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 1l6w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTSDV VAVKALSRIF PLAGVTTNPS IIAAGKKPLD VVLPQLHEAM DATA SEQUENCE GGQGRLFAQV MATTAEGMVN DALKLRSIIA DIVVKVPVTA EGLAAIKMLK DATA SEQUENCE AEGIPTLGTA VYGAAQGLLS ALAGAEYVAP YVNRIDAQGG SGIQTVTDLH DATA SEQUENCE QLLKMHAPQA KVLAASFKTP RQALDCLLAG CESITLPLDV AQQMISYPAV DATA SEQUENCE DAAVAKFEQD WQGAFGRTSI 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 3.230 123.454 120.200 0.040 0.000 2.113 2 E HA 0.523 4.872 4.350 -0.002 0.000 0.273 2 E C -1.030 175.437 176.600 -0.221 0.000 0.924 2 E CA -0.777 55.572 56.400 -0.086 0.000 0.764 2 E CB 2.268 32.032 29.700 0.106 0.000 1.104 2 E HN 0.412 nan 8.360 nan 0.000 0.406 3 L N 4.691 125.710 121.223 -0.339 0.000 2.265 3 L HA 0.378 4.717 4.340 -0.002 0.000 0.289 3 L C -1.677 174.925 176.870 -0.447 0.000 1.033 3 L CA -0.233 54.448 54.840 -0.266 0.000 0.814 3 L CB -0.015 41.967 42.059 -0.128 0.000 1.203 3 L HN 0.412 nan 8.230 nan 0.000 0.423 4 Y N 4.297 124.561 120.300 -0.060 0.000 2.587 4 Y HA 0.625 5.175 4.550 -0.002 0.000 0.337 4 Y C -0.407 175.421 175.900 -0.119 0.000 1.065 4 Y CA -0.910 57.144 58.100 -0.076 0.000 1.126 4 Y CB 1.702 40.098 38.460 -0.107 0.000 1.279 4 Y HN 0.358 nan 8.280 nan 0.000 0.489 5 L N 1.563 122.827 121.223 0.068 0.000 2.317 5 L HA 0.351 4.690 4.340 -0.002 0.000 0.281 5 L C -0.945 175.926 176.870 0.002 0.000 1.024 5 L CA -0.714 54.106 54.840 -0.032 0.000 0.810 5 L CB 1.398 43.415 42.059 -0.070 0.000 1.240 5 L HN 0.592 nan 8.230 nan 0.000 0.427 6 D N 1.871 122.256 120.400 -0.025 0.000 2.485 6 D HA 0.377 5.016 4.640 -0.002 0.000 0.221 6 D C -0.482 175.798 176.300 -0.034 0.000 1.112 6 D CA 0.343 54.322 54.000 -0.037 0.000 0.911 6 D CB 0.715 41.490 40.800 -0.041 0.000 1.019 6 D HN 0.507 nan 8.370 nan 0.000 0.516 7 T N -0.143 114.398 114.554 -0.021 0.000 2.733 7 T HA 0.372 4.721 4.350 -0.002 0.000 0.312 7 T C -0.285 174.414 174.700 -0.001 0.000 1.590 7 T CA -0.322 61.768 62.100 -0.016 0.000 1.005 7 T CB 0.672 69.529 68.868 -0.018 0.000 1.528 7 T HN 0.017 nan 8.240 nan 0.000 0.496 8 S N 0.498 116.198 115.700 -0.000 0.000 2.819 8 S HA 0.276 4.745 4.470 -0.002 0.000 0.249 8 S C -0.221 174.385 174.600 0.009 0.000 1.030 8 S CA -0.331 57.874 58.200 0.008 0.000 1.052 8 S CB 0.235 63.438 63.200 0.006 0.000 1.017 8 S HN 0.641 nan 8.310 nan 0.000 0.576 9 D N 2.419 122.822 120.400 0.005 0.000 2.435 9 D HA 0.237 4.876 4.640 -0.002 0.000 0.230 9 D C 1.364 177.671 176.300 0.012 0.000 1.215 9 D CA -0.056 53.948 54.000 0.006 0.000 0.947 9 D CB 0.976 41.776 40.800 0.002 0.000 1.048 9 D HN 0.053 nan 8.370 nan 0.000 0.512 10 V N 3.704 123.628 119.914 0.016 0.000 2.282 10 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 10 V C 2.557 178.663 176.094 0.020 0.000 1.057 10 V CA 1.251 63.563 62.300 0.021 0.000 1.032 10 V CB -0.403 31.434 31.823 0.023 0.000 0.645 10 V HN 0.454 nan 8.190 nan 0.000 0.447 11 V N 0.275 120.199 119.914 0.017 0.000 2.332 11 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 11 V C 2.705 178.811 176.094 0.019 0.000 1.055 11 V CA 2.096 64.406 62.300 0.017 0.000 1.038 11 V CB -1.191 30.641 31.823 0.014 0.000 0.651 11 V HN 0.573 nan 8.190 nan 0.000 0.450 12 A N -0.334 122.496 122.820 0.017 0.000 1.902 12 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 12 A C 2.396 179.996 177.584 0.026 0.000 1.181 12 A CA 1.974 54.023 52.037 0.020 0.000 0.623 12 A CB -0.654 18.352 19.000 0.011 0.000 0.818 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 V N 0.321 120.247 119.914 0.020 0.000 2.295 13 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 13 V C 2.554 178.667 176.094 0.032 0.000 1.049 13 V CA 2.437 64.751 62.300 0.023 0.000 1.024 13 V CB -0.650 31.186 31.823 0.022 0.000 0.648 13 V HN 0.708 nan 8.190 nan 0.000 0.447 14 K N 0.192 120.609 120.400 0.028 0.000 2.026 14 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 14 K C 2.187 178.807 176.600 0.034 0.000 1.048 14 K CA 1.646 57.950 56.287 0.028 0.000 0.929 14 K CB -0.338 32.176 32.500 0.023 0.000 0.713 14 K HN 0.421 nan 8.250 nan 0.000 0.439 15 A N 1.202 124.045 122.820 0.037 0.000 1.877 15 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 15 A C 2.083 179.708 177.584 0.069 0.000 1.186 15 A CA 1.292 53.354 52.037 0.042 0.000 0.620 15 A CB -0.563 18.460 19.000 0.038 0.000 0.822 15 A HN 0.332 nan 8.150 nan 0.000 0.443 16 L N 0.670 121.953 121.223 0.099 0.000 2.291 16 L HA -0.103 4.236 4.340 -0.002 0.000 0.214 16 L C 2.769 179.764 176.870 0.208 0.000 1.120 16 L CA 1.146 56.105 54.840 0.199 0.000 0.799 16 L CB -0.423 41.757 42.059 0.201 0.000 0.925 16 L HN 0.594 nan 8.230 nan 0.000 0.446 17 S N 0.087 115.854 115.700 0.111 0.000 2.442 17 S HA -0.234 4.235 4.470 -0.002 0.000 0.236 17 S C 2.043 176.683 174.600 0.067 0.000 1.007 17 S CA 0.897 59.148 58.200 0.084 0.000 0.965 17 S CB -0.376 62.849 63.200 0.042 0.000 0.773 17 S HN 0.481 nan 8.310 nan 0.000 0.504 18 R N 0.636 121.167 120.500 0.053 0.000 2.200 18 R HA 0.226 4.565 4.340 -0.002 0.000 0.208 18 R C 1.838 178.135 176.300 -0.005 0.000 1.033 18 R CA 0.945 57.056 56.100 0.019 0.000 1.000 18 R CB -0.163 30.143 30.300 0.010 0.000 0.906 18 R HN 0.520 nan 8.270 nan 0.000 0.462 19 I N -0.377 120.193 120.570 -0.000 0.000 2.499 19 I HA 0.069 4.238 4.170 -0.002 0.000 0.243 19 I C 0.202 176.199 176.117 -0.201 0.000 1.085 19 I CA 0.079 61.298 61.300 -0.136 0.000 1.422 19 I CB 0.007 37.873 38.000 -0.223 0.000 1.165 19 I HN -0.094 nan 8.210 nan 0.000 0.440 20 F N 2.461 122.398 119.950 -0.022 0.000 2.371 20 F HA 0.272 4.799 4.527 -0.001 0.000 0.329 20 F C -1.871 173.906 175.800 -0.037 0.000 1.107 20 F CA -2.365 55.617 58.000 -0.030 0.000 1.137 20 F CB -0.161 38.819 39.000 -0.033 0.000 1.214 20 F HN -0.104 nan 8.300 nan 0.000 0.536 21 P HA 0.208 nan 4.420 nan 0.000 0.232 21 P C -0.883 176.432 177.300 0.025 0.000 1.814 21 P CA 0.134 63.266 63.100 0.054 0.000 1.085 21 P CB 0.020 31.735 31.700 0.026 0.000 1.901 22 L N 1.783 123.017 121.223 0.018 0.000 2.397 22 L HA 0.358 4.697 4.340 -0.002 0.000 0.271 22 L C 1.647 178.443 176.870 -0.123 0.000 1.148 22 L CA -0.452 54.351 54.840 -0.062 0.000 0.825 22 L CB 0.844 42.888 42.059 -0.025 0.000 1.117 22 L HN 0.180 nan 8.230 nan 0.000 0.456 23 A N 2.034 124.678 122.820 -0.294 0.000 2.169 23 A HA 0.569 4.887 4.320 -0.002 0.000 0.210 23 A C 0.855 178.374 177.584 -0.109 0.000 1.168 23 A CA 0.723 52.575 52.037 -0.309 0.000 0.813 23 A CB 0.120 18.742 19.000 -0.630 0.000 0.861 23 A HN 0.945 nan 8.150 nan 0.000 0.481 24 G N -2.200 106.584 108.800 -0.026 0.000 2.368 24 G HA2 0.397 4.356 3.960 -0.002 0.000 0.269 24 G HA3 0.397 4.356 3.960 -0.002 0.000 0.269 24 G C -1.671 173.472 174.900 0.404 0.000 1.291 24 G CA 0.088 45.368 45.100 0.300 0.000 0.903 24 G HN 0.624 nan 8.290 nan 0.000 0.483 25 V N 0.693 120.834 119.914 0.378 0.000 2.841 25 V HA 0.780 4.899 4.120 -0.002 0.000 0.310 25 V C 0.208 176.405 176.094 0.173 0.000 1.090 25 V CA 0.025 62.460 62.300 0.225 0.000 0.930 25 V CB 1.859 33.753 31.823 0.119 0.000 1.014 25 V HN 1.470 nan 8.190 nan 0.000 0.425 26 T N 0.051 114.620 114.554 0.025 0.000 2.918 26 T HA 0.881 5.230 4.350 -0.002 0.000 0.286 26 T C -0.261 174.425 174.700 -0.024 0.000 1.026 26 T CA -0.400 61.655 62.100 -0.075 0.000 1.031 26 T CB 1.926 70.573 68.868 -0.367 0.000 1.046 26 T HN 0.972 nan 8.240 nan 0.000 0.479 27 T N -0.445 114.110 114.554 0.002 0.000 2.883 27 T HA 0.777 5.126 4.350 -0.002 0.000 0.296 27 T C -1.111 173.587 174.700 -0.002 0.000 1.117 27 T CA -0.986 61.114 62.100 0.000 0.000 1.006 27 T CB 1.745 70.627 68.868 0.024 0.000 1.191 27 T HN 1.039 nan 8.240 nan 0.000 0.508 28 N N -0.789 117.906 118.700 -0.008 0.000 2.732 28 N HA 0.569 5.308 4.740 -0.002 0.000 0.259 28 N C -2.729 172.784 175.510 0.005 0.000 1.402 28 N CA -2.015 51.037 53.050 0.003 0.000 0.829 28 N CB 0.818 39.295 38.487 -0.016 0.000 1.495 28 N HN 0.252 nan 8.380 nan 0.000 0.511 29 P HA -0.147 nan 4.420 nan 0.000 0.216 29 P C 0.779 178.080 177.300 0.003 0.000 1.154 29 P CA 1.772 64.880 63.100 0.014 0.000 0.865 29 P CB 0.148 31.862 31.700 0.023 0.000 0.789 30 S N -1.130 114.567 115.700 -0.006 0.000 2.368 30 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 30 S C 1.890 176.479 174.600 -0.019 0.000 1.029 30 S CA 0.923 59.114 58.200 -0.015 0.000 0.988 30 S CB -0.954 62.230 63.200 -0.027 0.000 0.838 30 S HN 0.115 nan 8.310 nan 0.000 0.462 31 I N 1.449 122.003 120.570 -0.026 0.000 2.226 31 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 31 I C 1.949 178.060 176.117 -0.011 0.000 1.100 31 I CA 0.850 62.136 61.300 -0.024 0.000 1.374 31 I CB -0.340 37.641 38.000 -0.031 0.000 1.057 31 I HN 0.251 nan 8.210 nan 0.000 0.413 32 I N 1.181 121.749 120.570 -0.004 0.000 2.142 32 I HA -0.276 3.893 4.170 -0.002 0.000 0.240 32 I C 2.908 179.026 176.117 0.001 0.000 1.078 32 I CA 1.801 63.102 61.300 0.002 0.000 1.343 32 I CB -1.607 36.398 38.000 0.007 0.000 1.046 32 I HN 0.178 nan 8.210 nan 0.000 0.405 33 A N 0.962 123.782 122.820 -0.000 0.000 1.908 33 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 33 A C 2.562 180.144 177.584 -0.002 0.000 1.181 33 A CA 2.263 54.299 52.037 -0.000 0.000 0.627 33 A CB -0.879 18.121 19.000 -0.001 0.000 0.818 33 A HN 0.441 nan 8.150 nan 0.000 0.445 34 A N -0.698 122.119 122.820 -0.006 0.000 1.978 34 A HA 0.101 4.420 4.320 -0.002 0.000 0.220 34 A C 2.321 179.903 177.584 -0.004 0.000 1.170 34 A CA 1.896 53.928 52.037 -0.007 0.000 0.636 34 A CB -1.205 17.787 19.000 -0.012 0.000 0.810 34 A HN 0.783 nan 8.150 nan 0.000 0.448 35 G N -1.665 107.134 108.800 -0.002 0.000 2.511 35 G HA2 0.053 4.012 3.960 -0.002 0.000 0.217 35 G HA3 0.053 4.012 3.960 -0.002 0.000 0.217 35 G C 0.942 175.843 174.900 0.002 0.000 1.133 35 G CA 0.928 46.028 45.100 0.001 0.000 0.792 35 G HN 0.568 nan 8.290 nan 0.000 0.539 36 K N -1.791 118.610 120.400 0.002 0.000 3.610 36 K HA -0.175 4.144 4.320 -0.002 0.000 0.283 36 K C 0.198 176.801 176.600 0.004 0.000 1.210 36 K CA 1.323 57.611 56.287 0.003 0.000 1.026 36 K CB -0.961 31.540 32.500 0.002 0.000 1.295 36 K HN 0.384 nan 8.250 nan 0.000 0.468 37 K N 2.088 122.492 120.400 0.005 0.000 2.172 37 K HA 0.274 4.593 4.320 -0.002 0.000 0.276 37 K C -2.304 174.300 176.600 0.007 0.000 1.013 37 K CA -1.892 54.399 56.287 0.007 0.000 0.913 37 K CB 0.966 33.471 32.500 0.009 0.000 1.055 37 K HN -0.076 nan 8.250 nan 0.000 0.461 38 P HA 0.006 nan 4.420 nan 0.000 0.272 38 P C 0.614 177.919 177.300 0.008 0.000 1.230 38 P CA -0.198 62.906 63.100 0.006 0.000 0.788 38 P CB 0.761 32.464 31.700 0.005 0.000 0.949 39 L N 0.925 122.153 121.223 0.008 0.000 2.013 39 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 39 L C 2.035 178.910 176.870 0.007 0.000 1.073 39 L CA 2.324 57.170 54.840 0.010 0.000 0.753 39 L CB -1.058 41.006 42.059 0.009 0.000 0.890 39 L HN 0.467 nan 8.230 nan 0.000 0.432 40 D N -1.006 119.396 120.400 0.003 0.000 2.378 40 D HA -0.108 4.531 4.640 -0.002 0.000 0.222 40 D C 1.659 177.960 176.300 0.001 0.000 0.980 40 D CA 0.713 54.713 54.000 -0.000 0.000 0.907 40 D CB -0.195 40.603 40.800 -0.003 0.000 0.899 40 D HN 0.202 nan 8.370 nan 0.000 0.527 41 V N 0.174 120.091 119.914 0.006 0.000 2.721 41 V HA -0.093 4.026 4.120 -0.002 0.000 0.236 41 V C 2.686 178.789 176.094 0.015 0.000 1.116 41 V CA 0.907 63.212 62.300 0.008 0.000 1.148 41 V CB 0.196 32.023 31.823 0.008 0.000 0.886 41 V HN 0.244 nan 8.190 nan 0.000 0.490 42 V N -0.750 119.174 119.914 0.017 0.000 2.343 42 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 42 V C 2.278 178.393 176.094 0.035 0.000 1.051 42 V CA 1.833 64.147 62.300 0.024 0.000 1.036 42 V CB -1.087 30.749 31.823 0.021 0.000 0.654 42 V HN 0.427 nan 8.190 nan 0.000 0.451 43 L N 0.122 121.364 121.223 0.033 0.000 1.989 43 L HA -0.091 4.248 4.340 -0.002 0.000 0.211 43 L C 0.448 177.357 176.870 0.065 0.000 1.071 43 L CA 2.159 57.027 54.840 0.047 0.000 0.749 43 L CB -2.035 40.043 42.059 0.031 0.000 0.890 43 L HN 0.349 nan 8.230 nan 0.000 0.431 44 P HA -0.172 nan 4.420 nan 0.000 0.217 44 P C 1.524 178.869 177.300 0.075 0.000 1.150 44 P CA 1.238 64.358 63.100 0.034 0.000 0.832 44 P CB 0.008 31.707 31.700 -0.002 0.000 0.787 45 Q N -0.806 119.028 119.800 0.056 0.000 2.084 45 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 45 Q C 2.180 178.221 176.000 0.069 0.000 0.978 45 Q CA 1.162 56.998 55.803 0.055 0.000 0.844 45 Q CB -0.702 28.058 28.738 0.037 0.000 0.898 45 Q HN 0.300 nan 8.270 nan 0.000 0.426 46 L N -0.062 121.206 121.223 0.075 0.000 2.056 46 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 46 L C 2.678 179.601 176.870 0.088 0.000 1.078 46 L CA 1.067 55.950 54.840 0.072 0.000 0.749 46 L CB -0.641 41.459 42.059 0.070 0.000 0.901 46 L HN 0.393 nan 8.230 nan 0.000 0.433 47 H N 0.402 119.488 119.070 0.026 0.000 2.387 47 H HA -0.222 4.333 4.556 -0.002 0.000 0.299 47 H C 2.108 177.451 175.328 0.024 0.000 1.090 47 H CA 2.063 58.127 56.048 0.026 0.000 1.332 47 H CB 0.301 30.073 29.762 0.017 0.000 1.386 47 H HN 0.451 nan 8.280 nan 0.000 0.516 48 E N 0.120 120.428 120.200 0.179 0.000 2.107 48 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 48 E C 2.232 178.861 176.600 0.050 0.000 0.982 48 E CA 0.729 57.198 56.400 0.116 0.000 0.809 48 E CB -0.089 29.666 29.700 0.092 0.000 0.756 48 E HN 0.467 nan 8.360 nan 0.000 0.459 49 A N 0.602 123.447 122.820 0.040 0.000 2.125 49 A HA -0.081 4.238 4.320 -0.002 0.000 0.219 49 A C 1.853 179.441 177.584 0.007 0.000 1.156 49 A CA 1.006 53.058 52.037 0.024 0.000 0.671 49 A CB -0.299 18.718 19.000 0.028 0.000 0.794 49 A HN 0.315 nan 8.150 nan 0.000 0.459 50 M N -1.260 118.328 119.600 -0.021 0.000 2.419 50 M HA 0.231 4.710 4.480 -0.002 0.000 0.252 50 M C 1.092 177.357 176.300 -0.058 0.000 1.143 50 M CA 0.579 55.851 55.300 -0.046 0.000 0.985 50 M CB 0.396 32.945 32.600 -0.086 0.000 1.489 50 M HN 0.545 nan 8.290 nan 0.000 0.484 51 G N 0.728 109.511 108.800 -0.029 0.000 2.160 51 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 51 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 51 G C 0.753 175.644 174.900 -0.016 0.000 1.022 51 G CA 0.192 45.285 45.100 -0.013 0.000 0.741 51 G HN 0.778 nan 8.290 nan 0.000 0.508 52 G N -1.914 106.865 108.800 -0.035 0.000 2.155 52 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.257 52 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.257 52 G C 0.219 175.054 174.900 -0.110 0.000 0.983 52 G CA 1.560 46.684 45.100 0.040 0.000 0.676 52 G HN 1.231 nan 8.290 nan 0.000 0.528 53 Q N -1.396 118.252 119.800 -0.252 0.000 2.668 53 Q HA 0.671 5.010 4.340 -0.002 0.000 0.298 53 Q C 0.412 176.282 176.000 -0.216 0.000 1.071 53 Q CA -0.433 55.268 55.803 -0.171 0.000 0.789 53 Q CB 2.194 30.897 28.738 -0.058 0.000 1.497 53 Q HN 1.654 nan 8.270 nan 0.000 0.460 54 G N 0.808 109.558 108.800 -0.084 0.000 2.661 54 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.685 54 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.685 54 G C -1.354 173.562 174.900 0.027 0.000 1.298 54 G CA -0.487 44.601 45.100 -0.020 0.000 0.855 54 G HN 0.588 nan 8.290 nan 0.000 0.560 55 R N -0.631 119.955 120.500 0.144 0.000 2.532 55 R HA 0.801 5.140 4.340 -0.002 0.000 0.295 55 R C -0.346 176.024 176.300 0.117 0.000 0.968 55 R CA -0.910 55.258 56.100 0.113 0.000 0.916 55 R CB 0.882 31.282 30.300 0.166 0.000 1.124 55 R HN 0.575 nan 8.270 nan 0.000 0.463 56 L N 3.865 125.051 121.223 -0.062 0.000 2.342 56 L HA 0.597 4.936 4.340 -0.002 0.000 0.271 56 L C -1.192 175.534 176.870 -0.241 0.000 1.008 56 L CA -0.900 53.939 54.840 -0.001 0.000 0.818 56 L CB 1.716 43.806 42.059 0.053 0.000 1.296 56 L HN 0.585 nan 8.230 nan 0.000 0.427 57 F N 1.124 121.006 119.950 -0.113 0.000 2.529 57 F HA 0.771 5.297 4.527 -0.002 0.000 0.320 57 F C 0.100 175.853 175.800 -0.078 0.000 1.118 57 F CA -0.602 57.316 58.000 -0.135 0.000 0.915 57 F CB 2.111 40.964 39.000 -0.245 0.000 1.161 57 F HN 0.390 nan 8.300 nan 0.000 0.445 58 A N 2.658 125.539 122.820 0.102 0.000 2.515 58 A HA 0.711 5.030 4.320 -0.002 0.000 0.298 58 A C -1.440 176.180 177.584 0.059 0.000 1.059 58 A CA -0.749 51.326 52.037 0.064 0.000 0.698 58 A CB 1.953 20.973 19.000 0.033 0.000 1.289 58 A HN 0.720 nan 8.150 nan 0.000 0.404 59 Q N 0.783 120.613 119.800 0.050 0.000 2.245 59 Q HA 0.585 4.924 4.340 -0.002 0.000 0.256 59 Q C -0.105 175.916 176.000 0.036 0.000 0.942 59 Q CA -0.767 55.066 55.803 0.049 0.000 0.896 59 Q CB 1.604 30.375 28.738 0.054 0.000 1.272 59 Q HN 1.020 nan 8.270 nan 0.000 0.442 60 V N 1.599 121.534 119.914 0.034 0.000 3.051 60 V HA 0.174 4.293 4.120 -0.002 0.000 0.306 60 V C 0.398 176.507 176.094 0.025 0.000 1.083 60 V CA -0.343 61.972 62.300 0.025 0.000 1.104 60 V CB 0.969 32.805 31.823 0.023 0.000 1.027 60 V HN 0.963 nan 8.190 nan 0.000 0.483 61 M N 1.291 120.903 119.600 0.019 0.000 2.393 61 M HA 0.426 4.905 4.480 -0.002 0.000 0.270 61 M C 1.035 177.343 176.300 0.014 0.000 1.127 61 M CA 0.364 55.675 55.300 0.018 0.000 1.104 61 M CB -0.314 32.295 32.600 0.015 0.000 1.523 61 M HN 0.936 nan 8.290 nan 0.000 0.546 62 A N 0.678 123.505 122.820 0.012 0.000 2.492 62 A HA 0.264 4.583 4.320 -0.002 0.000 0.236 62 A C 1.183 178.772 177.584 0.009 0.000 1.078 62 A CA 0.602 52.644 52.037 0.009 0.000 0.773 62 A CB 0.067 19.072 19.000 0.008 0.000 1.023 62 A HN 0.396 nan 8.150 nan 0.000 0.504 63 T N 0.168 114.725 114.554 0.006 0.000 3.014 63 T HA 0.134 4.483 4.350 -0.002 0.000 0.250 63 T C 0.842 175.543 174.700 0.002 0.000 1.060 63 T CA 1.060 63.163 62.100 0.004 0.000 1.040 63 T CB -0.218 68.651 68.868 0.002 0.000 0.971 63 T HN 1.005 nan 8.240 nan 0.000 0.497 64 T N -0.818 113.737 114.554 0.003 0.000 2.925 64 T HA 0.764 5.113 4.350 -0.002 0.000 0.285 64 T C 1.599 176.301 174.700 0.003 0.000 1.021 64 T CA -0.282 61.819 62.100 0.002 0.000 1.042 64 T CB 1.785 70.654 68.868 0.001 0.000 1.037 64 T HN -0.054 nan 8.240 nan 0.000 0.481 65 A N 0.819 123.640 122.820 0.003 0.000 1.908 65 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 65 A C 2.222 179.809 177.584 0.004 0.000 1.181 65 A CA 2.046 54.085 52.037 0.004 0.000 0.627 65 A CB -1.148 17.854 19.000 0.003 0.000 0.818 65 A HN 1.043 nan 8.150 nan 0.000 0.445 66 E N -0.671 119.530 120.200 0.003 0.000 2.077 66 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 66 E C 2.083 178.685 176.600 0.003 0.000 0.989 66 E CA 1.119 57.521 56.400 0.003 0.000 0.800 66 E CB -0.443 29.258 29.700 0.002 0.000 0.746 66 E HN 0.520 nan 8.360 nan 0.000 0.452 67 G N 0.734 109.536 108.800 0.004 0.000 2.422 67 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 67 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 67 G C 1.562 176.466 174.900 0.006 0.000 1.146 67 G CA 0.856 45.959 45.100 0.004 0.000 0.769 67 G HN 0.196 nan 8.290 nan 0.000 0.547 68 M N 0.059 119.664 119.600 0.007 0.000 2.175 68 M HA -0.037 4.442 4.480 -0.002 0.000 0.264 68 M C 2.646 178.952 176.300 0.009 0.000 1.063 68 M CA 0.812 56.118 55.300 0.010 0.000 1.119 68 M CB -0.258 32.349 32.600 0.011 0.000 1.377 68 M HN 0.098 nan 8.290 nan 0.000 0.415 69 V N 0.958 120.876 119.914 0.008 0.000 2.343 69 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 69 V C 2.005 178.102 176.094 0.005 0.000 1.051 69 V CA 1.646 63.950 62.300 0.007 0.000 1.036 69 V CB -0.856 30.970 31.823 0.005 0.000 0.654 69 V HN 0.479 nan 8.190 nan 0.000 0.451 70 N N 0.255 118.957 118.700 0.004 0.000 2.188 70 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 70 N C 1.545 177.057 175.510 0.003 0.000 1.018 70 N CA 1.532 54.584 53.050 0.003 0.000 0.858 70 N CB -0.388 38.100 38.487 0.002 0.000 0.989 70 N HN 0.462 nan 8.380 nan 0.000 0.426 71 D N 0.893 121.296 120.400 0.005 0.000 2.117 71 D HA -0.035 4.604 4.640 -0.002 0.000 0.197 71 D C 1.855 178.159 176.300 0.005 0.000 0.987 71 D CA 1.044 55.047 54.000 0.006 0.000 0.829 71 D CB -0.303 40.503 40.800 0.010 0.000 0.961 71 D HN 0.214 nan 8.370 nan 0.000 0.460 72 A N 0.563 123.387 122.820 0.006 0.000 1.908 72 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 72 A C 2.356 179.940 177.584 -0.001 0.000 1.181 72 A CA 1.018 53.057 52.037 0.004 0.000 0.627 72 A CB -0.815 18.189 19.000 0.007 0.000 0.818 72 A HN 0.231 nan 8.150 nan 0.000 0.445 73 L N -0.791 120.431 121.223 -0.001 0.000 2.046 73 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 73 L C 2.593 179.460 176.870 -0.005 0.000 1.077 73 L CA 1.835 56.673 54.840 -0.003 0.000 0.747 73 L CB -0.502 41.556 42.059 -0.002 0.000 0.896 73 L HN 0.383 nan 8.230 nan 0.000 0.432 74 K N 0.170 120.568 120.400 -0.003 0.000 2.057 74 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 74 K C 2.117 178.713 176.600 -0.006 0.000 1.049 74 K CA 1.118 57.402 56.287 -0.004 0.000 0.931 74 K CB -0.224 32.276 32.500 -0.001 0.000 0.714 74 K HN 0.227 nan 8.250 nan 0.000 0.440 75 L N 0.806 122.026 121.223 -0.005 0.000 2.046 75 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 75 L C 2.481 179.342 176.870 -0.015 0.000 1.077 75 L CA 1.053 55.889 54.840 -0.007 0.000 0.747 75 L CB -0.360 41.696 42.059 -0.004 0.000 0.896 75 L HN 0.136 nan 8.230 nan 0.000 0.432 76 R N 0.031 120.522 120.500 -0.016 0.000 2.152 76 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 76 R C 2.459 178.746 176.300 -0.022 0.000 1.117 76 R CA 1.500 57.587 56.100 -0.021 0.000 0.981 76 R CB -0.728 29.562 30.300 -0.017 0.000 0.870 76 R HN 0.519 nan 8.270 nan 0.000 0.451 77 S N -0.051 115.638 115.700 -0.018 0.000 2.461 77 S HA 0.022 4.491 4.470 -0.002 0.000 0.228 77 S C 2.010 176.594 174.600 -0.025 0.000 1.005 77 S CA 0.425 58.613 58.200 -0.019 0.000 0.942 77 S CB -0.177 63.014 63.200 -0.014 0.000 0.776 77 S HN 0.203 nan 8.310 nan 0.000 0.514 78 I N 0.623 121.178 120.570 -0.025 0.000 2.429 78 I HA 0.195 4.364 4.170 -0.002 0.000 0.247 78 I C 0.119 176.207 176.117 -0.048 0.000 1.099 78 I CA 0.614 61.896 61.300 -0.029 0.000 1.422 78 I CB 0.132 38.121 38.000 -0.018 0.000 1.112 78 I HN 0.260 nan 8.210 nan 0.000 0.430 79 I N 1.293 121.836 120.570 -0.044 0.000 2.448 79 I HA 0.249 4.418 4.170 -0.002 0.000 0.281 79 I C 1.106 177.195 176.117 -0.047 0.000 1.027 79 I CA -0.388 60.876 61.300 -0.060 0.000 1.111 79 I CB 1.017 38.999 38.000 -0.029 0.000 1.236 79 I HN 0.003 nan 8.210 nan 0.000 0.452 80 A N 5.396 128.184 122.820 -0.053 0.000 1.927 80 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 80 A C 1.280 178.848 177.584 -0.026 0.000 1.185 80 A CA 2.327 54.343 52.037 -0.035 0.000 0.639 80 A CB -0.385 18.595 19.000 -0.034 0.000 0.820 80 A HN 0.774 nan 8.150 nan 0.000 0.451 81 D N -1.491 118.896 120.400 -0.021 0.000 2.463 81 D HA 0.218 4.857 4.640 -0.002 0.000 0.224 81 D C 0.313 176.578 176.300 -0.058 0.000 1.174 81 D CA -0.507 53.480 54.000 -0.021 0.000 0.829 81 D CB -0.740 40.064 40.800 0.007 0.000 0.993 81 D HN 0.482 nan 8.370 nan 0.000 0.497 82 I N 0.655 121.183 120.570 -0.069 0.000 2.754 82 I HA 0.027 4.196 4.170 -0.002 0.000 0.285 82 I C -0.378 175.629 176.117 -0.185 0.000 1.166 82 I CA -0.335 60.888 61.300 -0.129 0.000 1.417 82 I CB 1.027 38.980 38.000 -0.078 0.000 1.382 82 I HN -0.236 nan 8.210 nan 0.000 0.588 83 V N 7.756 127.451 119.914 -0.365 0.000 2.407 83 V HA 0.198 4.317 4.120 -0.002 0.000 0.278 83 V C -0.071 175.933 176.094 -0.151 0.000 1.037 83 V CA -0.615 61.482 62.300 -0.339 0.000 0.900 83 V CB 1.348 32.710 31.823 -0.770 0.000 0.983 83 V HN 0.424 nan 8.190 nan 0.000 0.459 84 V N 6.010 125.905 119.914 -0.032 0.000 2.432 84 V HA 0.265 4.384 4.120 -0.002 0.000 0.271 84 V C 0.373 176.511 176.094 0.073 0.000 1.046 84 V CA -0.754 61.559 62.300 0.022 0.000 0.945 84 V CB 0.884 32.717 31.823 0.016 0.000 0.992 84 V HN 0.797 nan 8.190 nan 0.000 0.471 85 K N 4.050 124.504 120.400 0.089 0.000 2.258 85 K HA 0.575 4.894 4.320 -0.002 0.000 0.284 85 K C -0.926 175.713 176.600 0.065 0.000 1.051 85 K CA -0.366 55.979 56.287 0.096 0.000 0.923 85 K CB 1.518 34.076 32.500 0.098 0.000 1.046 85 K HN 0.460 nan 8.250 nan 0.000 0.474 86 V N 5.578 125.527 119.914 0.058 0.000 2.444 86 V HA 0.256 4.375 4.120 -0.002 0.000 0.294 86 V C -2.144 173.967 176.094 0.028 0.000 1.022 86 V CA -2.297 60.027 62.300 0.040 0.000 0.850 86 V CB 1.511 33.355 31.823 0.035 0.000 0.992 86 V HN 0.733 nan 8.190 nan 0.000 0.426 87 P HA 0.048 nan 4.420 nan 0.000 0.267 87 P C -0.156 177.142 177.300 -0.004 0.000 1.205 87 P CA 0.170 63.274 63.100 0.006 0.000 0.765 87 P CB 1.006 32.716 31.700 0.017 0.000 0.828 88 V N 4.522 124.424 119.914 -0.020 0.000 2.229 88 V HA 0.087 4.206 4.120 -0.002 0.000 0.245 88 V C 1.293 177.378 176.094 -0.015 0.000 1.243 88 V CA 0.435 62.726 62.300 -0.014 0.000 1.176 88 V CB -1.223 30.589 31.823 -0.019 0.000 1.323 88 V HN 0.731 nan 8.190 nan 0.000 0.499 89 T N 0.500 115.047 114.554 -0.011 0.000 2.841 89 T HA 0.732 5.081 4.350 -0.002 0.000 0.276 89 T C 1.336 176.030 174.700 -0.009 0.000 1.003 89 T CA -0.032 62.060 62.100 -0.013 0.000 0.995 89 T CB 1.975 70.835 68.868 -0.013 0.000 1.260 89 T HN 0.288 nan 8.240 nan 0.000 0.581 90 A N 0.460 123.273 122.820 -0.011 0.000 1.865 90 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 90 A C 2.217 179.798 177.584 -0.005 0.000 1.191 90 A CA 1.465 53.497 52.037 -0.008 0.000 0.623 90 A CB -1.039 17.956 19.000 -0.010 0.000 0.826 90 A HN 0.845 nan 8.150 nan 0.000 0.444 91 E N -0.474 119.723 120.200 -0.004 0.000 2.150 91 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 91 E C 2.155 178.756 176.600 0.002 0.000 0.985 91 E CA 1.024 57.424 56.400 -0.001 0.000 0.814 91 E CB -0.732 28.968 29.700 -0.001 0.000 0.752 91 E HN 0.592 nan 8.360 nan 0.000 0.466 92 G N 1.051 109.852 108.800 0.002 0.000 2.418 92 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 92 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 92 G C 1.569 176.473 174.900 0.007 0.000 1.158 92 G CA 0.329 45.432 45.100 0.006 0.000 0.771 92 G HN 0.160 nan 8.290 nan 0.000 0.545 93 L N 1.319 122.544 121.223 0.003 0.000 2.046 93 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 93 L C 3.223 180.096 176.870 0.005 0.000 1.077 93 L CA 1.669 56.511 54.840 0.004 0.000 0.747 93 L CB -0.979 41.080 42.059 -0.000 0.000 0.896 93 L HN 0.283 nan 8.230 nan 0.000 0.432 94 A N -0.945 121.876 122.820 0.003 0.000 1.902 94 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 94 A C 2.458 180.045 177.584 0.005 0.000 1.181 94 A CA 1.840 53.879 52.037 0.003 0.000 0.623 94 A CB -0.914 18.087 19.000 0.001 0.000 0.818 94 A HN 0.431 nan 8.150 nan 0.000 0.443 95 A N -0.127 122.697 122.820 0.007 0.000 1.902 95 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 95 A C 2.111 179.703 177.584 0.013 0.000 1.181 95 A CA 1.474 53.517 52.037 0.010 0.000 0.623 95 A CB -0.600 18.407 19.000 0.011 0.000 0.818 95 A HN 0.498 nan 8.150 nan 0.000 0.443 96 I N -0.464 120.115 120.570 0.015 0.000 2.226 96 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 96 I C 2.478 178.605 176.117 0.016 0.000 1.100 96 I CA 1.586 62.898 61.300 0.020 0.000 1.374 96 I CB -0.261 37.753 38.000 0.023 0.000 1.057 96 I HN 0.316 nan 8.210 nan 0.000 0.413 97 K N 0.372 120.778 120.400 0.011 0.000 2.026 97 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 97 K C 2.173 178.778 176.600 0.008 0.000 1.048 97 K CA 1.481 57.773 56.287 0.008 0.000 0.929 97 K CB -0.180 32.323 32.500 0.005 0.000 0.713 97 K HN 0.259 nan 8.250 nan 0.000 0.439 98 M N 0.764 120.369 119.600 0.007 0.000 2.108 98 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 98 M C 2.134 178.439 176.300 0.008 0.000 1.066 98 M CA 1.579 56.883 55.300 0.006 0.000 1.107 98 M CB -0.322 32.281 32.600 0.006 0.000 1.356 98 M HN 0.108 nan 8.290 nan 0.000 0.406 99 L N -0.368 120.862 121.223 0.011 0.000 2.141 99 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 99 L C 2.521 179.399 176.870 0.012 0.000 1.094 99 L CA 0.819 55.666 54.840 0.012 0.000 0.763 99 L CB -0.593 41.476 42.059 0.017 0.000 0.908 99 L HN 0.204 nan 8.230 nan 0.000 0.437 100 K N 0.979 121.387 120.400 0.013 0.000 2.026 100 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 100 K C 2.055 178.660 176.600 0.008 0.000 1.048 100 K CA 1.651 57.946 56.287 0.012 0.000 0.929 100 K CB -0.432 32.075 32.500 0.012 0.000 0.713 100 K HN 0.179 nan 8.250 nan 0.000 0.439 101 A N 0.797 123.621 122.820 0.007 0.000 1.978 101 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 101 A C 1.758 179.345 177.584 0.005 0.000 1.170 101 A CA 1.869 53.909 52.037 0.005 0.000 0.636 101 A CB -0.469 18.533 19.000 0.004 0.000 0.810 101 A HN 0.533 nan 8.150 nan 0.000 0.448 102 E N -1.676 118.527 120.200 0.005 0.000 2.489 102 E HA 0.237 4.586 4.350 -0.002 0.000 0.193 102 E C 1.056 177.659 176.600 0.004 0.000 1.057 102 E CA 0.244 56.646 56.400 0.004 0.000 0.866 102 E CB -0.097 29.605 29.700 0.004 0.000 0.916 102 E HN 0.745 nan 8.360 nan 0.000 0.500 103 G N 1.931 110.735 108.800 0.006 0.000 2.147 103 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.244 103 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.244 103 G C 0.149 175.054 174.900 0.007 0.000 1.005 103 G CA -0.020 45.084 45.100 0.007 0.000 0.713 103 G HN 0.231 nan 8.290 nan 0.000 0.515 104 I N 2.666 123.240 120.570 0.008 0.000 2.312 104 I HA 0.267 4.436 4.170 -0.002 0.000 0.290 104 I C -1.510 174.616 176.117 0.015 0.000 1.008 104 I CA -2.344 58.960 61.300 0.007 0.000 1.226 104 I CB 1.445 39.448 38.000 0.004 0.000 1.371 104 I HN -0.060 nan 8.210 nan 0.000 0.468 105 P HA 0.060 nan 4.420 nan 0.000 0.268 105 P C -0.451 176.882 177.300 0.055 0.000 1.204 105 P CA 0.107 63.232 63.100 0.042 0.000 0.768 105 P CB 0.758 32.483 31.700 0.042 0.000 0.842 106 T N 0.664 115.276 114.554 0.096 0.000 2.916 106 T HA 0.693 5.042 4.350 -0.002 0.000 0.292 106 T C -0.735 174.087 174.700 0.203 0.000 1.064 106 T CA -0.989 61.179 62.100 0.114 0.000 1.011 106 T CB 1.632 70.547 68.868 0.078 0.000 1.152 106 T HN 0.409 nan 8.240 nan 0.000 0.510 107 L N 0.923 122.264 121.223 0.196 0.000 2.409 107 L HA 0.774 5.113 4.340 -0.002 0.000 0.272 107 L C 0.114 177.060 176.870 0.127 0.000 0.980 107 L CA -0.714 54.264 54.840 0.231 0.000 0.826 107 L CB 1.469 43.681 42.059 0.255 0.000 1.268 107 L HN 1.046 nan 8.230 nan 0.000 0.407 108 G N 2.541 111.402 108.800 0.101 0.000 2.365 108 G HA2 0.410 4.369 3.960 -0.002 0.000 0.293 108 G HA3 0.410 4.369 3.960 -0.002 0.000 0.293 108 G C -0.305 174.602 174.900 0.011 0.000 1.128 108 G CA -0.040 45.088 45.100 0.046 0.000 0.971 108 G HN 0.590 nan 8.290 nan 0.000 0.422 109 T N 0.895 115.443 114.554 -0.010 0.000 2.919 109 T HA 0.531 4.880 4.350 -0.002 0.000 0.282 109 T C 0.990 175.560 174.700 -0.216 0.000 1.020 109 T CA 0.844 62.904 62.100 -0.067 0.000 0.994 109 T CB 0.787 69.680 68.868 0.041 0.000 1.180 109 T HN 1.945 nan 8.240 nan 0.000 0.566 110 A N 0.556 123.013 122.820 -0.604 0.000 2.791 110 A HA -0.094 4.225 4.320 -0.002 0.000 0.292 110 A C 0.220 177.535 177.584 -0.448 0.000 1.487 110 A CA 0.628 52.156 52.037 -0.848 0.000 0.760 110 A CB -2.457 16.438 19.000 -0.175 0.000 1.031 110 A HN 0.740 nan 8.150 nan 0.000 0.503 111 V N 0.075 119.663 119.914 -0.544 0.000 2.406 111 V HA 0.365 4.484 4.120 -0.002 0.000 0.272 111 V C 0.862 176.809 176.094 -0.245 0.000 1.043 111 V CA 0.399 62.564 62.300 -0.226 0.000 0.915 111 V CB 0.709 32.437 31.823 -0.159 0.000 0.988 111 V HN 0.498 nan 8.190 nan 0.000 0.466 112 Y N 2.934 123.140 120.300 -0.156 0.000 2.481 112 Y HA 0.540 5.089 4.550 -0.002 0.000 0.247 112 Y C 1.175 177.047 175.900 -0.047 0.000 1.151 112 Y CA 0.009 58.057 58.100 -0.085 0.000 1.238 112 Y CB 1.103 39.524 38.460 -0.066 0.000 1.179 112 Y HN 0.672 nan 8.280 nan 0.000 0.524 113 G N -1.283 107.564 108.800 0.078 0.000 2.659 113 G HA2 0.519 4.478 3.960 -0.002 0.000 0.296 113 G HA3 0.519 4.478 3.960 -0.002 0.000 0.296 113 G C 0.298 175.213 174.900 0.025 0.000 1.369 113 G CA -0.148 44.981 45.100 0.048 0.000 0.937 113 G HN 0.069 nan 8.290 nan 0.000 0.485 114 A N 0.876 123.711 122.820 0.026 0.000 1.873 114 A HA 0.265 4.584 4.320 -0.002 0.000 0.215 114 A C 2.714 180.313 177.584 0.025 0.000 1.186 114 A CA 2.662 54.716 52.037 0.028 0.000 0.616 114 A CB -0.753 18.269 19.000 0.036 0.000 0.823 114 A HN 1.576 nan 8.150 nan 0.000 0.442 115 A N -0.652 122.180 122.820 0.020 0.000 1.902 115 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 115 A C 2.233 179.821 177.584 0.006 0.000 1.181 115 A CA 1.850 53.893 52.037 0.011 0.000 0.623 115 A CB -0.650 18.353 19.000 0.004 0.000 0.818 115 A HN 0.683 nan 8.150 nan 0.000 0.443 116 Q N -0.429 119.375 119.800 0.008 0.000 2.061 116 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 116 Q C 2.056 178.057 176.000 0.002 0.000 0.984 116 Q CA 2.001 57.806 55.803 0.003 0.000 0.846 116 Q CB -0.606 28.136 28.738 0.007 0.000 0.902 116 Q HN 0.549 nan 8.270 nan 0.000 0.421 117 G N 1.454 110.257 108.800 0.005 0.000 2.421 117 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.216 117 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.216 117 G C 1.379 176.288 174.900 0.016 0.000 1.171 117 G CA 0.904 46.008 45.100 0.007 0.000 0.775 117 G HN 0.412 nan 8.290 nan 0.000 0.543 118 L N 0.607 121.842 121.223 0.020 0.000 2.042 118 L HA 0.035 4.374 4.340 -0.002 0.000 0.210 118 L C 2.680 179.558 176.870 0.012 0.000 1.076 118 L CA 1.421 56.276 54.840 0.024 0.000 0.749 118 L CB -0.495 41.583 42.059 0.031 0.000 0.893 118 L HN 0.225 nan 8.230 nan 0.000 0.432 119 L N -0.527 120.698 121.223 0.003 0.000 2.042 119 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 119 L C 2.734 179.606 176.870 0.004 0.000 1.076 119 L CA 1.599 56.438 54.840 -0.002 0.000 0.749 119 L CB -0.899 41.157 42.059 -0.006 0.000 0.893 119 L HN 0.571 nan 8.230 nan 0.000 0.432 120 S N -0.111 115.594 115.700 0.009 0.000 2.383 120 S HA -0.143 4.326 4.470 -0.002 0.000 0.227 120 S C 2.128 176.741 174.600 0.021 0.000 1.026 120 S CA 0.815 59.024 58.200 0.016 0.000 0.981 120 S CB -0.358 62.853 63.200 0.019 0.000 0.818 120 S HN 0.354 nan 8.310 nan 0.000 0.472 121 A N 1.993 124.826 122.820 0.021 0.000 1.897 121 A HA 0.255 4.574 4.320 -0.002 0.000 0.215 121 A C 2.307 179.899 177.584 0.014 0.000 1.181 121 A CA 1.162 53.211 52.037 0.020 0.000 0.620 121 A CB -0.804 18.207 19.000 0.019 0.000 0.821 121 A HN 0.538 nan 8.150 nan 0.000 0.443 122 L N -0.788 120.442 121.223 0.012 0.000 2.191 122 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 122 L C 2.840 179.713 176.870 0.005 0.000 1.103 122 L CA 0.891 55.735 54.840 0.007 0.000 0.769 122 L CB -0.414 41.644 42.059 -0.002 0.000 0.908 122 L HN 0.439 nan 8.230 nan 0.000 0.438 123 A N -0.725 122.100 122.820 0.007 0.000 2.119 123 A HA 0.243 4.562 4.320 -0.002 0.000 0.216 123 A C 1.803 179.394 177.584 0.011 0.000 1.152 123 A CA 1.140 53.182 52.037 0.008 0.000 0.708 123 A CB -0.155 18.850 19.000 0.008 0.000 0.805 123 A HN 0.512 nan 8.150 nan 0.000 0.460 124 G N -2.631 106.177 108.800 0.014 0.000 2.425 124 G HA2 0.241 4.200 3.960 -0.002 0.000 0.177 124 G HA3 0.241 4.200 3.960 -0.002 0.000 0.177 124 G C 0.380 175.295 174.900 0.025 0.000 0.999 124 G CA -0.031 45.078 45.100 0.016 0.000 0.723 124 G HN 1.351 nan 8.290 nan 0.000 0.491 125 A N 0.682 123.523 122.820 0.035 0.000 2.520 125 A HA 0.568 4.887 4.320 -0.002 0.000 0.245 125 A C 1.090 178.702 177.584 0.047 0.000 1.072 125 A CA 1.312 53.386 52.037 0.061 0.000 0.761 125 A CB 0.425 19.469 19.000 0.073 0.000 1.004 125 A HN 0.516 nan 8.150 nan 0.000 0.499 126 E N 1.163 121.403 120.200 0.066 0.000 2.170 126 E HA -0.015 4.334 4.350 -0.002 0.000 0.191 126 E C -0.763 175.726 176.600 -0.185 0.000 0.981 126 E CA 0.728 57.091 56.400 -0.062 0.000 0.830 126 E CB 0.078 29.746 29.700 -0.053 0.000 0.775 126 E HN 0.751 nan 8.360 nan 0.000 0.470 127 Y N -0.952 119.406 120.300 0.097 0.000 2.536 127 Y HA 0.463 5.012 4.550 -0.002 0.000 0.347 127 Y C -0.705 175.229 175.900 0.057 0.000 1.000 127 Y CA -1.107 57.050 58.100 0.094 0.000 1.051 127 Y CB 2.228 40.768 38.460 0.134 0.000 1.259 127 Y HN -0.340 nan 8.280 nan 0.000 0.468 128 V N 1.979 122.015 119.914 0.203 0.000 2.525 128 V HA 0.739 4.858 4.120 -0.002 0.000 0.299 128 V C -0.717 175.424 176.094 0.078 0.000 1.034 128 V CA -0.966 61.396 62.300 0.104 0.000 0.863 128 V CB 1.536 33.399 31.823 0.068 0.000 0.999 128 V HN 0.852 nan 8.190 nan 0.000 0.423 129 A N 7.497 130.332 122.820 0.025 0.000 2.394 129 A HA 0.801 5.120 4.320 -0.002 0.000 0.333 129 A C -2.550 175.002 177.584 -0.054 0.000 1.397 129 A CA -1.590 50.448 52.037 0.001 0.000 0.884 129 A CB 0.603 19.604 19.000 0.000 0.000 1.147 129 A HN 0.552 nan 8.150 nan 0.000 0.505 130 P HA 0.140 nan 4.420 nan 0.000 0.278 130 P C -1.126 176.135 177.300 -0.065 0.000 1.238 130 P CA -0.097 62.927 63.100 -0.126 0.000 0.794 130 P CB 0.710 32.365 31.700 -0.075 0.000 0.955 131 Y N 1.934 121.992 120.300 -0.402 0.000 2.714 131 Y HA 0.030 4.579 4.550 -0.002 0.000 0.333 131 Y C 1.911 177.548 175.900 -0.439 0.000 1.220 131 Y CA -0.993 56.826 58.100 -0.469 0.000 1.513 131 Y CB -0.917 37.170 38.460 -0.622 0.000 1.435 131 Y HN 0.081 nan 8.280 nan 0.000 0.489 132 V N 1.564 121.317 119.914 -0.269 0.000 2.231 132 V HA -0.417 3.702 4.120 -0.002 0.000 0.250 132 V C 2.408 178.388 176.094 -0.191 0.000 1.058 132 V CA 2.468 64.623 62.300 -0.243 0.000 1.022 132 V CB -0.295 31.333 31.823 -0.326 0.000 0.640 132 V HN 0.715 nan 8.190 nan 0.000 0.445 133 N N -0.208 118.343 118.700 -0.247 0.000 2.166 133 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 133 N C 2.080 177.539 175.510 -0.085 0.000 1.019 133 N CA 1.273 54.243 53.050 -0.133 0.000 0.856 133 N CB -0.005 38.404 38.487 -0.131 0.000 0.993 133 N HN 0.481 nan 8.380 nan 0.000 0.426 134 R N 0.322 120.757 120.500 -0.109 0.000 2.092 134 R HA -0.008 4.331 4.340 -0.002 0.000 0.231 134 R C 2.320 178.646 176.300 0.043 0.000 1.119 134 R CA 0.826 56.921 56.100 -0.009 0.000 0.970 134 R CB -0.176 30.141 30.300 0.029 0.000 0.864 134 R HN 0.322 nan 8.270 nan 0.000 0.440 135 I N 0.854 121.397 120.570 -0.045 0.000 2.252 135 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 135 I C 1.692 177.830 176.117 0.034 0.000 1.102 135 I CA 1.199 62.512 61.300 0.022 0.000 1.385 135 I CB -0.266 37.711 38.000 -0.038 0.000 1.064 135 I HN 0.056 nan 8.210 nan 0.000 0.414 136 D N 1.053 121.455 120.400 0.004 0.000 2.117 136 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 136 D C 2.259 178.573 176.300 0.024 0.000 0.987 136 D CA 1.595 55.603 54.000 0.014 0.000 0.829 136 D CB -0.132 40.671 40.800 0.006 0.000 0.961 136 D HN 0.321 nan 8.370 nan 0.000 0.460 137 A N 0.420 123.254 122.820 0.024 0.000 1.972 137 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 137 A C 1.773 179.383 177.584 0.042 0.000 1.169 137 A CA 1.100 53.154 52.037 0.030 0.000 0.635 137 A CB -0.422 18.594 19.000 0.027 0.000 0.810 137 A HN 0.238 nan 8.150 nan 0.000 0.446 138 Q N -1.303 118.536 119.800 0.064 0.000 2.228 138 Q HA 0.323 4.662 4.340 -0.002 0.000 0.211 138 Q C 0.858 176.889 176.000 0.052 0.000 0.890 138 Q CA 0.241 56.084 55.803 0.067 0.000 0.953 138 Q CB 0.039 28.841 28.738 0.106 0.000 1.053 138 Q HN 0.827 nan 8.270 nan 0.000 0.471 139 G N -0.326 108.499 108.800 0.040 0.000 2.157 139 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.248 139 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.248 139 G C 0.353 175.274 174.900 0.034 0.000 0.979 139 G CA -0.179 44.940 45.100 0.032 0.000 0.650 139 G HN 0.562 nan 8.290 nan 0.000 0.529 140 G N -0.892 107.932 108.800 0.041 0.000 2.890 140 G HA2 0.663 4.622 3.960 -0.002 0.000 0.189 140 G HA3 0.663 4.622 3.960 -0.002 0.000 0.189 140 G C 0.008 174.926 174.900 0.031 0.000 1.342 140 G CA 0.626 45.749 45.100 0.039 0.000 1.026 140 G HN 1.326 nan 8.290 nan 0.000 0.579 141 S N -1.138 114.579 115.700 0.028 0.000 2.745 141 S HA 0.476 4.945 4.470 -0.002 0.000 0.283 141 S C 1.185 175.796 174.600 0.019 0.000 1.170 141 S CA 0.295 58.509 58.200 0.024 0.000 1.119 141 S CB 0.692 63.907 63.200 0.025 0.000 1.035 141 S HN 0.971 nan 8.310 nan 0.000 0.483 142 G N 4.506 113.312 108.800 0.010 0.000 2.442 142 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.219 142 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.219 142 G C 1.269 176.177 174.900 0.014 0.000 1.141 142 G CA 0.844 45.940 45.100 -0.007 0.000 0.763 142 G HN 0.680 nan 8.290 nan 0.000 0.554 143 I N 0.693 121.281 120.570 0.031 0.000 2.252 143 I HA -0.128 4.041 4.170 -0.002 0.000 0.245 143 I C 2.639 178.778 176.117 0.037 0.000 1.102 143 I CA 1.184 62.509 61.300 0.042 0.000 1.385 143 I CB -1.120 36.906 38.000 0.044 0.000 1.064 143 I HN 0.227 nan 8.210 nan 0.000 0.414 144 Q N 0.969 120.788 119.800 0.032 0.000 2.119 144 Q HA -0.137 4.202 4.340 -0.002 0.000 0.201 144 Q C 2.156 178.177 176.000 0.036 0.000 0.972 144 Q CA 2.135 57.958 55.803 0.033 0.000 0.847 144 Q CB -0.361 28.395 28.738 0.030 0.000 0.903 144 Q HN 0.432 nan 8.270 nan 0.000 0.433 145 T N -0.475 114.097 114.554 0.029 0.000 2.746 145 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 145 T C 1.747 176.469 174.700 0.036 0.000 1.039 145 T CA 1.385 63.501 62.100 0.027 0.000 1.142 145 T CB -0.335 68.539 68.868 0.010 0.000 0.866 145 T HN 0.096 nan 8.240 nan 0.000 0.444 146 V N 1.533 121.470 119.914 0.038 0.000 2.343 146 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 146 V C 2.782 178.928 176.094 0.086 0.000 1.051 146 V CA 1.973 64.308 62.300 0.059 0.000 1.036 146 V CB -1.076 30.783 31.823 0.059 0.000 0.654 146 V HN 0.531 nan 8.190 nan 0.000 0.451 147 T N -0.356 114.241 114.554 0.071 0.000 2.708 147 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 147 T C 1.659 176.418 174.700 0.098 0.000 1.037 147 T CA 1.738 63.888 62.100 0.083 0.000 1.146 147 T CB -0.373 68.528 68.868 0.056 0.000 0.865 147 T HN 0.466 nan 8.240 nan 0.000 0.435 148 D N 0.926 121.368 120.400 0.071 0.000 2.097 148 D HA -0.042 4.597 4.640 -0.002 0.000 0.195 148 D C 2.051 178.391 176.300 0.067 0.000 0.989 148 D CA 0.565 54.602 54.000 0.062 0.000 0.827 148 D CB -0.552 40.277 40.800 0.048 0.000 0.966 148 D HN 0.171 nan 8.370 nan 0.000 0.456 149 L N 0.608 121.874 121.223 0.072 0.000 2.012 149 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 149 L C 2.215 179.131 176.870 0.077 0.000 1.073 149 L CA 1.866 56.748 54.840 0.069 0.000 0.748 149 L CB -0.783 41.315 42.059 0.065 0.000 0.891 149 L HN 0.189 nan 8.230 nan 0.000 0.431 150 H N -0.632 118.454 119.070 0.027 0.000 2.353 150 H HA -0.168 4.387 4.556 -0.002 0.000 0.300 150 H C 2.010 177.343 175.328 0.009 0.000 1.090 150 H CA 2.126 58.188 56.048 0.022 0.000 1.327 150 H CB 0.244 30.021 29.762 0.025 0.000 1.383 150 H HN 0.577 nan 8.280 nan 0.000 0.508 151 Q N 0.161 119.957 119.800 -0.007 0.000 2.084 151 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 151 Q C 2.799 178.732 176.000 -0.111 0.000 0.978 151 Q CA 1.143 56.907 55.803 -0.065 0.000 0.844 151 Q CB 0.111 28.855 28.738 0.011 0.000 0.898 151 Q HN 0.475 nan 8.270 nan 0.000 0.426 152 L N 0.373 121.578 121.223 -0.029 0.000 2.046 152 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 152 L C 2.344 179.207 176.870 -0.010 0.000 1.077 152 L CA 0.983 55.852 54.840 0.049 0.000 0.747 152 L CB -0.442 41.687 42.059 0.117 0.000 0.896 152 L HN 0.262 nan 8.230 nan 0.000 0.432 153 L N -0.221 120.963 121.223 -0.065 0.000 2.056 153 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 153 L C 2.700 179.475 176.870 -0.159 0.000 1.078 153 L CA 1.236 56.027 54.840 -0.082 0.000 0.749 153 L CB -0.590 41.419 42.059 -0.082 0.000 0.901 153 L HN 0.289 nan 8.230 nan 0.000 0.433 154 K N 1.124 121.358 120.400 -0.276 0.000 2.063 154 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 154 K C 2.123 178.596 176.600 -0.212 0.000 1.048 154 K CA 2.067 58.193 56.287 -0.268 0.000 0.928 154 K CB -0.031 32.272 32.500 -0.327 0.000 0.713 154 K HN 0.386 nan 8.250 nan 0.000 0.442 155 M N -2.861 116.561 119.600 -0.297 0.000 2.492 155 M HA 0.085 4.564 4.480 -0.002 0.000 0.255 155 M C 0.550 176.591 176.300 -0.431 0.000 1.139 155 M CA 1.027 56.092 55.300 -0.391 0.000 1.096 155 M CB 0.069 32.365 32.600 -0.505 0.000 1.360 155 M HN 0.093 nan 8.290 nan 0.000 0.480 156 H N 0.422 119.466 119.070 -0.043 0.000 3.046 156 H HA 0.569 5.124 4.556 -0.002 0.000 0.262 156 H C 0.207 175.516 175.328 -0.032 0.000 1.044 156 H CA 0.220 56.249 56.048 -0.032 0.000 1.209 156 H CB 1.026 30.773 29.762 -0.026 0.000 1.507 156 H HN 0.483 nan 8.280 nan 0.000 0.507 157 A N 0.667 123.510 122.820 0.039 0.000 3.464 157 A HA 0.271 4.590 4.320 -0.002 0.000 0.243 157 A C -2.195 175.372 177.584 -0.028 0.000 1.100 157 A CA -0.852 51.192 52.037 0.012 0.000 0.957 157 A CB 0.215 19.228 19.000 0.020 0.000 1.340 157 A HN -0.036 nan 8.150 nan 0.000 0.645 158 P HA -0.251 nan 4.420 nan 0.000 0.218 158 P C 1.337 178.610 177.300 -0.045 0.000 1.152 158 P CA 1.572 64.640 63.100 -0.053 0.000 0.857 158 P CB 0.242 31.917 31.700 -0.042 0.000 0.787 159 Q N -1.587 118.191 119.800 -0.037 0.000 2.424 159 Q HA 0.185 4.524 4.340 -0.002 0.000 0.204 159 Q C 0.742 176.701 176.000 -0.068 0.000 0.933 159 Q CA -0.132 55.645 55.803 -0.044 0.000 0.929 159 Q CB 0.012 28.729 28.738 -0.036 0.000 1.037 159 Q HN 0.179 nan 8.270 nan 0.000 0.511 160 A N 1.443 124.227 122.820 -0.060 0.000 2.340 160 A HA 0.364 4.683 4.320 -0.002 0.000 0.268 160 A C -0.352 177.191 177.584 -0.069 0.000 1.100 160 A CA -0.139 51.854 52.037 -0.073 0.000 0.803 160 A CB 0.506 19.488 19.000 -0.031 0.000 1.043 160 A HN 0.036 nan 8.150 nan 0.000 0.488 161 K N 0.753 121.093 120.400 -0.100 0.000 2.316 161 K HA 0.550 4.869 4.320 -0.002 0.000 0.251 161 K C -1.266 175.401 176.600 0.112 0.000 0.934 161 K CA -0.740 55.541 56.287 -0.010 0.000 0.802 161 K CB 2.340 34.789 32.500 -0.086 0.000 1.171 161 K HN 0.394 nan 8.250 nan 0.000 0.426 162 V N 3.527 123.544 119.914 0.172 0.000 2.498 162 V HA 0.206 4.325 4.120 -0.002 0.000 0.279 162 V C -0.233 175.988 176.094 0.211 0.000 1.048 162 V CA -0.549 61.859 62.300 0.181 0.000 0.967 162 V CB 0.950 32.888 31.823 0.191 0.000 0.988 162 V HN 0.594 nan 8.190 nan 0.000 0.473 163 L N 5.467 126.803 121.223 0.187 0.000 2.356 163 L HA 0.680 5.019 4.340 -0.002 0.000 0.264 163 L C 0.603 177.521 176.870 0.080 0.000 1.029 163 L CA -0.471 54.450 54.840 0.135 0.000 0.897 163 L CB 0.663 42.722 42.059 0.001 0.000 1.256 163 L HN 0.756 nan 8.230 nan 0.000 0.444 164 A N 3.787 126.691 122.820 0.140 0.000 2.520 164 A HA 0.646 4.965 4.320 -0.002 0.000 0.245 164 A C 0.187 177.865 177.584 0.156 0.000 1.072 164 A CA 0.574 52.710 52.037 0.165 0.000 0.761 164 A CB 0.335 19.530 19.000 0.326 0.000 1.004 164 A HN 0.868 nan 8.150 nan 0.000 0.499 165 A N 1.693 124.421 122.820 -0.153 0.000 2.564 165 A HA 0.844 5.163 4.320 -0.002 0.000 0.288 165 A C 0.225 177.303 177.584 -0.844 0.000 1.164 165 A CA 0.109 51.946 52.037 -0.333 0.000 0.712 165 A CB 0.690 19.595 19.000 -0.158 0.000 1.303 165 A HN 2.549 nan 8.150 nan 0.000 0.418 166 S N -1.188 114.081 115.700 -0.717 0.000 3.723 166 S HA -0.082 4.387 4.470 -0.002 0.000 0.621 166 S C -0.953 173.153 174.600 -0.822 0.000 0.618 166 S CA 0.585 58.402 58.200 -0.638 0.000 1.427 166 S CB -1.676 61.196 63.200 -0.547 0.000 0.882 166 S HN 1.260 nan 8.310 nan 0.000 0.913 167 F N 3.920 123.815 119.950 -0.092 0.000 2.565 167 F HA 0.628 5.154 4.527 -0.001 0.000 0.313 167 F C 0.979 176.744 175.800 -0.058 0.000 1.091 167 F CA -0.927 57.035 58.000 -0.064 0.000 0.915 167 F CB 1.654 40.621 39.000 -0.056 0.000 1.208 167 F HN 0.183 nan 8.300 nan 0.000 0.453 168 K N 0.150 120.640 120.400 0.150 0.000 2.435 168 K HA 0.199 4.518 4.320 -0.002 0.000 0.199 168 K C 0.035 176.675 176.600 0.066 0.000 1.153 168 K CA 0.421 56.750 56.287 0.071 0.000 0.974 168 K CB 1.323 33.843 32.500 0.034 0.000 0.997 168 K HN 0.652 nan 8.250 nan 0.000 0.547 169 T N 0.138 114.749 114.554 0.094 0.000 2.923 169 T HA 0.324 4.673 4.350 -0.002 0.000 0.311 169 T C -2.509 172.205 174.700 0.024 0.000 1.183 169 T CA -1.745 60.383 62.100 0.047 0.000 1.020 169 T CB 1.852 70.745 68.868 0.041 0.000 1.165 169 T HN -0.288 nan 8.240 nan 0.000 0.482 170 P HA -0.061 nan 4.420 nan 0.000 0.217 170 P C 1.455 178.731 177.300 -0.039 0.000 1.148 170 P CA 0.677 63.744 63.100 -0.054 0.000 0.828 170 P CB 0.195 31.883 31.700 -0.020 0.000 0.783 171 R N 0.309 120.813 120.500 0.006 0.000 2.091 171 R HA -0.169 4.170 4.340 -0.002 0.000 0.238 171 R C 2.193 178.510 176.300 0.028 0.000 1.136 171 R CA 1.793 57.905 56.100 0.019 0.000 0.959 171 R CB -1.133 29.186 30.300 0.032 0.000 0.856 171 R HN 0.234 nan 8.270 nan 0.000 0.437 172 Q N -0.851 118.992 119.800 0.070 0.000 2.084 172 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 172 Q C 2.116 178.185 176.000 0.114 0.000 0.978 172 Q CA 1.720 57.623 55.803 0.167 0.000 0.844 172 Q CB -0.209 28.738 28.738 0.350 0.000 0.898 172 Q HN 0.475 nan 8.270 nan 0.000 0.426 173 A N 0.882 123.586 122.820 -0.193 0.000 1.902 173 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 173 A C 2.058 179.529 177.584 -0.188 0.000 1.181 173 A CA 1.216 52.946 52.037 -0.511 0.000 0.623 173 A CB -0.670 17.890 19.000 -0.734 0.000 0.818 173 A HN 0.363 nan 8.150 nan 0.000 0.443 174 L N 0.254 121.414 121.223 -0.106 0.000 2.012 174 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 174 L C 1.616 178.473 176.870 -0.023 0.000 1.073 174 L CA 2.663 57.474 54.840 -0.049 0.000 0.748 174 L CB -0.745 41.302 42.059 -0.020 0.000 0.891 174 L HN 0.349 nan 8.230 nan 0.000 0.431 175 D N -0.933 119.469 120.400 0.003 0.000 2.178 175 D HA -0.178 4.461 4.640 -0.002 0.000 0.201 175 D C 2.295 178.608 176.300 0.022 0.000 0.980 175 D CA 1.601 55.612 54.000 0.019 0.000 0.842 175 D CB -0.390 40.433 40.800 0.038 0.000 0.948 175 D HN 0.473 nan 8.370 nan 0.000 0.472 176 C N 0.326 119.654 119.300 0.047 0.000 2.440 176 C HA -0.013 4.446 4.460 -0.002 0.000 0.278 176 C C 2.888 177.875 174.990 -0.005 0.000 1.295 176 C CA 0.088 59.142 59.018 0.059 0.000 1.738 176 C CB -0.963 26.877 27.740 0.166 0.000 1.987 176 C HN 0.348 nan 8.230 nan 0.000 0.492 177 L N 0.144 121.353 121.223 -0.024 0.000 2.093 177 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 177 L C 2.424 179.261 176.870 -0.055 0.000 1.085 177 L CA 1.256 56.070 54.840 -0.043 0.000 0.755 177 L CB -0.521 41.513 42.059 -0.043 0.000 0.904 177 L HN 0.364 nan 8.230 nan 0.000 0.435 178 L N -0.389 120.810 121.223 -0.041 0.000 2.201 178 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 178 L C 2.607 179.442 176.870 -0.059 0.000 1.105 178 L CA 0.743 55.559 54.840 -0.039 0.000 0.775 178 L CB -0.533 41.514 42.059 -0.020 0.000 0.913 178 L HN 0.222 nan 8.230 nan 0.000 0.440 179 A N -0.537 122.239 122.820 -0.074 0.000 2.206 179 A HA 0.218 4.537 4.320 -0.002 0.000 0.211 179 A C 1.775 179.175 177.584 -0.307 0.000 1.158 179 A CA 0.923 52.896 52.037 -0.107 0.000 0.761 179 A CB -0.357 18.610 19.000 -0.055 0.000 0.801 179 A HN 0.519 nan 8.150 nan 0.000 0.473 180 G N -2.261 106.349 108.800 -0.316 0.000 2.159 180 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.227 180 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.227 180 G C 0.221 174.814 174.900 -0.511 0.000 0.986 180 G CA -0.197 44.606 45.100 -0.496 0.000 0.651 180 G HN 0.590 nan 8.290 nan 0.000 0.523 181 C N 1.285 120.414 119.300 -0.285 0.000 2.538 181 C HA 0.295 4.754 4.460 -0.002 0.000 0.408 181 C C 1.904 176.911 174.990 0.028 0.000 1.421 181 C CA 0.724 59.710 59.018 -0.053 0.000 1.642 181 C CB 0.390 28.150 27.740 0.033 0.000 2.553 181 C HN 0.616 nan 8.230 nan 0.000 0.604 182 E N 1.086 121.356 120.200 0.116 0.000 2.274 182 E HA -0.020 4.329 4.350 -0.002 0.000 0.194 182 E C 0.922 177.619 176.600 0.161 0.000 0.996 182 E CA 0.801 57.279 56.400 0.130 0.000 0.840 182 E CB 0.060 29.847 29.700 0.144 0.000 0.772 182 E HN 0.849 nan 8.360 nan 0.000 0.491 183 S N -0.925 114.894 115.700 0.198 0.000 2.607 183 S HA 0.693 5.162 4.470 -0.002 0.000 0.273 183 S C -0.823 173.894 174.600 0.195 0.000 1.148 183 S CA -1.045 57.301 58.200 0.245 0.000 0.833 183 S CB 1.755 65.222 63.200 0.443 0.000 1.130 183 S HN 0.087 nan 8.310 nan 0.000 0.470 184 I N 0.465 121.155 120.570 0.199 0.000 2.842 184 I HA 0.594 4.763 4.170 -0.002 0.000 0.297 184 I C -1.681 174.544 176.117 0.180 0.000 1.380 184 I CA -0.034 61.367 61.300 0.169 0.000 1.018 184 I CB 2.311 40.354 38.000 0.072 0.000 1.311 184 I HN 0.880 nan 8.210 nan 0.000 0.439 185 T N 7.208 121.873 114.554 0.185 0.000 2.841 185 T HA 0.660 5.009 4.350 -0.002 0.000 0.285 185 T C -1.169 173.625 174.700 0.156 0.000 0.991 185 T CA -0.423 61.751 62.100 0.124 0.000 0.966 185 T CB 0.671 69.534 68.868 -0.010 0.000 0.962 185 T HN 0.404 nan 8.240 nan 0.000 0.438 186 L N 7.483 128.723 121.223 0.027 0.000 2.334 186 L HA 0.603 4.942 4.340 -0.002 0.000 0.276 186 L C -2.020 174.837 176.870 -0.023 0.000 1.014 186 L CA -2.473 52.366 54.840 -0.002 0.000 0.815 186 L CB 2.091 44.048 42.059 -0.170 0.000 1.268 186 L HN 0.464 nan 8.230 nan 0.000 0.428 187 P HA 0.139 nan 4.420 nan 0.000 0.274 187 P C 0.721 177.988 177.300 -0.055 0.000 1.237 187 P CA -0.473 62.618 63.100 -0.016 0.000 0.793 187 P CB 1.264 32.968 31.700 0.007 0.000 0.977 188 L N 0.685 121.876 121.223 -0.055 0.000 2.079 188 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 188 L C 2.211 179.054 176.870 -0.046 0.000 1.081 188 L CA 2.126 56.928 54.840 -0.062 0.000 0.752 188 L CB -1.124 40.913 42.059 -0.037 0.000 0.896 188 L HN 0.432 nan 8.230 nan 0.000 0.433 189 D N -0.010 120.371 120.400 -0.031 0.000 2.117 189 D HA -0.147 4.492 4.640 -0.002 0.000 0.198 189 D C 2.073 178.354 176.300 -0.032 0.000 0.982 189 D CA 1.129 55.114 54.000 -0.024 0.000 0.828 189 D CB -0.807 39.982 40.800 -0.018 0.000 0.967 189 D HN 0.163 nan 8.370 nan 0.000 0.464 190 V N 1.195 121.088 119.914 -0.034 0.000 2.427 190 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 190 V C 2.819 178.871 176.094 -0.070 0.000 1.051 190 V CA 1.691 63.962 62.300 -0.048 0.000 1.048 190 V CB -0.956 30.844 31.823 -0.038 0.000 0.666 190 V HN 0.397 nan 8.190 nan 0.000 0.456 191 A N -0.792 121.968 122.820 -0.101 0.000 1.902 191 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 191 A C 2.198 179.827 177.584 0.075 0.000 1.181 191 A CA 1.605 53.558 52.037 -0.139 0.000 0.623 191 A CB -0.445 18.315 19.000 -0.400 0.000 0.818 191 A HN 0.508 nan 8.150 nan 0.000 0.443 192 Q N -0.350 119.481 119.800 0.052 0.000 2.119 192 Q HA -0.197 4.142 4.340 -0.002 0.000 0.201 192 Q C 2.144 178.138 176.000 -0.010 0.000 0.972 192 Q CA 1.797 57.650 55.803 0.083 0.000 0.847 192 Q CB -0.443 28.316 28.738 0.034 0.000 0.903 192 Q HN 0.839 nan 8.270 nan 0.000 0.433 193 Q N -0.141 119.621 119.800 -0.064 0.000 2.170 193 Q HA -0.045 4.294 4.340 -0.002 0.000 0.203 193 Q C 1.925 177.764 176.000 -0.267 0.000 0.976 193 Q CA 0.908 56.613 55.803 -0.164 0.000 0.858 193 Q CB -0.126 28.540 28.738 -0.120 0.000 0.907 193 Q HN 0.300 nan 8.270 nan 0.000 0.433 194 M N 0.637 120.180 119.600 -0.094 0.000 2.460 194 M HA -0.057 4.422 4.480 -0.002 0.000 0.263 194 M C 1.300 177.654 176.300 0.091 0.000 1.071 194 M CA 1.128 56.435 55.300 0.011 0.000 1.096 194 M CB 0.296 32.952 32.600 0.093 0.000 1.408 194 M HN 0.306 nan 8.290 nan 0.000 0.463 195 I N -4.120 116.450 120.570 0.001 0.000 4.147 195 I HA 0.329 4.498 4.170 -0.002 0.000 0.329 195 I C 0.186 176.286 176.117 -0.029 0.000 1.424 195 I CA -0.529 60.811 61.300 0.067 0.000 1.127 195 I CB 0.590 38.571 38.000 -0.031 0.000 1.128 195 I HN -0.064 nan 8.210 nan 0.000 0.417 196 S N 1.055 116.561 115.700 -0.324 0.000 2.659 196 S HA 0.653 5.122 4.470 -0.002 0.000 0.312 196 S C -1.434 172.860 174.600 -0.510 0.000 1.114 196 S CA -0.202 57.848 58.200 -0.251 0.000 1.063 196 S CB 0.618 63.719 63.200 -0.164 0.000 0.996 196 S HN 0.286 nan 8.310 nan 0.000 0.478 197 Y N 4.115 124.412 120.300 -0.006 0.000 2.386 197 Y HA 0.392 4.941 4.550 -0.001 0.000 0.334 197 Y C -2.056 173.838 175.900 -0.011 0.000 1.002 197 Y CA -1.901 56.195 58.100 -0.007 0.000 1.068 197 Y CB 1.637 40.092 38.460 -0.009 0.000 1.203 197 Y HN 0.387 nan 8.280 nan 0.000 0.443 198 P HA -0.227 nan 4.420 nan 0.000 0.216 198 P C 1.281 178.617 177.300 0.059 0.000 1.150 198 P CA 2.451 65.589 63.100 0.063 0.000 0.837 198 P CB 0.313 32.038 31.700 0.041 0.000 0.786 199 A N -0.792 122.074 122.820 0.077 0.000 1.933 199 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 199 A C 2.304 179.895 177.584 0.011 0.000 1.175 199 A CA 1.693 53.747 52.037 0.028 0.000 0.628 199 A CB -1.616 17.392 19.000 0.014 0.000 0.814 199 A HN 0.031 nan 8.150 nan 0.000 0.444 200 V N 0.631 120.576 119.914 0.053 0.000 2.307 200 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 200 V C 2.118 178.232 176.094 0.033 0.000 1.045 200 V CA 2.197 64.519 62.300 0.037 0.000 1.024 200 V CB -0.804 31.070 31.823 0.086 0.000 0.651 200 V HN 0.486 nan 8.190 nan 0.000 0.449 201 D N 0.616 121.045 120.400 0.048 0.000 2.144 201 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 201 D C 2.198 178.499 176.300 0.001 0.000 0.984 201 D CA 1.631 55.648 54.000 0.028 0.000 0.834 201 D CB -0.305 40.511 40.800 0.028 0.000 0.955 201 D HN 0.451 nan 8.370 nan 0.000 0.465 202 A N 0.962 123.774 122.820 -0.013 0.000 1.930 202 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 202 A C 2.311 179.837 177.584 -0.098 0.000 1.175 202 A CA 1.983 53.995 52.037 -0.042 0.000 0.627 202 A CB -0.589 18.388 19.000 -0.039 0.000 0.815 202 A HN 0.233 nan 8.150 nan 0.000 0.443 203 A N -0.482 122.263 122.820 -0.125 0.000 1.873 203 A HA 0.009 4.328 4.320 -0.002 0.000 0.215 203 A C 2.208 179.616 177.584 -0.293 0.000 1.186 203 A CA 1.747 53.613 52.037 -0.284 0.000 0.616 203 A CB -0.944 17.923 19.000 -0.223 0.000 0.823 203 A HN 0.387 nan 8.150 nan 0.000 0.442 204 V N -0.032 119.863 119.914 -0.033 0.000 2.343 204 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 204 V C 3.037 179.177 176.094 0.076 0.000 1.051 204 V CA 1.919 64.290 62.300 0.120 0.000 1.036 204 V CB -1.268 30.611 31.823 0.093 0.000 0.654 204 V HN 0.614 nan 8.190 nan 0.000 0.451 205 A N 0.181 123.007 122.820 0.009 0.000 1.902 205 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 205 A C 2.233 179.823 177.584 0.010 0.000 1.181 205 A CA 2.265 54.312 52.037 0.015 0.000 0.623 205 A CB -0.481 18.517 19.000 -0.002 0.000 0.818 205 A HN 0.472 nan 8.150 nan 0.000 0.443 206 K N -0.320 120.037 120.400 -0.071 0.000 2.057 206 K HA -0.049 4.270 4.320 -0.002 0.000 0.207 206 K C 1.548 178.154 176.600 0.010 0.000 1.049 206 K CA 1.671 57.903 56.287 -0.092 0.000 0.931 206 K CB -0.745 31.618 32.500 -0.228 0.000 0.714 206 K HN 0.489 nan 8.250 nan 0.000 0.440 207 F N 1.096 121.073 119.950 0.045 0.000 2.126 207 F HA -0.197 4.329 4.527 -0.003 0.000 0.299 207 F C 2.161 178.028 175.800 0.112 0.000 1.096 207 F CA 1.344 59.386 58.000 0.069 0.000 1.255 207 F CB -0.072 38.938 39.000 0.017 0.000 0.997 207 F HN 0.195 nan 8.300 nan 0.000 0.479 208 E N -0.048 120.309 120.200 0.261 0.000 2.077 208 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 208 E C 2.102 178.836 176.600 0.223 0.000 0.989 208 E CA 1.217 57.737 56.400 0.201 0.000 0.800 208 E CB -0.237 29.533 29.700 0.116 0.000 0.746 208 E HN 0.549 nan 8.360 nan 0.000 0.452 209 Q N 0.547 120.442 119.800 0.158 0.000 2.050 209 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 209 Q C 1.759 177.838 176.000 0.133 0.000 0.980 209 Q CA 1.342 57.216 55.803 0.118 0.000 0.840 209 Q CB 0.044 28.821 28.738 0.064 0.000 0.898 209 Q HN 0.239 nan 8.270 nan 0.000 0.424 210 D N -0.269 120.231 120.400 0.167 0.000 2.144 210 D HA -0.175 4.464 4.640 -0.002 0.000 0.200 210 D C 1.345 177.742 176.300 0.161 0.000 0.978 210 D CA 0.664 54.749 54.000 0.142 0.000 0.833 210 D CB -0.341 40.569 40.800 0.184 0.000 0.961 210 D HN 0.392 nan 8.370 nan 0.000 0.470 211 W N 1.701 123.056 121.300 0.092 0.000 2.358 211 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 211 W C 2.215 178.805 176.519 0.120 0.000 1.208 211 W CA 1.338 58.776 57.345 0.154 0.000 1.274 211 W CB -0.054 29.531 29.460 0.207 0.000 1.138 211 W HN 0.065 nan 8.180 nan 0.000 0.515 212 Q N -0.063 119.909 119.800 0.286 0.000 2.119 212 Q HA -0.077 4.262 4.340 -0.002 0.000 0.201 212 Q C 2.347 178.357 176.000 0.017 0.000 0.972 212 Q CA 2.276 58.175 55.803 0.161 0.000 0.847 212 Q CB -0.838 27.992 28.738 0.154 0.000 0.903 212 Q HN 0.152 nan 8.270 nan 0.000 0.433 213 G N -0.383 108.407 108.800 -0.017 0.000 2.470 213 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.220 213 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.220 213 G C 1.217 176.002 174.900 -0.191 0.000 1.121 213 G CA 0.725 45.779 45.100 -0.076 0.000 0.766 213 G HN 0.474 nan 8.290 nan 0.000 0.553 214 A N -0.686 121.911 122.820 -0.372 0.000 2.085 214 A HA 0.573 4.892 4.320 -0.002 0.000 0.208 214 A C 1.480 178.554 177.584 -0.850 0.000 1.191 214 A CA 0.142 51.761 52.037 -0.698 0.000 0.799 214 A CB 0.211 18.578 19.000 -1.056 0.000 0.877 214 A HN 0.288 nan 8.150 nan 0.000 0.473 215 F N -1.207 118.590 119.950 -0.254 0.000 2.746 215 F HA 0.369 4.895 4.527 -0.002 0.000 0.320 215 F C 1.658 177.393 175.800 -0.109 0.000 1.097 215 F CA 0.329 58.181 58.000 -0.247 0.000 1.195 215 F CB 0.851 39.569 39.000 -0.471 0.000 1.056 215 F HN 0.288 nan 8.300 nan 0.000 0.562 216 G N 2.244 111.077 108.800 0.054 0.000 2.168 216 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.257 216 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.257 216 G C 0.129 175.095 174.900 0.110 0.000 0.997 216 G CA 0.620 45.760 45.100 0.066 0.000 0.708 216 G HN 0.560 nan 8.290 nan 0.000 0.520 217 R N -3.131 117.476 120.500 0.179 0.000 2.716 217 R HA 0.689 5.028 4.340 -0.002 0.000 0.271 217 R C 0.526 177.051 176.300 0.374 0.000 1.028 217 R CA -0.189 56.042 56.100 0.219 0.000 0.883 217 R CB 0.228 30.648 30.300 0.199 0.000 1.250 217 R HN 0.386 nan 8.270 nan 0.000 0.465 218 T N -2.604 112.127 114.554 0.295 0.000 3.054 218 T HA 0.138 4.487 4.350 -0.002 0.000 0.255 218 T C 0.460 175.244 174.700 0.140 0.000 1.035 218 T CA 0.114 62.386 62.100 0.285 0.000 0.941 218 T CB -0.073 68.882 68.868 0.145 0.000 1.026 218 T HN 0.584 nan 8.240 nan 0.000 0.533 219 S N 0.876 116.689 115.700 0.189 0.000 2.617 219 S HA 0.667 5.136 4.470 -0.002 0.000 0.283 219 S C 0.220 174.921 174.600 0.167 0.000 1.189 219 S CA -1.024 57.221 58.200 0.075 0.000 1.036 219 S CB 1.158 64.400 63.200 0.070 0.000 1.014 219 S HN 0.412 nan 8.310 nan 0.000 0.522 220 I N 0.000 120.561 120.570 -0.015 0.000 2.984 220 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 220 I CA 0.000 61.325 61.300 0.042 0.000 1.566 220 I CB 0.000 37.933 38.000 -0.112 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494