000 0.952 18 R CB -0.486 29.805 30.300 -0.015 0.000 0.850 18 R HN 0.423 nan 8.270 nan 0.000 0.433 19 M N -0.683 118.909 119.600 -0.012 0.000 2.492 19 M HA 0.121 4.600 4.480 -0.003 0.000 0.262 19 M C 1.108 177.403 176.300 -0.009 0.000 1.090 19 M CA 1.567 56.861 55.300 -0.010 0.000 1.110 19 M CB -0.069 32.525 32.600 -0.010 0.000 1.407 19 M HN 0.105 nan 8.290 nan 0.000 0.470 20 E N 1.466 121.660 120.200 -0.009 0.000 2.482 20 E HA 0.098 4.446 4.350 -0.003 0.000 0.196 20 E C 1.244 177.839 176.600 -0.008 0.000 1.047 20 E CA 0.370 56.765 56.400 -0.008 0.000 0.869 20 E CB -0.141 29.555 29.700 -0.008 0.000 0.836 20 E HN 0.797 nan 8.360 nan 0.000 0.520 21 G N 2.293 111.088 108.800 -0.009 0.000 2.179 21 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.257 21 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.257 21 G C 0.143 175.038 174.900 -0.009 0.000 1.010 21 G CA 0.204 45.298 45.100 -0.009 0.000 0.736 21 G HN 0.022 nan 8.290 nan 0.000 0.513 22 K N -0.057 120.337 120.400 -0.010 0.000 2.319 22 K HA 0.211 4.529 4.320 -0.003 0.000 0.265 22 K C 0.882 177.475 176.600 -0.012 0.000 1.000 22 K CA -0.510 55.771 56.287 -0.010 0.000 0.943 22 K CB 0.783 33.277 32.500 -0.010 0.000 0.950 22 K HN 0.475 nan 8.250 nan 0.000 0.485 23 R N 1.546 122.039 120.500 -0.011 0.000 2.265 23 R HA 0.234 4.573 4.340 -0.003 0.000 0.314 23 R C -0.943 175.347 176.300 -0.016 0.000 1.053 23 R CA -0.349 55.742 56.100 -0.014 0.000 0.931 23 R CB 0.590 30.884 30.300 -0.011 0.000 1.024 23 R HN 0.228 nan 8.270 nan 0.000 0.457 24 V N 3.601 123.502 119.914 -0.021 0.000 2.540 24 V HA 0.634 4.752 4.120 -0.003 0.000 0.302 24 V C -0.405 175.671 176.094 -0.029 0.000 1.035 24 V CA -0.800 61.486 62.300 -0.022 0.000 0.873 24 V CB 1.653 33.461 31.823 -0.024 0.000 0.992 24 V HN 0.960 nan 8.190 nan 0.000 0.428 25 A N 4.454 127.260 122.820 -0.024 0.000 2.337 25 A HA 0.927 5.245 4.320 -0.003 0.000 0.329 25 A C -1.201 176.369 177.584 -0.025 0.000 1.146 25 A CA -0.544 51.475 52.037 -0.029 0.000 0.800 25 A CB 1.462 20.448 19.000 -0.023 0.000 1.220 25 A HN 0.878 nan 8.150 nan 0.000 0.472 26 L N 2.664 123.869 121.223 -0.031 0.000 2.341 26 L HA 0.726 5.064 4.340 -0.003 0.000 0.278 26 L C -1.162 175.667 176.870 -0.069 0.000 1.005 26 L CA -0.287 54.544 54.840 -0.014 0.000 0.818 26 L CB 2.087 44.171 42.059 0.042 0.000 1.259 26 L HN 0.370 nan 8.230 nan 0.000 0.418 27 V N 6.339 126.216 119.914 -0.062 0.000 2.304 27 V HA 0.441 4.560 4.120 -0.003 0.000 0.278 27 V C -2.234 173.811 176.094 -0.083 0.000 1.018 27 V CA -1.437 60.790 62.300 -0.123 0.000 0.814 27 V CB 1.028 32.816 31.823 -0.060 0.000 1.021 27 V HN 0.711 nan 8.190 nan 0.000 0.440 28 P HA 0.353 nan 4.420 nan 0.000 0.276 28 P C -0.091 177.223 177.300 0.023 0.000 1.235 28 P CA 0.261 63.349 63.100 -0.019 0.000 0.772 28 P CB 0.856 32.567 31.700 0.018 0.000 0.871 29 T N -0.389 114.198 114.554 0.054 0.000 2.841 29 T HA 0.541 4.890 4.350 -0.003 0.000 0.296 29 T C 0.211 174.937 174.700 0.044 0.000 1.166 29 T CA -0.863 61.271 62.100 0.056 0.000 1.007 29 T CB 1.074 69.923 68.868 -0.031 0.000 1.253 29 T HN 0.146 nan 8.240 nan 0.000 0.511 30 M N 1.773 121.395 119.600 0.036 0.000 2.756 30 M HA 0.387 4.865 4.480 -0.003 0.000 0.320 30 M C 1.209 177.547 176.300 0.063 0.000 1.245 30 M CA -0.074 55.222 55.300 -0.007 0.000 0.972 30 M CB -0.307 32.199 32.600 -0.157 0.000 1.327 30 M HN 1.237 nan 8.290 nan 0.000 0.505 31 G N 2.024 110.808 108.800 -0.027 0.000 2.645 31 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.246 31 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.246 31 G C 0.122 174.961 174.900 -0.101 0.000 1.322 31 G CA 0.039 45.096 45.100 -0.070 0.000 0.898 31 G HN 0.791 nan 8.290 nan 0.000 0.573 32 N N -1.401 117.233 118.700 -0.110 0.000 2.688 32 N HA -0.144 4.594 4.740 -0.003 0.000 0.258 32 N C 0.162 175.446 175.510 -0.377 0.000 1.016 32 N CA 1.320 54.273 53.050 -0.161 0.000 0.747 32 N CB -1.315 37.134 38.487 -0.062 0.000 0.895 32 N HN 0.955 nan 8.380 nan 0.000 0.543 33 L N 0.924 121.834 121.223 -0.522 0.000 2.371 33 L HA 0.389 4.727 4.340 -0.003 0.000 0.272 33 L C 1.041 177.530 176.870 -0.634 0.000 1.124 33 L CA -0.274 54.240 54.840 -0.543 0.000 0.816 33 L CB 0.876 42.729 42.059 -0.342 0.000 1.129 33 L HN 0.435 nan 8.230 nan 0.000 0.448 34 H N -0.692 118.588 119.070 0.350 0.000 3.448 34 H HA 0.172 4.727 4.556 -0.003 0.000 0.311 34 H C -0.027 175.400 175.328 0.165 0.000 1.666 34 H CA -0.749 55.416 56.048 0.194 0.000 1.221 34 H CB 0.686 30.533 29.762 0.142 0.000 1.749 34 H HN 0.452 nan 8.280 nan 0.000 0.659 35 D N -0.046 120.497 120.400 0.239 0.000 2.123 35 D HA -0.115 4.523 4.640 -0.003 0.000 0.196 35 D C 2.155 178.499 176.300 0.074 0.000 0.992 35 D CA 1.646 55.719 54.000 0.121 0.000 0.833 35 D CB -0.671 40.177 40.800 0.080 0.000 0.954 35 D HN 0.656 nan 8.370 nan 0.000 0.455 36 G N -0.507 108.309 108.800 0.026 0.000 2.422 36 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.218 36 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.218 36 G C 1.227 176.064 174.900 -0.105 0.000 1.146 36 G CA 0.891 45.945 45.100 -0.076 0.000 0.769 36 G HN 0.390 nan 8.290 nan 0.000 0.547 37 H N -0.351 118.752 119.070 0.056 0.000 2.428 37 H HA 0.115 4.669 4.556 -0.003 0.000 0.296 37 H C 2.663 178.002 175.328 0.018 0.000 1.062 37 H CA 1.119 57.185 56.048 0.031 0.000 1.350 37 H CB 0.008 29.779 29.762 0.016 0.000 1.403 37 H HN 0.157 nan 8.280 nan 0.000 0.533 38 M N 0.743 120.423 119.600 0.133 0.000 2.159 38 M HA -0.127 4.352 4.480 -0.003 0.000 0.263 38 M C 1.796 178.127 176.300 0.052 0.000 1.063 38 M CA 1.412 56.758 55.300 0.078 0.000 1.110 38 M CB -0.597 32.043 32.600 0.066 0.000 1.374 38 M HN 0.197 nan 8.290 nan 0.000 0.411 39 K N 0.361 120.786 120.400 0.042 0.000 2.103 39 K HA -0.072 4.247 4.320 -0.003 0.000 0.207 39 K C 2.047 178.663 176.600 0.027 0.000 1.048 39 K CA 1.010 57.314 56.287 0.029 0.000 0.930 39 K CB -0.233 32.279 32.500 0.021 0.000 0.716 39 K HN 0.292 nan 8.250 nan 0.000 0.444 40 L N 0.046 121.288 121.223 0.032 0.000 2.072 40 L HA -0.154 4.185 4.340 -0.003 0.000 0.205 40 L C 2.243 179.122 176.870 0.016 0.000 1.079 40 L CA 0.815 55.668 54.840 0.022 0.000 0.752 40 L CB -0.461 41.612 42.059 0.023 0.000 0.906 40 L HN -0.005 nan 8.230 nan 0.000 0.436 41 V N -0.157 119.774 119.914 0.030 0.000 2.358 41 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 41 V C 2.140 178.243 176.094 0.015 0.000 1.047 41 V CA 1.816 64.128 62.300 0.020 0.000 1.035 41 V CB -0.504 31.336 31.823 0.028 0.000 0.658 41 V HN 0.408 nan 8.190 nan 0.000 0.452 42 D N -0.242 120.170 120.400 0.020 0.000 2.123 42 D HA -0.158 4.481 4.640 -0.003 0.000 0.196 42 D C 2.294 178.601 176.300 0.013 0.000 0.992 42 D CA 1.127 55.137 54.000 0.017 0.000 0.833 42 D CB -0.188 40.623 40.800 0.019 0.000 0.954 42 D HN 0.399 nan 8.370 nan 0.000 0.455 43 E N 0.527 120.735 120.200 0.014 0.000 2.077 43 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 43 E C 2.108 178.712 176.600 0.007 0.000 0.989 43 E CA 0.872 57.280 56.400 0.013 0.000 0.800 43 E CB -0.295 29.415 29.700 0.017 0.000 0.746 43 E HN 0.227 nan 8.360 nan 0.000 0.452 44 A N 1.775 124.596 122.820 0.001 0.000 1.902 44 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 44 A C 2.087 179.670 177.584 -0.002 0.000 1.181 44 A CA 1.409 53.443 52.037 -0.005 0.000 0.623 44 A CB -0.306 18.686 19.000 -0.012 0.000 0.818 44 A HN 0.065 nan 8.150 nan 0.000 0.443 45 K N -0.472 119.930 120.400 0.002 0.000 2.147 45 K HA -0.058 4.260 4.320 -0.003 0.000 0.205 45 K C 2.099 178.701 176.600 0.003 0.000 1.049 45 K CA 1.138 57.427 56.287 0.003 0.000 0.936 45 K CB -0.288 32.215 32.500 0.006 0.000 0.722 45 K HN 0.461 nan 8.250 nan 0.000 0.446 46 A N 0.975 123.798 122.820 0.005 0.000 2.119 46 A HA -0.055 4.264 4.320 -0.003 0.000 0.216 46 A C 1.712 179.299 177.584 0.004 0.000 1.152 46 A CA 0.765 52.806 52.037 0.006 0.000 0.708 46 A CB -0.039 18.965 19.000 0.008 0.000 0.805 46 A HN 0.197 nan 8.150 nan 0.000 0.460 47 R N -1.417 119.084 120.500 0.003 0.000 2.437 47 R HA 0.509 4.847 4.340 -0.003 0.000 0.257 47 R C 0.043 176.342 176.300 -0.003 0.000 0.927 47 R CA 0.610 56.711 56.100 0.001 0.000 1.078 47 R CB 0.604 30.906 30.300 0.003 0.000 1.161 47 R HN 0.394 nan 8.270 nan 0.000 0.529 48 A N -0.183 122.635 122.820 -0.004 0.000 2.606 48 A HA 0.300 4.619 4.320 -0.003 0.000 0.293 48 A C -0.697 176.885 177.584 -0.005 0.000 1.082 48 A CA -0.824 51.209 52.037 -0.007 0.000 0.685 48 A CB 1.290 20.284 19.000 -0.011 0.000 1.284 48 A HN -0.049 nan 8.150 nan 0.000 0.408 49 D N -0.305 120.092 120.400 -0.006 0.000 2.123 49 D HA 0.029 4.667 4.640 -0.003 0.000 0.200 49 D C 0.453 176.751 176.300 -0.004 0.000 0.976 49 D CA 1.771 55.769 54.000 -0.004 0.000 0.831 49 D CB 0.078 40.874 40.800 -0.005 0.000 0.974 49 D HN 0.225 nan 8.370 nan 0.000 0.469 50 V N 1.416 121.326 119.914 -0.006 0.000 2.540 50 V HA 0.312 4.430 4.120 -0.003 0.000 0.302 50 V C -0.115 175.976 176.094 -0.006 0.000 1.035 50 V CA -0.729 61.568 62.300 -0.005 0.000 0.873 50 V CB 2.656 34.474 31.823 -0.008 0.000 0.992 50 V HN -0.219 nan 8.190 nan 0.000 0.428 51 V N 3.734 123.647 119.914 -0.002 0.000 2.448 51 V HA 0.829 4.948 4.120 -0.003 0.000 0.295 51 V C 0.219 176.317 176.094 0.006 0.000 1.025 51 V CA -0.509 61.791 62.300 -0.001 0.000 0.859 51 V CB 1.756 33.579 31.823 0.001 0.000 0.988 51 V HN 0.991 nan 8.190 nan 0.000 0.431 52 A N 4.634 127.459 122.820 0.008 0.000 2.330 52 A HA 0.886 5.204 4.320 -0.003 0.000 0.327 52 A C -0.862 176.743 177.584 0.034 0.000 1.155 52 A CA -0.548 51.504 52.037 0.025 0.000 0.803 52 A CB 1.566 20.579 19.000 0.022 0.000 1.208 52 A HN 0.665 nan 8.150 nan 0.000 0.477 53 V N 2.449 122.393 119.914 0.051 0.000 2.448 53 V HA 0.552 4.670 4.120 -0.003 0.000 0.295 53 V C 0.352 176.499 176.094 0.089 0.000 1.025 53 V CA -0.399 61.929 62.300 0.047 0.000 0.859 53 V CB 1.772 33.608 31.823 0.022 0.000 0.988 53 V HN 1.068 nan 8.190 nan 0.000 0.431 54 S N 5.327 121.088 115.700 0.101 0.000 2.578 54 S HA 0.813 5.282 4.470 -0.003 0.000 0.283 54 S C -0.708 173.925 174.600 0.054 0.000 1.195 54 S CA -0.633 57.647 58.200 0.132 0.000 1.050 54 S CB 1.439 64.771 63.200 0.221 0.000 1.012 54 S HN 0.518 nan 8.310 nan 0.000 0.511 55 I N 2.938 123.513 120.570 0.008 0.000 2.439 55 I HA 0.515 4.683 4.170 -0.003 0.000 0.283 55 I C -1.461 174.689 176.117 0.055 0.000 1.023 55 I CA -0.406 60.897 61.300 0.005 0.000 1.100 55 I CB 1.390 39.374 38.000 -0.028 0.000 1.238 55 I HN 0.736 nan 8.210 nan 0.000 0.445 56 F N 7.060 126.942 119.950 -0.114 0.000 2.839 56 F HA 0.365 4.890 4.527 -0.003 0.000 0.344 56 F C -1.180 174.570 175.800 -0.084 0.000 1.242 56 F CA -0.682 57.241 58.000 -0.129 0.000 1.091 56 F CB 1.150 40.051 39.000 -0.165 0.000 1.374 56 F HN -0.011 nan 8.300 nan 0.000 0.553 57 V N 5.288 124.827 119.914 -0.624 0.000 2.381 57 V HA 0.092 4.210 4.120 -0.003 0.000 0.257 57 V C 0.168 175.706 176.094 -0.927 0.000 1.057 57 V CA -0.252 61.674 62.300 -0.624 0.000 1.013 57 V CB 0.094 31.637 31.823 -0.466 0.000 1.069 57 V HN 0.653 nan 8.190 nan 0.000 0.484 58 N N 7.652 125.998 118.700 -0.591 0.000 2.401 58 N HA 0.256 4.994 4.740 -0.003 0.000 0.255 58 N C -1.674 173.823 175.510 -0.022 0.000 1.110 58 N CA -1.971 50.841 53.050 -0.397 0.000 0.949 58 N CB 1.704 40.202 38.487 0.018 0.000 1.110 58 N HN 0.181 nan 8.380 nan 0.000 0.490 59 P HA -0.095 nan 4.420 nan 0.000 0.220 59 P C 1.401 178.721 177.300 0.034 0.000 1.148 59 P CA 0.962 64.049 63.100 -0.021 0.000 0.803 59 P CB 0.128 31.772 31.700 -0.093 0.000 0.782 60 M N -0.069 119.509 119.600 -0.036 0.000 2.460 60 M HA -0.174 4.305 4.480 -0.003 0.000 0.263 60 M C 1.556 177.813 176.300 -0.072 0.000 1.071 60 M CA 1.576 56.815 55.300 -0.102 0.000 1.096 60 M CB -0.242 32.281 32.600 -0.128 0.000 1.408 60 M HN -0.024 nan 8.290 nan 0.000 0.463 61 Q N -1.077 118.686 119.800 -0.063 0.000 2.247 61 Q HA 0.131 4.470 4.340 -0.003 0.000 0.204 61 Q C -0.754 175.090 176.000 -0.260 0.000 0.872 61 Q CA -0.175 55.481 55.803 -0.245 0.000 0.951 61 Q CB 0.073 28.537 28.738 -0.457 0.000 1.099 61 Q HN 0.330 nan 8.270 nan 0.000 0.501 62 F N 1.012 120.913 119.950 -0.082 0.000 2.444 62 F HA 0.242 4.767 4.527 -0.003 0.000 0.342 62 F C 0.754 176.515 175.800 -0.064 0.000 1.121 62 F CA -1.056 56.908 58.000 -0.059 0.000 0.997 62 F CB 1.866 40.815 39.000 -0.085 0.000 1.130 62 F HN -0.072 nan 8.300 nan 0.000 0.454 63 D N 1.641 122.085 120.400 0.073 0.000 2.183 63 D HA -0.012 4.626 4.640 -0.003 0.000 0.203 63 D C 0.347 176.671 176.300 0.041 0.000 0.969 63 D CA 1.255 55.272 54.000 0.028 0.000 0.842 63 D CB 0.367 41.162 40.800 -0.008 0.000 0.957 63 D HN 0.402 nan 8.370 nan 0.000 0.484 64 R N -0.092 120.451 120.500 0.073 0.000 2.387 64 R HA 0.268 4.606 4.340 -0.003 0.000 0.314 64 R C -1.699 174.620 176.300 0.033 0.000 0.958 64 R CA -1.594 54.531 56.100 0.042 0.000 0.846 64 R CB 1.855 32.177 30.300 0.036 0.000 1.147 64 R HN -0.013 nan 8.270 nan 0.000 0.447 65 P HA -0.188 nan 4.420 nan 0.000 0.216 65 P C 0.240 177.512 177.300 -0.047 0.000 1.150 65 P CA 1.342 64.419 63.100 -0.038 0.000 0.837 65 P CB 0.457 32.135 31.700 -0.037 0.000 0.786 66 E N 0.083 120.272 120.200 -0.019 0.000 2.118 66 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 66 E C 1.805 178.401 176.600 -0.007 0.000 0.992 66 E CA 1.365 57.756 56.400 -0.016 0.000 0.804 66 E CB -0.787 28.912 29.700 -0.002 0.000 0.741 66 E HN 0.335 nan 8.360 nan 0.000 0.458 67 D N -0.213 120.208 120.400 0.035 0.000 2.183 67 D HA -0.100 4.538 4.640 -0.003 0.000 0.203 67 D C 1.912 178.193 176.300 -0.033 0.000 0.969 67 D CA 0.492 54.559 54.000 0.111 0.000 0.842 67 D CB -0.129 40.825 40.800 0.256 0.000 0.957 67 D HN 0.111 nan 8.370 nan 0.000 0.484 68 L N 1.037 122.087 121.223 -0.288 0.000 2.093 68 L HA 0.022 4.360 4.340 -0.003 0.000 0.208 68 L C 2.049 178.677 176.870 -0.405 0.000 1.085 68 L CA 1.525 55.877 54.840 -0.812 0.000 0.755 68 L CB -0.660 41.036 42.059 -0.606 0.000 0.904 68 L HN -0.066 nan 8.230 nan 0.000 0.435 69 A N -0.796 121.901 122.820 -0.205 0.000 2.016 69 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 69 A C 2.488 180.029 177.584 -0.071 0.000 1.162 69 A CA 1.139 53.102 52.037 -0.123 0.000 0.662 69 A CB -0.538 18.413 19.000 -0.083 0.000 0.812 69 A HN 0.455 nan 8.150 nan 0.000 0.450 70 R N -2.064 118.410 120.500 -0.044 0.000 2.276 70 R HA 0.006 4.344 4.340 -0.003 0.000 0.203 70 R C -0.285 176.016 176.300 0.002 0.000 1.017 70 R CA -0.163 55.928 56.100 -0.015 0.000 1.010 70 R CB -0.167 30.134 30.300 0.002 0.000 0.900 70 R HN 0.506 nan 8.270 nan 0.000 0.469 71 Y N 2.354 122.589 120.300 -0.109 0.000 2.526 71 Y HA 0.092 4.641 4.550 -0.002 0.000 0.330 71 Y C -2.076 173.792 175.900 -0.053 0.000 1.156 71 Y CA -2.211 55.852 58.100 -0.061 0.000 1.419 71 Y CB 0.621 39.010 38.460 -0.117 0.000 1.250 71 Y HN 0.037 nan 8.280 nan 0.000 0.540 72 P HA 0.200 nan 4.420 nan 0.000 0.271 72 P C -1.238 176.053 177.300 -0.015 0.000 1.216 72 P CA -0.183 62.834 63.100 -0.138 0.000 0.776 72 P CB 0.700 32.293 31.700 -0.179 0.000 0.881 73 R N 1.269 121.767 120.500 -0.003 0.000 2.337 73 R HA 0.530 4.869 4.340 -0.003 0.000 0.319 73 R C -0.265 176.028 176.300 -0.011 0.000 0.954 73 R CA -0.246 55.859 56.100 0.008 0.000 0.840 73 R CB 0.317 30.616 30.300 -0.000 0.000 1.164 73 R HN 0.432 nan 8.270 nan 0.000 0.472 74 T N 0.701 115.244 114.554 -0.019 0.000 3.504 74 T HA 0.134 4.482 4.350 -0.003 0.000 0.286 74 T C 0.582 175.260 174.700 -0.037 0.000 1.530 74 T CA -0.568 61.516 62.100 -0.027 0.000 1.652 74 T CB 0.230 69.079 68.868 -0.031 0.000 0.895 74 T HN 0.317 nan 8.240 nan 0.000 0.674 75 L N 1.652 122.858 121.223 -0.028 0.000 2.056 75 L HA 0.076 4.415 4.340 -0.003 0.000 0.207 75 L C 2.650 179.503 176.870 -0.027 0.000 1.078 75 L CA 1.912 56.734 54.840 -0.030 0.000 0.749 75 L CB -0.463 41.583 42.059 -0.023 0.000 0.901 75 L HN 0.685 nan 8.230 nan 0.000 0.433 76 Q N -0.573 119.215 119.800 -0.020 0.000 2.050 76 Q HA -0.265 4.073 4.340 -0.003 0.000 0.202 76 Q C 1.908 177.896 176.000 -0.019 0.000 0.980 76 Q CA 2.233 58.027 55.803 -0.015 0.000 0.840 76 Q CB -0.034 28.698 28.738 -0.010 0.000 0.898 76 Q HN 0.593 nan 8.270 nan 0.000 0.424 77 E N 0.846 121.032 120.200 -0.023 0.000 2.106 77 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 77 E C 1.647 178.218 176.600 -0.048 0.000 0.984 77 E CA 1.340 57.725 56.400 -0.026 0.000 0.806 77 E CB -0.114 29.576 29.700 -0.016 0.000 0.750 77 E HN 0.433 nan 8.360 nan 0.000 0.458 78 D N 0.101 120.459 120.400 -0.069 0.000 2.104 78 D HA -0.163 4.476 4.640 -0.003 0.000 0.194 78 D C 1.796 178.066 176.300 -0.050 0.000 0.994 78 D CA 1.144 55.093 54.000 -0.085 0.000 0.830 78 D CB -0.612 40.134 40.800 -0.090 0.000 0.959 78 D HN 0.247 nan 8.370 nan 0.000 0.452 79 C N 1.020 120.300 119.300 -0.033 0.000 2.432 79 C HA -0.042 4.417 4.460 -0.003 0.000 0.280 79 C C 2.478 177.460 174.990 -0.013 0.000 1.353 79 C CA 0.007 59.014 59.018 -0.019 0.000 1.766 79 C CB -0.601 27.132 27.740 -0.012 0.000 1.924 79 C HN 0.371 nan 8.230 nan 0.000 0.509 80 E N 1.706 121.898 120.200 -0.014 0.000 2.051 80 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 80 E C 2.003 178.600 176.600 -0.005 0.000 0.991 80 E CA 1.415 57.811 56.400 -0.007 0.000 0.799 80 E CB -0.145 29.552 29.700 -0.005 0.000 0.748 80 E HN 0.610 nan 8.360 nan 0.000 0.449 81 K N 0.071 120.464 120.400 -0.011 0.000 2.057 81 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 81 K C 2.425 179.023 176.600 -0.002 0.000 1.050 81 K CA 1.040 57.323 56.287 -0.005 0.000 0.935 81 K CB -0.103 32.387 32.500 -0.016 0.000 0.715 81 K HN 0.150 nan 8.250 nan 0.000 0.439 82 L N 1.157 122.375 121.223 -0.008 0.000 2.093 82 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 82 L C 2.403 179.275 176.870 0.003 0.000 1.085 82 L CA 0.913 55.752 54.840 -0.002 0.000 0.755 82 L CB -0.525 41.531 42.059 -0.005 0.000 0.904 82 L HN 0.348 nan 8.230 nan 0.000 0.435 83 N N 0.834 119.535 118.700 0.001 0.000 2.188 83 N HA -0.244 4.495 4.740 -0.003 0.000 0.184 83 N C 1.939 177.453 175.510 0.005 0.000 1.018 83 N CA 1.189 54.241 53.050 0.004 0.000 0.858 83 N CB 0.151 38.640 38.487 0.003 0.000 0.989 83 N HN 0.256 nan 8.380 nan 0.000 0.426 84 K N 0.707 121.110 120.400 0.006 0.000 2.097 84 K HA -0.079 4.240 4.320 -0.003 0.000 0.206 84 K C 1.760 178.365 176.600 0.009 0.000 1.049 84 K CA 1.065 57.357 56.287 0.008 0.000 0.933 84 K CB 0.065 32.571 32.500 0.009 0.000 0.717 84 K HN -0.018 nan 8.250 nan 0.000 0.442 85 R N 0.697 121.203 120.500 0.010 0.000 2.313 85 R HA 0.111 4.449 4.340 -0.003 0.000 0.199 85 R C -0.314 175.991 176.300 0.009 0.000 0.958 85 R CA 0.373 56.480 56.100 0.011 0.000 1.047 85 R CB 0.086 30.393 30.300 0.013 0.000 0.955 85 R HN 0.143 nan 8.270 nan 0.000 0.481 86 K N -0.723 119.682 120.400 0.008 0.000 3.071 86 K HA -0.160 4.158 4.320 -0.003 0.000 0.265 86 K C -0.570 176.034 176.600 0.007 0.000 1.060 86 K CA 0.416 56.707 56.287 0.007 0.000 0.767 86 K CB -2.083 30.421 32.500 0.007 0.000 1.241 86 K HN -0.005 nan 8.250 nan 0.000 0.486 87 V N 1.630 121.549 119.914 0.008 0.000 2.788 87 V HA -0.108 4.010 4.120 -0.003 0.000 0.307 87 V C 1.680 177.780 176.094 0.010 0.000 1.069 87 V CA 0.637 62.942 62.300 0.009 0.000 1.173 87 V CB 0.932 32.761 31.823 0.010 0.000 0.925 87 V HN 0.304 nan 8.190 nan 0.000 0.492 88 D N 2.703 123.109 120.400 0.010 0.000 2.216 88 D HA 0.128 4.766 4.640 -0.003 0.000 0.208 88 D C 0.304 176.613 176.300 0.015 0.000 0.960 88 D CA 0.877 54.883 54.000 0.010 0.000 0.861 88 D CB 0.820 41.623 40.800 0.006 0.000 0.985 88 D HN 0.327 nan 8.370 nan 0.000 0.493 89 L N 0.817 122.053 121.223 0.022 0.000 2.455 89 L HA 0.345 4.684 4.340 -0.003 0.000 0.264 89 L C -1.771 175.133 176.870 0.055 0.000 0.968 89 L CA -0.573 54.289 54.840 0.036 0.000 0.827 89 L CB 2.715 44.792 42.059 0.029 0.000 1.317 89 L HN -0.361 nan 8.230 nan 0.000 0.407 90 V N 4.530 124.486 119.914 0.071 0.000 2.407 90 V HA 0.352 4.471 4.120 -0.003 0.000 0.291 90 V C -0.794 175.390 176.094 0.150 0.000 1.018 90 V CA -0.424 61.927 62.300 0.084 0.000 0.842 90 V CB 1.522 33.370 31.823 0.042 0.000 0.996 90 V HN 0.529 nan 8.190 nan 0.000 0.426 91 F N 5.392 125.337 119.950 -0.008 0.000 2.371 91 F HA 0.735 5.260 4.527 -0.003 0.000 0.363 91 F C 0.346 176.144 175.800 -0.003 0.000 1.122 91 F CA -1.267 56.724 58.000 -0.015 0.000 1.129 91 F CB 0.992 39.977 39.000 -0.026 0.000 1.173 91 F HN 0.502 nan 8.300 nan 0.000 0.489 92 A N 8.843 131.453 122.820 -0.350 0.000 2.978 92 A HA 0.518 4.836 4.320 -0.003 0.000 0.341 92 A C -2.859 174.501 177.584 -0.374 0.000 1.105 92 A CA -1.238 50.610 52.037 -0.316 0.000 0.819 92 A CB -0.389 18.543 19.000 -0.113 0.000 1.080 92 A HN 0.494 nan 8.150 nan 0.000 0.476 93 P HA 0.347 nan 4.420 nan 0.000 0.282 93 P C 0.294 177.512 177.300 -0.138 0.000 1.259 93 P CA -0.086 62.740 63.100 -0.458 0.000 0.826 93 P CB 1.505 32.745 31.700 -0.767 0.000 1.064 94 S N -0.003 115.663 115.700 -0.056 0.000 2.624 94 S HA 0.134 4.602 4.470 -0.003 0.000 0.263 94 S C 1.445 176.143 174.600 0.163 0.000 1.287 94 S CA -0.592 57.644 58.200 0.061 0.000 0.990 94 S CB 0.026 63.246 63.200 0.033 0.000 0.950 94 S HN 0.199 nan 8.310 nan 0.000 0.561 95 V N 2.073 122.145 119.914 0.263 0.000 2.343 95 V HA -0.119 3.999 4.120 -0.003 0.000 0.247 95 V C 3.202 179.428 176.094 0.221 0.000 1.051 95 V CA 2.541 65.061 62.300 0.365 0.000 1.036 95 V CB -1.889 30.084 31.823 0.251 0.000 0.654 95 V HN 1.037 nan 8.190 nan 0.000 0.451 96 K N 0.132 120.609 120.400 0.130 0.000 2.147 96 K HA -0.229 4.089 4.320 -0.003 0.000 0.205 96 K C 1.972 178.607 176.600 0.059 0.000 1.049 96 K CA 1.865 58.212 56.287 0.099 0.000 0.936 96 K CB -0.598 31.942 32.500 0.067 0.000 0.722 96 K HN 0.590 nan 8.250 nan 0.000 0.446 97 E N 0.191 120.399 120.200 0.013 0.000 2.072 97 E HA -0.073 4.275 4.350 -0.003 0.000 0.191 97 E C 1.813 178.352 176.600 -0.100 0.000 0.985 97 E CA 1.230 57.612 56.400 -0.030 0.000 0.801 97 E CB 0.008 29.679 29.700 -0.048 0.000 0.750 97 E HN 0.470 nan 8.360 nan 0.000 0.452 98 I N -0.365 120.059 120.570 -0.244 0.000 2.480 98 I HA -0.140 4.029 4.170 -0.003 0.000 0.251 98 I C 0.399 176.226 176.117 -0.483 0.000 1.124 98 I CA 1.047 62.029 61.300 -0.531 0.000 1.444 98 I CB -0.429 36.916 38.000 -1.092 0.000 1.098 98 I HN 0.109 nan 8.210 nan 0.000 0.428 99 Y N 1.803 122.119 120.300 0.026 0.000 2.562 99 Y HA 0.279 4.827 4.550 -0.004 0.000 0.363 99 Y C -1.454 174.502 175.900 0.094 0.000 0.991 99 Y CA -1.537 56.609 58.100 0.078 0.000 1.121 99 Y CB 0.384 38.876 38.460 0.054 0.000 1.159 99 Y HN 0.022 nan 8.280 nan 0.000 0.651 100 P HA -0.097 nan 4.420 nan 0.000 0.223 100 P C -0.035 177.345 177.300 0.133 0.000 1.151 100 P CA 1.343 64.523 63.100 0.133 0.000 0.787 100 P CB 0.382 32.137 31.700 0.091 0.000 0.788 101 N N -0.686 118.116 118.700 0.171 0.000 2.214 101 N HA 0.326 5.065 4.740 -0.003 0.000 0.214 101 N C 0.337 175.930 175.510 0.138 0.000 1.132 101 N CA 0.170 53.299 53.050 0.132 0.000 0.856 101 N CB 0.586 39.141 38.487 0.112 0.000 1.020 101 N HN 0.101 nan 8.380 nan 0.000 0.509 102 G N 0.303 109.205 108.800 0.170 0.000 2.690 102 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.686 102 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.686 102 G C 0.707 175.637 174.900 0.050 0.000 1.277 102 G CA -0.213 44.944 45.100 0.095 0.000 0.799 102 G HN 0.142 nan 8.290 nan 0.000 0.613 103 T N -1.868 112.593 114.554 -0.155 0.000 2.951 103 T HA 0.031 4.379 4.350 -0.003 0.000 0.268 103 T C 1.797 176.451 174.700 -0.077 0.000 1.073 103 T CA 2.018 63.916 62.100 -0.337 0.000 1.134 103 T CB -0.093 68.448 68.868 -0.545 0.000 0.884 103 T HN 0.633 nan 8.240 nan 0.000 0.479 104 E N 1.940 122.121 120.200 -0.033 0.000 2.160 104 E HA -0.070 4.279 4.350 -0.003 0.000 0.195 104 E C 2.086 178.724 176.600 0.063 0.000 0.991 104 E CA 1.767 58.168 56.400 0.001 0.000 0.810 104 E CB -0.362 29.338 29.700 -0.000 0.000 0.742 104 E HN 0.847 nan 8.360 nan 0.000 0.466 105 T N -2.673 111.940 114.554 0.098 0.000 3.132 105 T HA 0.071 4.420 4.350 -0.003 0.000 0.274 105 T C 0.323 175.118 174.700 0.159 0.000 1.011 105 T CA -0.545 61.625 62.100 0.117 0.000 0.899 105 T CB -0.096 68.818 68.868 0.077 0.000 1.089 105 T HN 0.093 nan 8.240 nan 0.000 0.543 106 H N 2.303 121.442 119.070 0.115 0.000 2.815 106 H HA 0.166 4.722 4.556 0.000 0.000 0.350 106 H C -0.153 175.287 175.328 0.187 0.000 1.080 106 H CA 0.648 56.795 56.048 0.165 0.000 1.433 106 H CB 0.780 30.686 29.762 0.241 0.000 1.432 106 H HN 0.169 nan 8.280 nan 0.000 0.592 107 T N 5.969 120.454 114.554 -0.115 0.000 2.923 107 T HA -0.004 4.345 4.350 -0.003 0.000 0.304 107 T C -0.411 174.465 174.700 0.293 0.000 1.044 107 T CA 0.736 62.834 62.100 -0.002 0.000 1.141 107 T CB -0.418 68.373 68.868 -0.130 0.000 1.023 107 T HN 0.506 nan 8.240 nan 0.000 0.533 108 Y N -0.338 120.045 120.300 0.139 0.000 2.605 108 Y HA 0.778 5.327 4.550 -0.001 0.000 0.343 108 Y C -1.146 174.815 175.900 0.101 0.000 1.036 108 Y CA -1.688 56.501 58.100 0.148 0.000 1.065 108 Y CB 0.950 39.477 38.460 0.111 0.000 1.288 108 Y HN 0.290 nan 8.280 nan 0.000 0.481 109 V N 2.315 122.416 119.914 0.312 0.000 2.495 109 V HA 0.367 4.485 4.120 -0.003 0.000 0.298 109 V C -1.060 175.178 176.094 0.239 0.000 1.031 109 V CA -0.633 61.786 62.300 0.199 0.000 0.871 109 V CB 1.447 33.364 31.823 0.156 0.000 0.988 109 V HN 0.918 nan 8.190 nan 0.000 0.432 110 D N 3.106 123.627 120.400 0.202 0.000 2.787 110 D HA 0.496 5.135 4.640 -0.003 0.000 0.246 110 D C -1.513 174.847 176.300 0.101 0.000 1.150 110 D CA -0.270 53.834 54.000 0.174 0.000 0.864 110 D CB 2.801 43.740 40.800 0.231 0.000 1.481 110 D HN 0.307 nan 8.370 nan 0.000 0.509 111 V N 5.332 125.284 119.914 0.065 0.000 2.313 111 V HA 0.329 4.448 4.120 -0.003 0.000 0.278 111 V C -1.868 174.230 176.094 0.007 0.000 1.017 111 V CA -1.032 61.285 62.300 0.028 0.000 0.823 111 V CB 0.960 32.780 31.823 -0.005 0.000 1.010 111 V HN 0.504 nan 8.190 nan 0.000 0.443 112 P HA 0.723 nan 4.420 nan 0.000 0.293 112 P C 0.370 177.663 177.300 -0.013 0.000 1.304 112 P CA 0.312 63.413 63.100 0.002 0.000 0.767 112 P CB 0.633 32.342 31.700 0.015 0.000 1.247 124 P HA 0.289 nan 4.420 nan 0.000 0.263 124 P C 1.262 178.543 177.300 -0.032 0.000 1.175 124 P CA 2.216 65.309 63.100 -0.012 0.000 0.761 124 P CB 0.992 32.682 31.700 -0.016 0.000 0.794 125 G N 1.767 110.550 108.800 -0.029 0.000 2.258 125 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.233 125 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.233 125 G C 1.137 175.980 174.900 -0.096 0.000 1.006 125 G CA 0.684 45.743 45.100 -0.069 0.000 0.620 125 G HN 0.686 nan 8.290 nan 0.000 0.511 126 H N 0.087 119.015 119.070 -0.236 0.000 2.293 126 H HA 0.161 4.715 4.556 -0.002 0.000 0.300 126 H C 2.353 177.455 175.328 -0.377 0.000 1.082 126 H CA 2.385 58.195 56.048 -0.396 0.000 1.308 126 H CB -0.406 28.982 29.762 -0.623 0.000 1.375 126 H HN 0.465 nan 8.280 nan 0.000 0.495 127 F N 0.305 120.175 119.950 -0.133 0.000 2.186 127 F HA -0.057 4.468 4.527 -0.003 0.000 0.299 127 F C 2.948 178.651 175.800 -0.162 0.000 1.090 127 F CA 1.169 59.055 58.000 -0.190 0.000 1.307 127 F CB -0.277 38.684 39.000 -0.065 0.000 1.019 127 F HN 0.121 nan 8.300 nan 0.000 0.489 128 R N 0.826 121.356 120.500 0.051 0.000 2.091 128 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 128 R C 2.419 178.707 176.300 -0.021 0.000 1.136 128 R CA 1.643 57.754 56.100 0.018 0.000 0.959 128 R CB -0.908 29.362 30.300 -0.051 0.000 0.856 128 R HN 0.360 nan 8.270 nan 0.000 0.437 129 G N -0.239 108.495 108.800 -0.111 0.000 2.422 129 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.218 129 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.218 129 G C 1.365 176.206 174.900 -0.099 0.000 1.140 129 G CA 0.734 45.773 45.100 -0.102 0.000 0.775 129 G HN 0.226 nan 8.290 nan 0.000 0.545 130 V N 1.909 121.706 119.914 -0.196 0.000 2.270 130 V HA -0.192 3.927 4.120 -0.003 0.000 0.245 130 V C 3.269 179.322 176.094 -0.069 0.000 1.043 130 V CA 2.352 64.559 62.300 -0.155 0.000 1.014 130 V CB -0.611 31.088 31.823 -0.208 0.000 0.645 130 V HN 0.578 nan 8.190 nan 0.000 0.447 131 S N -0.254 115.428 115.700 -0.030 0.000 2.370 131 S HA -0.250 4.219 4.470 -0.003 0.000 0.226 131 S C 1.935 176.543 174.600 0.013 0.000 1.033 131 S CA 2.033 60.223 58.200 -0.016 0.000 1.011 131 S CB -0.995 62.226 63.200 0.034 0.000 0.852 131 S HN 0.591 nan 8.310 nan 0.000 0.457 132 T N 2.356 116.952 114.554 0.069 0.000 2.674 132 T HA 0.032 4.380 4.350 -0.003 0.000 0.265 132 T C 1.726 176.483 174.700 0.095 0.000 1.039 132 T CA 1.402 63.583 62.100 0.136 0.000 1.150 132 T CB -0.487 68.507 68.868 0.209 0.000 0.864 132 T HN 0.332 nan 8.240 nan 0.000 0.427 133 I N 0.921 121.533 120.570 0.070 0.000 2.353 133 I HA -0.042 4.126 4.170 -0.003 0.000 0.248 133 I C 2.218 178.308 176.117 -0.044 0.000 1.119 133 I CA 0.848 62.183 61.300 0.059 0.000 1.417 133 I CB -0.286 37.807 38.000 0.156 0.000 1.078 133 I HN 0.021 nan 8.210 nan 0.000 0.421 134 V N -0.415 119.414 119.914 -0.142 0.000 2.379 134 V HA -0.208 3.911 4.120 -0.003 0.000 0.245 134 V C 2.564 178.281 176.094 -0.628 0.000 1.044 134 V CA 1.823 63.879 62.300 -0.407 0.000 1.036 134 V CB -0.730 30.820 31.823 -0.456 0.000 0.664 134 V HN 0.387 nan 8.190 nan 0.000 0.453 135 S N -0.366 115.147 115.700 -0.312 0.000 2.365 135 S HA -0.314 4.155 4.470 -0.003 0.000 0.225 135 S C 2.037 176.696 174.600 0.098 0.000 1.039 135 S CA 2.258 60.441 58.200 -0.030 0.000 1.033 135 S CB -0.319 63.007 63.200 0.209 0.000 0.887 135 S HN 0.601 nan 8.310 nan 0.000 0.447 136 K N 0.866 121.305 120.400 0.065 0.000 2.026 136 K HA -0.019 4.300 4.320 -0.003 0.000 0.208 136 K C 2.036 178.676 176.600 0.067 0.000 1.048 136 K CA 1.079 57.420 56.287 0.090 0.000 0.929 136 K CB -0.277 32.255 32.500 0.053 0.000 0.713 136 K HN 0.262 nan 8.250 nan 0.000 0.439 137 L N 0.148 121.380 121.223 0.015 0.000 2.042 137 L HA -0.193 4.146 4.340 -0.003 0.000 0.210 137 L C 2.360 179.345 176.870 0.193 0.000 1.076 137 L CA 1.491 56.371 54.840 0.067 0.000 0.749 137 L CB -0.463 41.630 42.059 0.057 0.000 0.893 137 L HN 0.263 nan 8.230 nan 0.000 0.432 138 F N -0.027 119.918 119.950 -0.007 0.000 2.171 138 F HA -0.215 4.310 4.527 -0.003 0.000 0.300 138 F C 2.408 178.272 175.800 0.107 0.000 1.090 138 F CA 0.402 58.382 58.000 -0.033 0.000 1.293 138 F CB -0.247 38.547 39.000 -0.344 0.000 1.013 138 F HN 0.265 nan 8.300 nan 0.000 0.486 139 N N 0.794 119.711 118.700 0.361 0.000 2.188 139 N HA -0.110 4.629 4.740 -0.003 0.000 0.184 139 N C 1.914 177.486 175.510 0.104 0.000 1.018 139 N CA 0.932 54.125 53.050 0.238 0.000 0.858 139 N CB -0.523 38.083 38.487 0.199 0.000 0.989 139 N HN 0.311 nan 8.380 nan 0.000 0.426 140 L N 0.177 121.432 121.223 0.053 0.000 2.056 140 L HA -0.052 4.287 4.340 -0.003 0.000 0.207 140 L C 1.968 178.779 176.870 -0.098 0.000 1.078 140 L CA 0.834 55.633 54.840 -0.069 0.000 0.749 140 L CB -0.119 41.840 42.059 -0.166 0.000 0.901 140 L HN -0.029 nan 8.230 nan 0.000 0.433 141 V N -1.841 118.047 119.914 -0.043 0.000 3.125 141 V HA -0.026 4.092 4.120 -0.003 0.000 0.249 141 V C 0.650 176.737 176.094 -0.012 0.000 1.113 141 V CA 0.187 62.456 62.300 -0.052 0.000 1.106 141 V CB -0.196 31.611 31.823 -0.026 0.000 0.768 141 V HN 0.519 nan 8.190 nan 0.000 0.468 142 Q N 0.029 119.849 119.800 0.033 0.000 2.439 142 Q HA -0.166 4.172 4.340 -0.003 0.000 0.325 142 Q C -2.140 173.847 176.000 -0.022 0.000 1.372 142 Q CA 0.296 56.113 55.803 0.024 0.000 0.909 142 Q CB -1.560 27.189 28.738 0.018 0.000 1.167 142 Q HN 0.517 nan 8.270 nan 0.000 0.418 143 P HA 0.035 nan 4.420 nan 0.000 0.274 143 P C -0.355 176.884 177.300 -0.101 0.000 1.246 143 P CA -0.076 62.977 63.100 -0.077 0.000 0.795 143 P CB 0.769 32.415 31.700 -0.091 0.000 1.006 144 D N -0.035 120.322 120.400 -0.072 0.000 2.249 144 D HA 0.075 4.714 4.640 -0.003 0.000 0.205 144 D C 0.714 176.964 176.300 -0.084 0.000 0.962 144 D CA 0.988 54.949 54.000 -0.066 0.000 0.860 144 D CB -0.168 40.609 40.800 -0.038 0.000 0.955 144 D HN 0.449 nan 8.370 nan 0.000 0.505 145 I N -3.031 117.487 120.570 -0.087 0.000 2.913 145 I HA 0.719 4.887 4.170 -0.003 0.000 0.302 145 I C -1.979 174.093 176.117 -0.075 0.000 1.246 145 I CA -1.310 59.947 61.300 -0.073 0.000 1.010 145 I CB 2.314 40.294 38.000 -0.032 0.000 1.259 145 I HN -0.212 nan 8.210 nan 0.000 0.434 146 A N 4.029 126.828 122.820 -0.035 0.000 2.455 146 A HA 0.801 5.120 4.320 -0.003 0.000 0.300 146 A C -1.185 176.384 177.584 -0.025 0.000 1.040 146 A CA -0.536 51.486 52.037 -0.025 0.000 0.697 146 A CB 1.247 20.323 19.000 0.127 0.000 1.265 146 A HN 0.893 nan 8.150 nan 0.000 0.407 147 C N 1.362 120.529 119.300 -0.221 0.000 2.355 147 C HA 0.878 5.337 4.460 -0.003 0.000 0.332 147 C C -0.501 174.226 174.990 -0.439 0.000 1.255 147 C CA -0.366 58.560 59.018 -0.152 0.000 1.792 147 C CB -0.544 27.148 27.740 -0.081 0.000 2.300 147 C HN 0.670 nan 8.230 nan 0.000 0.515 148 F N 0.376 120.375 119.950 0.081 0.000 2.613 148 F HA 0.617 5.142 4.527 -0.003 0.000 0.314 148 F C 0.764 176.604 175.800 0.067 0.000 1.075 148 F CA -0.359 57.691 58.000 0.082 0.000 0.945 148 F CB 1.264 40.315 39.000 0.086 0.000 1.310 148 F HN 0.736 nan 8.300 nan 0.000 0.467 149 G N 0.451 109.404 108.800 0.255 0.000 2.503 149 G HA2 0.286 4.245 3.960 -0.003 0.000 0.257 149 G HA3 0.286 4.245 3.960 -0.003 0.000 0.257 149 G C 0.226 175.227 174.900 0.168 0.000 1.214 149 G CA -0.274 44.919 45.100 0.155 0.000 0.839 149 G HN 0.840 nan 8.290 nan 0.000 0.559 150 E N 0.380 120.658 120.200 0.130 0.000 2.216 150 E HA -0.048 4.300 4.350 -0.003 0.000 0.192 150 E C 2.219 178.915 176.600 0.160 0.000 0.988 150 E CA 0.415 56.896 56.400 0.134 0.000 0.834 150 E CB 0.167 29.925 29.700 0.098 0.000 0.772 150 E HN 0.485 nan 8.360 nan 0.000 0.479 151 K N 0.818 121.299 120.400 0.135 0.000 2.057 151 K HA -0.118 4.201 4.320 -0.003 0.000 0.207 151 K C 0.792 177.524 176.600 0.219 0.000 1.049 151 K CA 0.789 57.170 56.287 0.156 0.000 0.931 151 K CB -0.028 32.532 32.500 0.101 0.000 0.714 151 K HN -0.015 nan 8.250 nan 0.000 0.440 152 D N 1.022 121.522 120.400 0.167 0.000 2.558 152 D HA -0.014 4.625 4.640 -0.003 0.000 0.221 152 D C 0.837 177.193 176.300 0.092 0.000 1.143 152 D CA -0.405 53.666 54.000 0.119 0.000 1.010 152 D CB -0.175 40.690 40.800 0.107 0.000 1.068 152 D HN 0.071 nan 8.370 nan 0.000 0.511 153 F N 1.230 121.218 119.950 0.063 0.000 2.234 153 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 153 F C 1.811 177.619 175.800 0.013 0.000 1.087 153 F CA 0.604 58.625 58.000 0.035 0.000 1.340 153 F CB -0.446 38.568 39.000 0.023 0.000 1.031 153 F HN 0.142 nan 8.300 nan 0.000 0.500 154 Q N 0.675 119.984 119.800 -0.818 0.000 2.079 154 Q HA -0.244 4.094 4.340 -0.003 0.000 0.200 154 Q C 2.378 178.208 176.000 -0.282 0.000 0.974 154 Q CA 1.785 57.250 55.803 -0.563 0.000 0.840 154 Q CB -0.430 27.943 28.738 -0.608 0.000 0.898 154 Q HN 0.730 nan 8.270 nan 0.000 0.430 155 Q N 0.673 120.432 119.800 -0.068 0.000 2.050 155 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 155 Q C 2.093 178.019 176.000 -0.123 0.000 0.980 155 Q CA 1.088 56.898 55.803 0.011 0.000 0.840 155 Q CB -0.081 28.724 28.738 0.111 0.000 0.898 155 Q HN 0.327 nan 8.270 nan 0.000 0.424 156 L N 0.862 122.035 121.223 -0.083 0.000 2.017 156 L HA -0.077 4.262 4.340 -0.003 0.000 0.208 156 L C 2.307 179.111 176.870 -0.110 0.000 1.073 156 L CA 2.324 57.100 54.840 -0.106 0.000 0.745 156 L CB -1.110 40.968 42.059 0.031 0.000 0.894 156 L HN 0.296 nan 8.230 nan 0.000 0.432 157 A N -0.654 122.125 122.820 -0.070 0.000 1.908 157 A HA -0.237 4.082 4.320 -0.003 0.000 0.218 157 A C 2.307 179.822 177.584 -0.114 0.000 1.181 157 A CA 2.033 54.029 52.037 -0.069 0.000 0.627 157 A CB -1.062 17.906 19.000 -0.053 0.000 0.818 157 A HN 0.518 nan 8.150 nan 0.000 0.445 158 L N -0.406 120.712 121.223 -0.175 0.000 2.017 158 L HA -0.154 4.185 4.340 -0.003 0.000 0.208 158 L C 2.118 178.907 176.870 -0.134 0.000 1.073 158 L CA 1.711 56.446 54.840 -0.175 0.000 0.745 158 L CB -0.230 41.705 42.059 -0.207 0.000 0.894 158 L HN 0.334 nan 8.230 nan 0.000 0.432 159 I N -0.599 119.851 120.570 -0.199 0.000 2.353 159 I HA -0.171 3.998 4.170 -0.003 0.000 0.248 159 I C 2.644 178.701 176.117 -0.100 0.000 1.119 159 I CA 1.118 62.280 61.300 -0.230 0.000 1.417 159 I CB -1.273 36.378 38.000 -0.582 0.000 1.078 159 I HN 0.334 nan 8.210 nan 0.000 0.421 160 R N 0.805 121.249 120.500 -0.093 0.000 2.091 160 R HA -0.222 4.116 4.340 -0.003 0.000 0.238 160 R C 2.246 178.553 176.300 0.011 0.000 1.136 160 R CA 1.579 57.666 56.100 -0.020 0.000 0.959 160 R CB -0.328 29.963 30.300 -0.016 0.000 0.856 160 R HN 0.331 nan 8.270 nan 0.000 0.437 161 K N 0.704 121.100 120.400 -0.006 0.000 2.103 161 K HA -0.073 4.246 4.320 -0.003 0.000 0.204 161 K C 2.179 178.808 176.600 0.047 0.000 1.052 161 K CA 0.947 57.241 56.287 0.012 0.000 0.945 161 K CB -0.010 32.482 32.500 -0.013 0.000 0.722 161 K HN 0.045 nan 8.250 nan 0.000 0.443 162 M N 0.459 120.089 119.600 0.050 0.000 2.117 162 M HA -0.169 4.309 4.480 -0.003 0.000 0.262 162 M C 1.699 178.135 176.300 0.227 0.000 1.065 162 M CA 1.515 56.886 55.300 0.118 0.000 1.114 162 M CB 0.094 32.749 32.600 0.091 0.000 1.361 162 M HN 0.042 nan 8.290 nan 0.000 0.408 163 V N 0.592 120.638 119.914 0.221 0.000 2.307 163 V HA -0.210 3.909 4.120 -0.003 0.000 0.245 163 V C 2.656 178.886 176.094 0.227 0.000 1.045 163 V CA 1.840 64.333 62.300 0.322 0.000 1.024 163 V CB -1.292 30.650 31.823 0.199 0.000 0.651 163 V HN 0.643 nan 8.190 nan 0.000 0.449 164 A N -0.177 122.720 122.820 0.130 0.000 1.902 164 A HA -0.251 4.068 4.320 -0.003 0.000 0.217 164 A C 1.987 179.618 177.584 0.078 0.000 1.181 164 A CA 2.129 54.219 52.037 0.088 0.000 0.623 164 A CB -0.600 18.433 19.000 0.055 0.000 0.818 164 A HN 0.531 nan 8.150 nan 0.000 0.443 165 D N -0.934 119.516 120.400 0.082 0.000 2.123 165 D HA -0.059 4.580 4.640 -0.003 0.000 0.200 165 D C 1.693 178.022 176.300 0.049 0.000 0.976 165 D CA 1.023 55.057 54.000 0.057 0.000 0.831 165 D CB -0.170 40.664 40.800 0.056 0.000 0.974 165 D HN 0.233 nan 8.370 nan 0.000 0.469 166 M N -0.917 118.736 119.600 0.088 0.000 2.556 166 M HA 0.220 4.698 4.480 -0.003 0.000 0.245 166 M C 1.149 177.377 176.300 -0.119 0.000 1.128 166 M CA 0.294 55.591 55.300 -0.005 0.000 1.069 166 M CB -0.215 32.409 32.600 0.040 0.000 1.469 166 M HN 0.124 nan 8.290 nan 0.000 0.494 167 G N 0.777 109.567 108.800 -0.016 0.000 2.143 167 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.248 167 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.248 167 G C -0.069 174.803 174.900 -0.047 0.000 0.991 167 G CA -0.386 44.689 45.100 -0.041 0.000 0.689 167 G HN 0.409 nan 8.290 nan 0.000 0.522 168 F N 0.893 120.864 119.950 0.035 0.000 2.543 168 F HA 0.290 4.816 4.527 -0.002 0.000 0.375 168 F C 1.172 176.955 175.800 -0.028 0.000 1.075 168 F CA 0.120 58.127 58.000 0.011 0.000 1.225 168 F CB 0.737 39.756 39.000 0.030 0.000 1.099 168 F HN 0.036 nan 8.300 nan 0.000 0.561 169 D N 5.404 125.892 120.400 0.147 0.000 2.801 169 D HA 0.229 4.867 4.640 -0.003 0.000 0.232 169 D C -0.572 175.734 176.300 0.009 0.000 1.128 169 D CA 0.296 54.329 54.000 0.055 0.000 1.003 169 D CB -0.590 40.227 40.800 0.027 0.000 1.110 169 D HN 0.303 nan 8.370 nan 0.000 0.477 170 I N 0.827 121.386 120.570 -0.019 0.000 2.499 170 I HA 0.208 4.376 4.170 -0.003 0.000 0.288 170 I C 0.104 176.171 176.117 -0.084 0.000 1.048 170 I CA -1.025 60.190 61.300 -0.141 0.000 1.062 170 I CB 2.325 40.063 38.000 -0.436 0.000 1.238 170 I HN -0.035 nan 8.210 nan 0.000 0.426 171 E N 6.600 126.763 120.200 -0.061 0.000 2.259 171 E HA 0.310 4.658 4.350 -0.003 0.000 0.281 171 E C -0.988 175.619 176.600 0.012 0.000 1.037 171 E CA -0.597 55.795 56.400 -0.013 0.000 0.854 171 E CB 0.899 30.596 29.700 -0.006 0.000 1.051 171 E HN 0.336 nan 8.360 nan 0.000 0.409 172 I N 5.235 125.840 120.570 0.058 0.000 2.331 172 I HA 0.205 4.373 4.170 -0.003 0.000 0.292 172 I C -0.267 175.931 176.117 0.135 0.000 0.998 172 I CA -0.721 60.666 61.300 0.145 0.000 1.267 172 I CB 1.290 39.377 38.000 0.146 0.000 1.386 172 I HN 0.320 nan 8.210 nan 0.000 0.476 173 V N 5.497 125.514 119.914 0.171 0.000 2.378 173 V HA 0.569 4.687 4.120 -0.003 0.000 0.288 173 V C 0.602 176.796 176.094 0.168 0.000 1.016 173 V CA -0.672 61.703 62.300 0.124 0.000 0.840 173 V CB 1.611 33.481 31.823 0.077 0.000 0.994 173 V HN 0.912 nan 8.190 nan 0.000 0.431 174 G N 3.625 112.508 108.800 0.139 0.000 2.356 174 G HA2 0.581 4.540 3.960 -0.003 0.000 0.298 174 G HA3 0.581 4.540 3.960 -0.003 0.000 0.298 174 G C -0.845 174.116 174.900 0.102 0.000 1.145 174 G CA -0.304 44.884 45.100 0.146 0.000 0.850 174 G HN 0.554 nan 8.290 nan 0.000 0.487 175 V N 4.353 124.327 119.914 0.100 0.000 2.604 175 V HA 0.350 4.468 4.120 -0.003 0.000 0.305 175 V C -1.885 174.246 176.094 0.060 0.000 1.043 175 V CA -1.470 60.870 62.300 0.067 0.000 0.888 175 V CB 2.230 34.085 31.823 0.054 0.000 0.995 175 V HN 0.587 nan 8.190 nan 0.000 0.429 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.123 63.100 0.038 0.000 0.800 176 P CB 0.000 31.717 31.700 0.028 0.000 0.726