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 1yla_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMANIAVQR IKREFKEVLK SEETSKNQIK VDLVDENFTE LRGEIAGPPD DATA SEQUENCE TPYEGGRYQL EIKIPETYPF NPPKVRFITK IWHPNISSVT GAICLDILKD DATA SEQUENCE QWAAAMTLRT VLLSLQALLA AAEPDDPQDA VVANQYKQNP EMFKQTARLW DATA SEQUENCE AHVYAGAPVS SPEYTKKIEN LCAMGFDRNA VIVALSSKSW DVETATELLL DATA SEQUENCE S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 0 S N 1.275 116.984 115.700 0.015 0.000 2.841 0 S HA 0.858 5.322 4.470 -0.010 0.000 0.318 0 S C 0.488 175.108 174.600 0.034 0.000 1.127 0 S CA -0.978 57.239 58.200 0.028 0.000 0.883 0 S CB 1.474 64.700 63.200 0.044 0.000 1.271 0 S HN 0.410 nan 8.310 nan 0.000 0.567 1 M N 1.172 120.799 119.600 0.046 0.000 2.159 1 M HA 0.542 5.016 4.480 -0.010 0.000 0.293 1 M C 0.744 177.069 176.300 0.041 0.000 1.186 1 M CA -0.538 54.788 55.300 0.043 0.000 1.073 1 M CB 0.455 33.083 32.600 0.047 0.000 1.419 1 M HN 0.912 nan 8.290 nan 0.000 0.490 2 A N 0.824 123.671 122.820 0.044 0.000 2.386 2 A HA 0.069 4.383 4.320 -0.010 0.000 0.246 2 A C 0.770 178.375 177.584 0.035 0.000 1.089 2 A CA -0.090 51.973 52.037 0.043 0.000 0.790 2 A CB -0.104 18.930 19.000 0.056 0.000 1.042 2 A HN 0.971 nan 8.150 nan 0.000 0.497 3 N N 0.390 119.109 118.700 0.031 0.000 2.061 3 N HA -0.209 4.524 4.740 -0.010 0.000 0.193 3 N C 1.454 176.972 175.510 0.012 0.000 1.030 3 N CA 2.345 55.407 53.050 0.021 0.000 0.856 3 N CB -0.352 38.149 38.487 0.022 0.000 1.023 3 N HN 0.679 nan 8.380 nan 0.000 0.424 4 I N -0.382 120.201 120.570 0.022 0.000 2.264 4 I HA -0.235 3.929 4.170 -0.010 0.000 0.248 4 I C 1.926 178.035 176.117 -0.014 0.000 1.111 4 I CA 1.402 62.703 61.300 0.002 0.000 1.382 4 I CB -0.220 37.790 38.000 0.017 0.000 1.060 4 I HN 0.314 nan 8.210 nan 0.000 0.418 5 A N -0.156 122.674 122.820 0.017 0.000 1.897 5 A HA -0.106 4.208 4.320 -0.010 0.000 0.215 5 A C 2.223 179.817 177.584 0.016 0.000 1.181 5 A CA 1.670 53.745 52.037 0.063 0.000 0.620 5 A CB -0.900 18.149 19.000 0.082 0.000 0.821 5 A HN 0.330 nan 8.150 nan 0.000 0.443 6 V N 0.240 120.137 119.914 -0.028 0.000 2.343 6 V HA -0.263 3.851 4.120 -0.010 0.000 0.247 6 V C 2.605 178.582 176.094 -0.195 0.000 1.051 6 V CA 1.886 64.112 62.300 -0.122 0.000 1.036 6 V CB -1.009 30.785 31.823 -0.048 0.000 0.654 6 V HN 0.524 nan 8.190 nan 0.000 0.451 7 Q N -0.031 119.710 119.800 -0.097 0.000 2.124 7 Q HA -0.152 4.182 4.340 -0.010 0.000 0.202 7 Q C 2.465 178.421 176.000 -0.074 0.000 0.977 7 Q CA 1.272 57.025 55.803 -0.084 0.000 0.850 7 Q CB -0.437 28.277 28.738 -0.040 0.000 0.901 7 Q HN 0.528 nan 8.270 nan 0.000 0.429 8 R N 0.485 120.967 120.500 -0.030 0.000 2.062 8 R HA -0.031 4.302 4.340 -0.010 0.000 0.231 8 R C 2.346 178.665 176.300 0.032 0.000 1.136 8 R CA 0.745 56.867 56.100 0.038 0.000 0.948 8 R CB -0.729 29.642 30.300 0.119 0.000 0.845 8 R HN 0.260 nan 8.270 nan 0.000 0.430 9 I N 1.605 122.147 120.570 -0.046 0.000 2.194 9 I HA -0.282 3.882 4.170 -0.010 0.000 0.246 9 I C 2.169 178.121 176.117 -0.274 0.000 1.093 9 I CA 1.437 62.626 61.300 -0.184 0.000 1.355 9 I CB -0.853 36.934 38.000 -0.354 0.000 1.046 9 I HN 0.187 nan 8.210 nan 0.000 0.413 10 K N 0.017 120.143 120.400 -0.458 0.000 2.026 10 K HA -0.194 4.120 4.320 -0.010 0.000 0.208 10 K C 2.288 178.855 176.600 -0.055 0.000 1.048 10 K CA 1.167 57.232 56.287 -0.370 0.000 0.929 10 K CB -0.203 32.098 32.500 -0.332 0.000 0.713 10 K HN 0.215 nan 8.250 nan 0.000 0.439 11 R N 1.567 122.041 120.500 -0.042 0.000 2.092 11 R HA -0.143 4.190 4.340 -0.010 0.000 0.231 11 R C 1.615 177.942 176.300 0.044 0.000 1.119 11 R CA 1.578 57.685 56.100 0.011 0.000 0.970 11 R CB 0.055 30.356 30.300 0.002 0.000 0.864 11 R HN 0.279 nan 8.270 nan 0.000 0.440 12 E N -0.667 119.570 120.200 0.062 0.000 2.158 12 E HA -0.160 4.184 4.350 -0.010 0.000 0.191 12 E C 1.644 178.300 176.600 0.094 0.000 0.982 12 E CA 0.848 57.298 56.400 0.083 0.000 0.823 12 E CB -0.138 29.639 29.700 0.127 0.000 0.766 12 E HN 0.291 nan 8.360 nan 0.000 0.468 13 F N 2.356 122.294 119.950 -0.018 0.000 2.234 13 F HA -0.145 4.373 4.527 -0.016 0.000 0.299 13 F C 2.241 178.054 175.800 0.022 0.000 1.087 13 F CA 1.279 59.288 58.000 0.015 0.000 1.340 13 F CB 0.176 39.205 39.000 0.048 0.000 1.031 13 F HN -0.207 nan 8.300 nan 0.000 0.500 14 K N 0.818 121.298 120.400 0.133 0.000 2.001 14 K HA -0.249 4.065 4.320 -0.010 0.000 0.208 14 K C 2.144 178.729 176.600 -0.025 0.000 1.048 14 K CA 1.788 58.111 56.287 0.060 0.000 0.932 14 K CB -0.606 31.943 32.500 0.082 0.000 0.715 14 K HN 0.429 nan 8.250 nan 0.000 0.437 15 E N 0.431 120.625 120.200 -0.010 0.000 2.086 15 E HA -0.204 4.140 4.350 -0.010 0.000 0.200 15 E C 1.969 178.537 176.600 -0.054 0.000 1.012 15 E CA 1.905 58.293 56.400 -0.020 0.000 0.812 15 E CB -0.008 29.691 29.700 -0.001 0.000 0.743 15 E HN 0.176 nan 8.360 nan 0.000 0.453 16 V N 1.460 121.320 119.914 -0.091 0.000 2.287 16 V HA -0.302 3.812 4.120 -0.010 0.000 0.248 16 V C 2.513 178.518 176.094 -0.149 0.000 1.053 16 V CA 1.921 64.146 62.300 -0.125 0.000 1.027 16 V CB -0.545 31.167 31.823 -0.185 0.000 0.646 16 V HN 0.357 nan 8.190 nan 0.000 0.447 17 L N -0.504 120.590 121.223 -0.215 0.000 2.083 17 L HA -0.173 4.161 4.340 -0.010 0.000 0.209 17 L C 2.076 178.895 176.870 -0.085 0.000 1.083 17 L CA 1.617 56.353 54.840 -0.173 0.000 0.752 17 L CB -0.635 41.307 42.059 -0.195 0.000 0.899 17 L HN 0.302 nan 8.230 nan 0.000 0.433 18 K N 0.269 120.632 120.400 -0.062 0.000 2.446 18 K HA 0.099 4.413 4.320 -0.010 0.000 0.203 18 K C 0.708 177.292 176.600 -0.026 0.000 1.027 18 K CA -0.128 56.139 56.287 -0.032 0.000 1.166 18 K CB 0.271 32.761 32.500 -0.017 0.000 0.869 18 K HN 0.302 nan 8.250 nan 0.000 0.504 19 S N 0.091 115.771 115.700 -0.034 0.000 2.601 19 S HA 0.153 4.617 4.470 -0.010 0.000 0.271 19 S C 0.950 175.540 174.600 -0.016 0.000 1.305 19 S CA -0.697 57.490 58.200 -0.023 0.000 1.022 19 S CB 1.662 64.847 63.200 -0.026 0.000 0.940 19 S HN 0.142 nan 8.310 nan 0.000 0.525 20 E N 0.898 121.093 120.200 -0.008 0.000 2.204 20 E HA -0.146 4.198 4.350 -0.010 0.000 0.194 20 E C 1.510 178.109 176.600 -0.001 0.000 0.989 20 E CA 1.209 57.607 56.400 -0.003 0.000 0.824 20 E CB -0.076 29.625 29.700 0.001 0.000 0.756 20 E HN 0.769 nan 8.360 nan 0.000 0.477 21 E N -0.188 120.011 120.200 -0.002 0.000 2.106 21 E HA -0.099 4.245 4.350 -0.010 0.000 0.192 21 E C 1.937 178.536 176.600 -0.002 0.000 0.984 21 E CA 1.267 57.668 56.400 0.003 0.000 0.806 21 E CB -0.049 29.654 29.700 0.005 0.000 0.750 21 E HN 0.058 nan 8.360 nan 0.000 0.458 22 T N -0.109 114.436 114.554 -0.015 0.000 2.942 22 T HA -0.106 4.238 4.350 -0.010 0.000 0.265 22 T C 1.973 176.664 174.700 -0.015 0.000 1.062 22 T CA 1.194 63.280 62.100 -0.023 0.000 1.139 22 T CB -0.214 68.625 68.868 -0.048 0.000 0.883 22 T HN 0.290 nan 8.240 nan 0.000 0.468 23 S N 1.504 117.198 115.700 -0.011 0.000 2.453 23 S HA 0.034 4.497 4.470 -0.010 0.000 0.231 23 S C 1.618 176.218 174.600 0.001 0.000 1.005 23 S CA 0.580 58.777 58.200 -0.006 0.000 0.949 23 S CB -0.274 62.924 63.200 -0.004 0.000 0.774 23 S HN 0.423 nan 8.310 nan 0.000 0.510 24 K N 1.291 121.694 120.400 0.005 0.000 2.387 24 K HA 0.272 4.585 4.320 -0.010 0.000 0.198 24 K C -0.303 176.307 176.600 0.016 0.000 1.022 24 K CA 0.027 56.322 56.287 0.012 0.000 1.128 24 K CB -0.258 32.251 32.500 0.015 0.000 0.853 24 K HN 0.491 nan 8.250 nan 0.000 0.523 25 N N 0.979 119.685 118.700 0.011 0.000 2.780 25 N HA -0.196 4.538 4.740 -0.010 0.000 0.248 25 N C 0.414 175.939 175.510 0.026 0.000 1.102 25 N CA -0.048 53.011 53.050 0.015 0.000 0.697 25 N CB -0.463 38.035 38.487 0.019 0.000 1.028 25 N HN 0.192 nan 8.380 nan 0.000 0.554 26 Q N -0.031 119.783 119.800 0.025 0.000 2.349 26 Q HA 0.300 4.634 4.340 -0.010 0.000 0.209 26 Q C 1.160 177.179 176.000 0.032 0.000 0.920 26 Q CA 0.961 56.787 55.803 0.038 0.000 0.901 26 Q CB 0.661 29.422 28.738 0.038 0.000 1.021 26 Q HN 0.763 nan 8.270 nan 0.000 0.519 27 I N -2.460 118.117 120.570 0.012 0.000 3.195 27 I HA 0.669 4.833 4.170 -0.010 0.000 0.313 27 I C -1.387 174.715 176.117 -0.024 0.000 1.237 27 I CA -1.248 60.051 61.300 -0.002 0.000 0.963 27 I CB 2.697 40.694 38.000 -0.005 0.000 1.278 27 I HN -0.094 nan 8.210 nan 0.000 0.460 28 K N 1.991 122.368 120.400 -0.038 0.000 2.774 28 K HA 0.656 4.970 4.320 -0.010 0.000 0.283 28 K C -2.526 174.035 176.600 -0.064 0.000 1.050 28 K CA -0.842 55.406 56.287 -0.065 0.000 0.872 28 K CB 2.159 34.631 32.500 -0.047 0.000 1.434 28 K HN 0.696 nan 8.250 nan 0.000 0.372 29 V N 1.205 121.056 119.914 -0.104 0.000 2.971 29 V HA 0.588 4.702 4.120 -0.010 0.000 0.309 29 V C -1.848 174.263 176.094 0.029 0.000 1.130 29 V CA -0.205 62.072 62.300 -0.037 0.000 0.964 29 V CB 2.364 34.171 31.823 -0.026 0.000 1.029 29 V HN 0.993 nan 8.190 nan 0.000 0.427 30 D N 3.003 123.521 120.400 0.198 0.000 2.533 30 D HA 0.616 5.250 4.640 -0.010 0.000 0.247 30 D C -1.045 175.459 176.300 0.340 0.000 1.056 30 D CA -0.488 53.702 54.000 0.317 0.000 1.054 30 D CB 1.936 42.818 40.800 0.138 0.000 1.400 30 D HN 0.534 nan 8.370 nan 0.000 0.533 31 L N 1.119 122.438 121.223 0.161 0.000 2.307 31 L HA 0.381 4.715 4.340 -0.010 0.000 0.282 31 L C 0.311 177.139 176.870 -0.068 0.000 1.051 31 L CA -0.511 54.286 54.840 -0.073 0.000 0.804 31 L CB 1.739 43.592 42.059 -0.344 0.000 1.197 31 L HN 0.324 nan 8.230 nan 0.000 0.431 32 V N -0.057 119.807 119.914 -0.083 0.000 3.455 32 V HA 0.142 4.255 4.120 -0.010 0.000 0.250 32 V C 0.179 176.210 176.094 -0.105 0.000 1.230 32 V CA 0.492 62.750 62.300 -0.071 0.000 1.105 32 V CB 0.500 32.297 31.823 -0.043 0.000 0.850 32 V HN 0.732 nan 8.190 nan 0.000 0.461 33 D N -0.543 119.767 120.400 -0.150 0.000 2.419 33 D HA 0.270 4.903 4.640 -0.010 0.000 0.234 33 D C 0.494 176.625 176.300 -0.283 0.000 1.014 33 D CA -0.277 53.623 54.000 -0.168 0.000 0.919 33 D CB 3.028 43.752 40.800 -0.127 0.000 1.366 33 D HN -0.044 nan 8.370 nan 0.000 0.490 34 E N 0.554 120.605 120.200 -0.249 0.000 2.047 34 E HA -0.168 4.176 4.350 -0.010 0.000 0.191 34 E C 1.153 177.494 176.600 -0.431 0.000 0.987 34 E CA 1.298 57.506 56.400 -0.320 0.000 0.799 34 E CB 0.028 29.612 29.700 -0.193 0.000 0.752 34 E HN 0.496 nan 8.360 nan 0.000 0.449 35 N N -0.696 117.853 118.700 -0.252 0.000 2.434 35 N HA -0.013 4.721 4.740 -0.010 0.000 0.196 35 N C -0.411 175.111 175.510 0.019 0.000 1.183 35 N CA 0.216 53.196 53.050 -0.117 0.000 0.849 35 N CB -0.068 38.404 38.487 -0.024 0.000 0.992 35 N HN 0.057 nan 8.380 nan 0.000 0.460 36 F N -1.918 117.961 119.950 -0.118 0.000 2.699 36 F HA -0.302 4.218 4.527 -0.012 0.000 0.343 36 F C 1.726 177.452 175.800 -0.125 0.000 0.633 36 F CA 0.998 58.914 58.000 -0.139 0.000 1.365 36 F CB -2.482 36.433 39.000 -0.141 0.000 1.795 36 F HN 0.362 nan 8.300 nan 0.000 0.304 37 T N -2.809 111.756 114.554 0.018 0.000 2.995 37 T HA -0.019 4.325 4.350 -0.010 0.000 0.269 37 T C 0.584 175.259 174.700 -0.041 0.000 1.091 37 T CA 1.490 63.580 62.100 -0.017 0.000 1.128 37 T CB 0.407 69.260 68.868 -0.024 0.000 0.891 37 T HN 0.518 nan 8.240 nan 0.000 0.492 38 E N 0.010 120.184 120.200 -0.044 0.000 2.292 38 E HA 0.535 4.879 4.350 -0.010 0.000 0.272 38 E C -1.405 175.177 176.600 -0.031 0.000 0.881 38 E CA -0.945 55.429 56.400 -0.044 0.000 0.754 38 E CB 1.299 30.971 29.700 -0.046 0.000 1.201 38 E HN 0.052 nan 8.360 nan 0.000 0.425 39 L N 2.381 123.598 121.223 -0.011 0.000 2.230 39 L HA 0.647 4.980 4.340 -0.010 0.000 0.255 39 L C -0.429 176.451 176.870 0.016 0.000 1.039 39 L CA -0.911 53.949 54.840 0.034 0.000 0.846 39 L CB 1.726 43.835 42.059 0.084 0.000 1.419 39 L HN 0.653 nan 8.230 nan 0.000 0.435 40 R N -0.383 120.141 120.500 0.040 0.000 2.510 40 R HA 0.621 4.955 4.340 -0.010 0.000 0.294 40 R C -0.604 175.699 176.300 0.007 0.000 1.056 40 R CA -0.307 55.798 56.100 0.008 0.000 0.918 40 R CB 1.686 31.991 30.300 0.007 0.000 1.187 40 R HN 0.830 nan 8.270 nan 0.000 0.437 41 G N 1.547 110.329 108.800 -0.031 0.000 2.521 41 G HA2 0.441 4.395 3.960 -0.010 0.000 0.323 41 G HA3 0.441 4.395 3.960 -0.010 0.000 0.323 41 G C -1.238 173.629 174.900 -0.056 0.000 1.211 41 G CA -0.373 44.701 45.100 -0.043 0.000 0.979 41 G HN 0.570 nan 8.290 nan 0.000 0.490 42 E N -0.692 119.480 120.200 -0.046 0.000 2.349 42 E HA 0.323 4.667 4.350 -0.010 0.000 0.290 42 E C -0.845 175.754 176.600 -0.002 0.000 0.901 42 E CA -0.595 55.789 56.400 -0.027 0.000 0.800 42 E CB 1.394 31.086 29.700 -0.013 0.000 1.303 42 E HN 0.625 nan 8.360 nan 0.000 0.397 43 I N 0.539 121.128 120.570 0.032 0.000 2.648 43 I HA 0.888 5.052 4.170 -0.010 0.000 0.304 43 I C -0.193 176.021 176.117 0.161 0.000 1.009 43 I CA -1.082 60.262 61.300 0.074 0.000 1.114 43 I CB 1.914 39.946 38.000 0.053 0.000 1.293 43 I HN 0.483 nan 8.210 nan 0.000 0.449 44 A N 3.256 126.162 122.820 0.145 0.000 2.310 44 A HA 0.666 4.980 4.320 -0.010 0.000 0.299 44 A C 0.514 178.254 177.584 0.260 0.000 1.147 44 A CA -0.229 51.914 52.037 0.177 0.000 0.818 44 A CB 0.529 19.599 19.000 0.116 0.000 1.096 44 A HN 1.071 nan 8.150 nan 0.000 0.495 45 G N 2.275 111.285 108.800 0.350 0.000 2.340 45 G HA2 0.440 4.394 3.960 -0.010 0.000 0.245 45 G HA3 0.440 4.394 3.960 -0.010 0.000 0.245 45 G C -2.614 172.458 174.900 0.287 0.000 1.294 45 G CA -0.573 44.786 45.100 0.431 0.000 0.896 45 G HN 0.513 nan 8.290 nan 0.000 0.522 46 P HA 0.164 nan 4.420 nan 0.000 0.272 46 P C -2.132 175.275 177.300 0.178 0.000 1.223 46 P CA -1.050 62.169 63.100 0.198 0.000 0.784 46 P CB 0.633 32.452 31.700 0.198 0.000 0.923 47 P HA 0.024 nan 4.420 nan 0.000 0.274 47 P C -0.549 176.808 177.300 0.095 0.000 1.237 47 P CA 0.235 63.398 63.100 0.104 0.000 0.793 47 P CB 0.270 32.019 31.700 0.081 0.000 0.977 48 D N -1.690 118.755 120.400 0.075 0.000 2.699 48 D HA -0.109 4.525 4.640 -0.010 0.000 0.239 48 D C -0.388 175.951 176.300 0.067 0.000 1.136 48 D CA 1.263 55.299 54.000 0.060 0.000 0.668 48 D CB -1.945 38.889 40.800 0.056 0.000 1.060 48 D HN 0.382 nan 8.370 nan 0.000 0.429 49 T N -1.349 113.244 114.554 0.064 0.000 2.843 49 T HA 0.389 4.733 4.350 -0.010 0.000 0.302 49 T C -2.026 172.636 174.700 -0.063 0.000 1.232 49 T CA -1.047 61.074 62.100 0.035 0.000 1.009 49 T CB 2.506 71.462 68.868 0.146 0.000 1.254 49 T HN -0.371 nan 8.240 nan 0.000 0.504 50 P HA 0.039 nan 4.420 nan 0.000 0.223 50 P C 0.328 177.498 177.300 -0.216 0.000 1.151 50 P CA 0.984 63.884 63.100 -0.333 0.000 0.787 50 P CB -0.051 31.309 31.700 -0.566 0.000 0.788 51 Y N -1.021 119.415 120.300 0.226 0.000 2.461 51 Y HA 0.166 4.710 4.550 -0.010 0.000 0.277 51 Y C 1.015 177.090 175.900 0.292 0.000 1.182 51 Y CA -0.575 57.715 58.100 0.317 0.000 1.276 51 Y CB -0.383 38.251 38.460 0.289 0.000 1.087 51 Y HN -0.039 nan 8.280 nan 0.000 0.519 52 E N 0.985 121.344 120.200 0.266 0.000 2.299 52 E HA 0.268 4.612 4.350 -0.010 0.000 0.272 52 E C 0.932 177.640 176.600 0.180 0.000 1.043 52 E CA 0.826 57.350 56.400 0.206 0.000 0.895 52 E CB 0.264 30.042 29.700 0.131 0.000 1.011 52 E HN 0.610 nan 8.360 nan 0.000 0.432 53 G N 2.909 111.809 108.800 0.166 0.000 2.218 53 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.216 53 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.216 53 G C 0.330 175.292 174.900 0.102 0.000 0.994 53 G CA -0.277 44.895 45.100 0.120 0.000 0.637 53 G HN 0.828 nan 8.290 nan 0.000 0.505 54 G N -0.175 108.712 108.800 0.145 0.000 2.410 54 G HA2 0.656 4.610 3.960 -0.010 0.000 0.330 54 G HA3 0.656 4.610 3.960 -0.010 0.000 0.330 54 G C -0.300 174.517 174.900 -0.137 0.000 1.142 54 G CA -0.761 44.324 45.100 -0.026 0.000 0.902 54 G HN 0.404 nan 8.290 nan 0.000 0.491 55 R N 0.307 120.603 120.500 -0.341 0.000 2.494 55 R HA 0.351 4.684 4.340 -0.010 0.000 0.305 55 R C -1.602 174.436 176.300 -0.437 0.000 0.959 55 R CA -0.621 55.348 56.100 -0.218 0.000 0.864 55 R CB 2.022 32.264 30.300 -0.095 0.000 1.159 55 R HN 0.551 nan 8.270 nan 0.000 0.446 56 Y N 1.458 121.801 120.300 0.072 0.000 2.328 56 Y HA 0.227 4.790 4.550 0.021 0.000 0.336 56 Y C 0.317 176.171 175.900 -0.076 0.000 0.960 56 Y CA -0.718 57.414 58.100 0.054 0.000 1.134 56 Y CB 1.810 40.357 38.460 0.145 0.000 1.166 56 Y HN 0.322 nan 8.280 nan 0.000 0.464 57 Q N 3.505 123.330 119.800 0.042 0.000 2.259 57 Q HA 0.635 4.969 4.340 -0.010 0.000 0.249 57 Q C -1.130 174.789 176.000 -0.136 0.000 0.914 57 Q CA -0.523 55.257 55.803 -0.038 0.000 0.904 57 Q CB 1.472 30.204 28.738 -0.010 0.000 1.213 57 Q HN 0.598 nan 8.270 nan 0.000 0.428 58 L N 1.066 122.190 121.223 -0.166 0.000 2.370 58 L HA 0.447 4.781 4.340 -0.010 0.000 0.266 58 L C -0.422 176.382 176.870 -0.109 0.000 1.002 58 L CA -0.684 54.022 54.840 -0.224 0.000 0.818 58 L CB 2.106 43.972 42.059 -0.321 0.000 1.325 58 L HN 0.581 nan 8.230 nan 0.000 0.418 59 E N 3.241 123.392 120.200 -0.082 0.000 2.081 59 E HA 0.441 4.784 4.350 -0.010 0.000 0.276 59 E C -1.312 175.257 176.600 -0.052 0.000 0.950 59 E CA -0.472 55.900 56.400 -0.046 0.000 0.776 59 E CB 0.907 30.593 29.700 -0.023 0.000 1.094 59 E HN 0.456 nan 8.360 nan 0.000 0.402 60 I N 4.919 125.459 120.570 -0.051 0.000 2.355 60 I HA 0.278 4.442 4.170 -0.010 0.000 0.288 60 I C -0.236 175.841 176.117 -0.067 0.000 0.999 60 I CA -0.637 60.626 61.300 -0.061 0.000 1.163 60 I CB 1.372 39.340 38.000 -0.054 0.000 1.316 60 I HN 0.249 nan 8.210 nan 0.000 0.454 61 K N 6.875 127.227 120.400 -0.081 0.000 2.425 61 K HA 0.502 4.816 4.320 -0.010 0.000 0.259 61 K C -0.835 175.689 176.600 -0.126 0.000 0.978 61 K CA -0.761 55.476 56.287 -0.084 0.000 0.883 61 K CB 1.726 34.190 32.500 -0.061 0.000 1.110 61 K HN 0.382 nan 8.250 nan 0.000 0.436 62 I N 5.490 125.966 120.570 -0.156 0.000 2.441 62 I HA 0.185 4.349 4.170 -0.010 0.000 0.287 62 I C -1.680 174.360 176.117 -0.129 0.000 1.049 62 I CA -2.780 58.374 61.300 -0.243 0.000 1.381 62 I CB 0.014 37.812 38.000 -0.337 0.000 1.409 62 I HN 0.442 nan 8.210 nan 0.000 0.523 63 P HA 0.257 nan 4.420 nan 0.000 0.282 63 P C 0.268 177.592 177.300 0.040 0.000 1.259 63 P CA -0.450 62.644 63.100 -0.011 0.000 0.826 63 P CB 1.481 33.177 31.700 -0.006 0.000 1.064 64 E N 0.634 120.857 120.200 0.038 0.000 2.209 64 E HA -0.105 4.238 4.350 -0.010 0.000 0.196 64 E C 1.382 178.037 176.600 0.092 0.000 0.993 64 E CA 1.792 58.225 56.400 0.056 0.000 0.819 64 E CB -0.711 29.015 29.700 0.044 0.000 0.745 64 E HN 0.613 nan 8.360 nan 0.000 0.477 65 T N -2.055 112.562 114.554 0.105 0.000 3.129 65 T HA -0.033 4.311 4.350 -0.010 0.000 0.251 65 T C 0.711 175.491 174.700 0.134 0.000 1.117 65 T CA -0.388 61.803 62.100 0.153 0.000 1.034 65 T CB -0.440 68.516 68.868 0.147 0.000 0.968 65 T HN -0.039 nan 8.240 nan 0.000 0.526 66 Y N 4.245 124.514 120.300 -0.052 0.000 2.702 66 Y HA 0.167 4.712 4.550 -0.007 0.000 0.336 66 Y C -1.488 174.261 175.900 -0.252 0.000 1.235 66 Y CA -1.679 56.347 58.100 -0.122 0.000 1.492 66 Y CB 0.972 39.368 38.460 -0.106 0.000 1.308 66 Y HN 0.025 nan 8.280 nan 0.000 0.589 67 P HA 0.039 nan 4.420 nan 0.000 0.261 67 P C 0.348 177.383 177.300 -0.441 0.000 1.352 67 P CA 0.649 63.092 63.100 -1.096 0.000 0.891 67 P CB -0.289 30.863 31.700 -0.914 0.000 1.383 68 F N 0.083 120.028 119.950 -0.009 0.000 2.780 68 F HA 0.095 4.616 4.527 -0.009 0.000 0.299 68 F C 0.735 176.612 175.800 0.129 0.000 1.146 68 F CA -0.049 58.006 58.000 0.092 0.000 1.428 68 F CB -0.119 38.907 39.000 0.043 0.000 1.115 68 F HN -0.030 nan 8.300 nan 0.000 0.583 69 N N -0.503 118.254 118.700 0.094 0.000 2.284 69 N HA 0.280 5.013 4.740 -0.010 0.000 0.289 69 N C -2.753 172.358 175.510 -0.665 0.000 1.179 69 N CA -1.876 51.105 53.050 -0.116 0.000 0.774 69 N CB 2.196 40.669 38.487 -0.023 0.000 1.548 69 N HN -0.326 nan 8.380 nan 0.000 0.473 70 P HA 0.233 nan 4.420 nan 0.000 0.274 70 P C -2.740 174.190 177.300 -0.617 0.000 1.237 70 P CA -0.996 61.252 63.100 -1.420 0.000 0.793 70 P CB 0.331 31.542 31.700 -0.814 0.000 0.977 71 P HA 0.217 nan 4.420 nan 0.000 0.276 71 P C -0.454 176.734 177.300 -0.187 0.000 1.252 71 P CA -0.255 62.679 63.100 -0.275 0.000 0.802 71 P CB 0.867 32.420 31.700 -0.244 0.000 1.035 72 K N 1.144 121.468 120.400 -0.127 0.000 2.266 72 K HA 0.344 4.657 4.320 -0.010 0.000 0.274 72 K C -0.745 175.820 176.600 -0.058 0.000 1.090 72 K CA -0.535 55.706 56.287 -0.078 0.000 0.925 72 K CB 0.391 32.855 32.500 -0.060 0.000 1.225 72 K HN 0.237 nan 8.250 nan 0.000 0.458 73 V N 3.951 123.842 119.914 -0.039 0.000 2.472 73 V HA 0.508 4.622 4.120 -0.010 0.000 0.290 73 V C 0.005 176.109 176.094 0.017 0.000 1.037 73 V CA -0.870 61.414 62.300 -0.027 0.000 0.908 73 V CB 1.532 33.340 31.823 -0.025 0.000 0.985 73 V HN 0.688 nan 8.190 nan 0.000 0.454 74 R N 2.735 123.244 120.500 0.015 0.000 2.626 74 R HA 0.503 4.837 4.340 -0.010 0.000 0.274 74 R C -1.724 174.637 176.300 0.102 0.000 1.031 74 R CA -0.713 55.443 56.100 0.093 0.000 0.898 74 R CB 1.760 32.095 30.300 0.057 0.000 1.222 74 R HN 0.564 nan 8.270 nan 0.000 0.455 75 F N 4.059 124.005 119.950 -0.007 0.000 2.456 75 F HA 0.225 4.747 4.527 -0.008 0.000 0.358 75 F C 1.483 177.302 175.800 0.031 0.000 1.095 75 F CA -0.114 57.896 58.000 0.018 0.000 1.216 75 F CB 0.964 39.971 39.000 0.012 0.000 1.125 75 F HN 0.478 nan 8.300 nan 0.000 0.549 76 I N 0.998 121.648 120.570 0.133 0.000 2.731 76 I HA -0.044 4.120 4.170 -0.010 0.000 0.260 76 I C 0.709 176.900 176.117 0.123 0.000 1.138 76 I CA 0.657 62.011 61.300 0.090 0.000 1.461 76 I CB 0.017 38.037 38.000 0.032 0.000 1.128 76 I HN 0.434 nan 8.210 nan 0.000 0.438 77 T N 3.254 117.936 114.554 0.213 0.000 2.749 77 T HA 0.175 4.518 4.350 -0.010 0.000 0.295 77 T C 0.057 174.965 174.700 0.346 0.000 0.936 77 T CA -0.463 61.792 62.100 0.257 0.000 1.060 77 T CB 0.539 69.593 68.868 0.310 0.000 0.904 77 T HN 0.070 nan 8.240 nan 0.000 0.500 78 K N 3.074 123.537 120.400 0.106 0.000 2.484 78 K HA 0.314 4.628 4.320 -0.010 0.000 0.280 78 K C -0.276 176.619 176.600 0.491 0.000 1.013 78 K CA 0.224 56.558 56.287 0.079 0.000 1.029 78 K CB 0.511 32.593 32.500 -0.697 0.000 0.902 78 K HN 0.532 nan 8.250 nan 0.000 0.481 79 I N 2.121 122.989 120.570 0.496 0.000 2.802 79 I HA 0.264 4.428 4.170 -0.010 0.000 0.298 79 I C -1.480 174.803 176.117 0.277 0.000 1.176 79 I CA -0.857 60.694 61.300 0.418 0.000 1.025 79 I CB 1.585 39.468 38.000 -0.195 0.000 1.243 79 I HN 0.740 nan 8.210 nan 0.000 0.424 80 W N 7.935 129.220 121.300 -0.026 0.000 2.298 80 W HA 0.415 5.065 4.660 -0.017 0.000 0.327 80 W C -1.620 174.931 176.519 0.053 0.000 0.988 80 W CA -0.323 56.779 57.345 -0.404 0.000 1.448 80 W CB 0.661 29.624 29.460 -0.829 0.000 1.243 80 W HN 0.639 nan 8.180 nan 0.000 0.388 81 H N 5.444 124.342 119.070 -0.286 0.000 2.996 81 H HA 0.291 4.842 4.556 -0.008 0.000 0.368 81 H C -2.082 173.053 175.328 -0.322 0.000 1.185 81 H CA -1.397 54.584 56.048 -0.113 0.000 1.160 81 H CB 2.879 32.485 29.762 -0.261 0.000 1.820 81 H HN -0.029 nan 8.280 nan 0.000 0.547 82 P HA -0.100 nan 4.420 nan 0.000 0.215 82 P C -0.079 177.039 177.300 -0.304 0.000 1.153 82 P CA 1.570 64.321 63.100 -0.581 0.000 0.853 82 P CB 0.223 31.384 31.700 -0.900 0.000 0.788 83 N N -1.373 117.299 118.700 -0.045 0.000 2.268 83 N HA 0.181 4.915 4.740 -0.010 0.000 0.204 83 N C -0.111 175.360 175.510 -0.066 0.000 1.124 83 N CA 0.137 53.180 53.050 -0.013 0.000 0.838 83 N CB 0.003 38.514 38.487 0.040 0.000 0.994 83 N HN 0.165 nan 8.380 nan 0.000 0.489 84 I N -0.206 120.292 120.570 -0.120 0.000 2.499 84 I HA 0.146 4.310 4.170 -0.010 0.000 0.288 84 I C -0.185 175.814 176.117 -0.196 0.000 1.048 84 I CA -0.964 60.202 61.300 -0.224 0.000 1.062 84 I CB 1.958 39.669 38.000 -0.481 0.000 1.238 84 I HN -0.106 nan 8.210 nan 0.000 0.426 85 S N 3.540 119.163 115.700 -0.128 0.000 2.555 85 S HA -0.022 4.442 4.470 -0.010 0.000 0.293 85 S C 1.411 175.981 174.600 -0.050 0.000 1.248 85 S CA 0.058 58.205 58.200 -0.087 0.000 1.096 85 S CB 0.414 63.594 63.200 -0.033 0.000 0.881 85 S HN 0.782 nan 8.310 nan 0.000 0.498 86 S N 3.946 119.607 115.700 -0.065 0.000 2.595 86 S HA -0.027 4.437 4.470 -0.010 0.000 0.235 86 S C 1.216 175.993 174.600 0.295 0.000 0.974 86 S CA 0.699 58.957 58.200 0.098 0.000 0.942 86 S CB -0.174 63.026 63.200 -0.000 0.000 0.766 86 S HN 0.599 nan 8.310 nan 0.000 0.536 87 V N 1.621 121.624 119.914 0.150 0.000 2.743 87 V HA 0.061 4.175 4.120 -0.010 0.000 0.237 87 V C 2.716 178.859 176.094 0.082 0.000 1.113 87 V CA 1.390 63.769 62.300 0.132 0.000 1.141 87 V CB -0.456 31.422 31.823 0.093 0.000 0.873 87 V HN 0.749 nan 8.190 nan 0.000 0.486 88 T N -2.873 111.715 114.554 0.056 0.000 3.014 88 T HA 0.339 4.683 4.350 -0.010 0.000 0.250 88 T C 1.564 176.300 174.700 0.060 0.000 1.060 88 T CA 1.038 63.166 62.100 0.047 0.000 1.040 88 T CB 0.853 69.740 68.868 0.031 0.000 0.971 88 T HN 1.052 nan 8.240 nan 0.000 0.497 89 G N 1.606 110.442 108.800 0.060 0.000 2.159 89 G HA2 -0.045 3.908 3.960 -0.010 0.000 0.256 89 G HA3 -0.045 3.908 3.960 -0.010 0.000 0.256 89 G C 0.368 175.321 174.900 0.088 0.000 0.977 89 G CA -0.020 45.134 45.100 0.090 0.000 0.652 89 G HN 1.210 nan 8.290 nan 0.000 0.531 90 A N -0.335 122.508 122.820 0.040 0.000 2.520 90 A HA 0.589 4.903 4.320 -0.010 0.000 0.235 90 A C 0.525 178.119 177.584 0.016 0.000 1.065 90 A CA 0.557 52.615 52.037 0.034 0.000 0.764 90 A CB 0.253 19.259 19.000 0.009 0.000 1.002 90 A HN 0.884 nan 8.150 nan 0.000 0.502 91 I N 1.240 121.833 120.570 0.039 0.000 2.378 91 I HA 0.239 4.403 4.170 -0.010 0.000 0.291 91 I C -0.325 175.795 176.117 0.005 0.000 0.992 91 I CA -0.289 61.026 61.300 0.025 0.000 1.154 91 I CB 1.644 39.704 38.000 0.100 0.000 1.315 91 I HN 0.633 nan 8.210 nan 0.000 0.448 92 C N 8.570 127.858 119.300 -0.019 0.000 2.203 92 C HA 0.756 5.209 4.460 -0.010 0.000 0.325 92 C C -0.614 174.373 174.990 -0.004 0.000 1.156 92 C CA -0.302 58.707 59.018 -0.015 0.000 1.597 92 C CB -0.596 27.122 27.740 -0.037 0.000 2.148 92 C HN 0.658 nan 8.230 nan 0.000 0.472 93 L N 5.433 126.666 121.223 0.017 0.000 2.505 93 L HA 0.449 4.783 4.340 -0.010 0.000 0.259 93 L C 0.704 177.604 176.870 0.050 0.000 0.952 93 L CA 0.063 54.922 54.840 0.031 0.000 0.840 93 L CB 1.398 43.483 42.059 0.044 0.000 1.358 93 L HN 0.603 nan 8.230 nan 0.000 0.409 94 D N 2.235 122.664 120.400 0.048 0.000 2.355 94 D HA -0.285 4.348 4.640 -0.010 0.000 0.192 94 D C 1.752 178.112 176.300 0.101 0.000 1.014 94 D CA 2.979 57.014 54.000 0.059 0.000 0.862 94 D CB -0.043 40.785 40.800 0.047 0.000 0.986 94 D HN 0.668 nan 8.370 nan 0.000 0.456 95 I N -1.826 118.825 120.570 0.134 0.000 2.756 95 I HA -0.114 4.050 4.170 -0.010 0.000 0.262 95 I C 1.871 178.188 176.117 0.333 0.000 1.225 95 I CA 0.851 62.300 61.300 0.248 0.000 1.472 95 I CB -0.350 37.804 38.000 0.257 0.000 1.094 95 I HN 0.007 nan 8.210 nan 0.000 0.454 96 L N 1.083 122.416 121.223 0.184 0.000 2.558 96 L HA 0.110 4.444 4.340 -0.010 0.000 0.225 96 L C 1.989 178.896 176.870 0.062 0.000 1.128 96 L CA 0.353 55.252 54.840 0.099 0.000 0.868 96 L CB -0.350 41.744 42.059 0.059 0.000 1.006 96 L HN 0.434 nan 8.230 nan 0.000 0.454 97 K N -0.328 120.128 120.400 0.093 0.000 3.332 97 K HA 0.124 4.438 4.320 -0.010 0.000 0.254 97 K C 0.660 177.317 176.600 0.096 0.000 1.304 97 K CA 0.087 56.415 56.287 0.068 0.000 1.215 97 K CB -0.337 32.190 32.500 0.045 0.000 2.064 97 K HN -0.089 nan 8.250 nan 0.000 0.423 98 D N 0.156 120.609 120.400 0.088 0.000 2.360 98 D HA -0.020 4.614 4.640 -0.010 0.000 0.210 98 D C 1.027 177.390 176.300 0.105 0.000 1.047 98 D CA 0.336 54.390 54.000 0.090 0.000 0.854 98 D CB 0.292 41.126 40.800 0.055 0.000 0.936 98 D HN 0.091 nan 8.370 nan 0.000 0.514 99 Q N 0.027 119.899 119.800 0.119 0.000 2.189 99 Q HA 0.083 4.417 4.340 -0.010 0.000 0.221 99 Q C -0.291 175.782 176.000 0.121 0.000 0.848 99 Q CA -0.432 55.428 55.803 0.094 0.000 1.007 99 Q CB 0.036 28.808 28.738 0.057 0.000 1.116 99 Q HN 0.460 nan 8.270 nan 0.000 0.481 100 W N 1.030 122.340 121.300 0.017 0.000 2.190 100 W HA 0.449 5.102 4.660 -0.011 0.000 0.330 100 W C -0.971 175.555 176.519 0.012 0.000 1.299 100 W CA -0.057 57.298 57.345 0.017 0.000 1.215 100 W CB 0.716 30.192 29.460 0.027 0.000 1.147 100 W HN -0.015 nan 8.180 nan 0.000 0.563 101 A N 3.786 126.035 122.820 -0.952 0.000 2.414 101 A HA 0.604 4.918 4.320 -0.010 0.000 0.306 101 A C 0.435 177.503 177.584 -0.859 0.000 1.054 101 A CA -0.016 51.648 52.037 -0.623 0.000 0.724 101 A CB 1.430 20.194 19.000 -0.394 0.000 1.267 101 A HN 1.034 nan 8.150 nan 0.000 0.418 102 A N 1.033 123.674 122.820 -0.299 0.000 2.131 102 A HA 0.164 4.477 4.320 -0.010 0.000 0.220 102 A C 1.931 179.353 177.584 -0.270 0.000 1.158 102 A CA 2.341 54.276 52.037 -0.169 0.000 0.665 102 A CB -0.501 18.525 19.000 0.044 0.000 0.795 102 A HN 1.793 nan 8.150 nan 0.000 0.460 103 A N -0.962 121.671 122.820 -0.313 0.000 2.123 103 A HA 0.344 4.658 4.320 -0.010 0.000 0.214 103 A C 1.213 178.619 177.584 -0.296 0.000 1.152 103 A CA 0.080 51.971 52.037 -0.244 0.000 0.728 103 A CB -0.322 18.569 19.000 -0.183 0.000 0.814 103 A HN 0.552 nan 8.150 nan 0.000 0.464 104 M N 0.720 119.989 119.600 -0.553 0.000 2.232 104 M HA 0.276 4.749 4.480 -0.010 0.000 0.321 104 M C 0.707 176.915 176.300 -0.154 0.000 1.101 104 M CA 0.473 55.463 55.300 -0.516 0.000 1.181 104 M CB 0.595 32.536 32.600 -1.099 0.000 1.432 104 M HN 0.421 nan 8.290 nan 0.000 0.457 105 T N -1.895 112.688 114.554 0.049 0.000 2.858 105 T HA 0.514 4.858 4.350 -0.010 0.000 0.285 105 T C 0.817 175.680 174.700 0.272 0.000 1.052 105 T CA -1.078 61.145 62.100 0.205 0.000 1.009 105 T CB 0.881 69.806 68.868 0.096 0.000 1.241 105 T HN 0.626 nan 8.240 nan 0.000 0.542 106 L N 0.093 121.453 121.223 0.228 0.000 2.046 106 L HA -0.011 4.323 4.340 -0.010 0.000 0.208 106 L C 3.149 180.079 176.870 0.100 0.000 1.077 106 L CA 1.618 56.551 54.840 0.156 0.000 0.747 106 L CB -0.555 41.564 42.059 0.100 0.000 0.896 106 L HN 0.766 nan 8.230 nan 0.000 0.432 107 R N -0.139 120.403 120.500 0.070 0.000 2.083 107 R HA -0.175 4.158 4.340 -0.010 0.000 0.237 107 R C 2.222 178.548 176.300 0.044 0.000 1.137 107 R CA 2.196 58.318 56.100 0.036 0.000 0.951 107 R CB -0.360 29.951 30.300 0.017 0.000 0.851 107 R HN 0.192 nan 8.270 nan 0.000 0.434 108 T N 0.392 114.979 114.554 0.054 0.000 2.788 108 T HA -0.082 4.262 4.350 -0.010 0.000 0.268 108 T C 1.791 176.536 174.700 0.075 0.000 1.044 108 T CA 1.377 63.502 62.100 0.043 0.000 1.139 108 T CB -0.078 68.795 68.868 0.009 0.000 0.867 108 T HN 0.064 nan 8.240 nan 0.000 0.454 109 V N 1.749 121.742 119.914 0.131 0.000 2.295 109 V HA -0.111 4.003 4.120 -0.010 0.000 0.246 109 V C 2.512 178.656 176.094 0.082 0.000 1.049 109 V CA 1.189 63.582 62.300 0.155 0.000 1.024 109 V CB -0.582 31.370 31.823 0.214 0.000 0.648 109 V HN 0.383 nan 8.190 nan 0.000 0.447 110 L N -0.621 120.635 121.223 0.055 0.000 2.083 110 L HA -0.132 4.202 4.340 -0.010 0.000 0.209 110 L C 2.265 179.151 176.870 0.027 0.000 1.083 110 L CA 1.963 56.816 54.840 0.021 0.000 0.752 110 L CB -1.111 40.952 42.059 0.007 0.000 0.899 110 L HN 0.342 nan 8.230 nan 0.000 0.433 111 L N -1.612 119.632 121.223 0.035 0.000 2.179 111 L HA -0.090 4.243 4.340 -0.010 0.000 0.208 111 L C 2.479 179.372 176.870 0.040 0.000 1.096 111 L CA 0.444 55.304 54.840 0.035 0.000 0.779 111 L CB -0.362 41.715 42.059 0.029 0.000 0.922 111 L HN 0.150 nan 8.230 nan 0.000 0.443 112 S N 0.193 115.920 115.700 0.045 0.000 2.387 112 S HA -0.054 4.410 4.470 -0.010 0.000 0.226 112 S C 1.985 176.612 174.600 0.045 0.000 1.026 112 S CA 0.993 59.221 58.200 0.047 0.000 0.972 112 S CB -0.147 63.090 63.200 0.062 0.000 0.814 112 S HN 0.279 nan 8.310 nan 0.000 0.477 113 L N 1.261 122.512 121.223 0.047 0.000 2.056 113 L HA -0.130 4.203 4.340 -0.010 0.000 0.207 113 L C 2.811 179.702 176.870 0.035 0.000 1.078 113 L CA 1.305 56.174 54.840 0.048 0.000 0.749 113 L CB -0.490 41.594 42.059 0.043 0.000 0.901 113 L HN 0.374 nan 8.230 nan 0.000 0.433 114 Q N 0.069 119.894 119.800 0.041 0.000 2.170 114 Q HA -0.202 4.132 4.340 -0.010 0.000 0.203 114 Q C 2.220 178.255 176.000 0.058 0.000 0.976 114 Q CA 1.558 57.393 55.803 0.054 0.000 0.858 114 Q CB 0.012 28.788 28.738 0.063 0.000 0.907 114 Q HN 0.511 nan 8.270 nan 0.000 0.433 115 A N 0.655 123.506 122.820 0.052 0.000 1.898 115 A HA -0.141 4.173 4.320 -0.010 0.000 0.216 115 A C 1.953 179.575 177.584 0.063 0.000 1.181 115 A CA 1.095 53.168 52.037 0.060 0.000 0.620 115 A CB -0.660 18.370 19.000 0.049 0.000 0.819 115 A HN 0.485 nan 8.150 nan 0.000 0.442 116 L N -0.061 121.180 121.223 0.030 0.000 2.127 116 L HA -0.115 4.219 4.340 -0.010 0.000 0.211 116 L C 2.120 178.996 176.870 0.011 0.000 1.089 116 L CA 1.584 56.430 54.840 0.010 0.000 0.757 116 L CB -0.374 41.649 42.059 -0.060 0.000 0.899 116 L HN 0.398 nan 8.230 nan 0.000 0.434 117 L N -0.846 120.344 121.223 -0.055 0.000 2.141 117 L HA -0.105 4.229 4.340 -0.010 0.000 0.209 117 L C 2.476 179.561 176.870 0.359 0.000 1.094 117 L CA 1.044 55.892 54.840 0.013 0.000 0.763 117 L CB -0.872 41.124 42.059 -0.106 0.000 0.908 117 L HN 0.402 nan 8.230 nan 0.000 0.437 118 A N -0.359 122.602 122.820 0.236 0.000 2.123 118 A HA 0.380 4.693 4.320 -0.010 0.000 0.214 118 A C 1.127 178.834 177.584 0.204 0.000 1.152 118 A CA 0.904 53.077 52.037 0.226 0.000 0.728 118 A CB -0.073 19.021 19.000 0.157 0.000 0.814 118 A HN 0.299 nan 8.150 nan 0.000 0.464 119 A N -0.359 122.577 122.820 0.195 0.000 2.768 119 A HA 0.654 4.968 4.320 -0.010 0.000 0.298 119 A C 0.057 177.718 177.584 0.128 0.000 1.159 119 A CA 0.129 52.255 52.037 0.148 0.000 0.783 119 A CB -0.234 18.825 19.000 0.098 0.000 1.333 119 A HN 1.101 nan 8.150 nan 0.000 0.412 120 A N 1.213 124.091 122.820 0.096 0.000 2.346 120 A HA 0.637 4.951 4.320 -0.010 0.000 0.252 120 A C 0.314 177.799 177.584 -0.165 0.000 1.089 120 A CA 0.057 52.044 52.037 -0.084 0.000 0.797 120 A CB 0.347 18.977 19.000 -0.617 0.000 1.047 120 A HN 0.851 nan 8.150 nan 0.000 0.494 121 E N 1.091 121.172 120.200 -0.198 0.000 3.037 121 E HA 0.281 4.625 4.350 -0.010 0.000 0.220 121 E C -2.092 174.362 176.600 -0.243 0.000 1.142 121 E CA -1.707 54.594 56.400 -0.165 0.000 0.888 121 E CB 0.851 30.504 29.700 -0.077 0.000 1.329 121 E HN 0.424 nan 8.360 nan 0.000 0.409 122 P HA -0.086 nan 4.420 nan 0.000 0.234 122 P C -0.216 176.971 177.300 -0.189 0.000 1.162 122 P CA 0.647 63.531 63.100 -0.360 0.000 0.759 122 P CB 0.400 31.844 31.700 -0.426 0.000 0.813 123 D N -0.713 119.607 120.400 -0.133 0.000 2.369 123 D HA 0.038 4.672 4.640 -0.010 0.000 0.211 123 D C 0.194 176.448 176.300 -0.075 0.000 1.077 123 D CA 0.583 54.532 54.000 -0.085 0.000 0.842 123 D CB 0.015 40.781 40.800 -0.057 0.000 0.947 123 D HN 0.096 nan 8.370 nan 0.000 0.509 124 D N 0.298 120.642 120.400 -0.092 0.000 3.100 124 D HA 0.116 4.750 4.640 -0.010 0.000 0.350 124 D C -2.674 173.569 176.300 -0.095 0.000 1.310 124 D CA -1.468 52.488 54.000 -0.073 0.000 0.741 124 D CB 1.157 41.926 40.800 -0.051 0.000 1.248 124 D HN -0.033 nan 8.370 nan 0.000 0.527 125 P HA 0.158 nan 4.420 nan 0.000 0.276 125 P C 0.281 177.513 177.300 -0.113 0.000 1.261 125 P CA -0.130 62.882 63.100 -0.148 0.000 0.800 125 P CB 1.960 33.549 31.700 -0.185 0.000 1.066 126 Q N -0.255 119.469 119.800 -0.125 0.000 2.423 126 Q HA 0.113 4.447 4.340 -0.010 0.000 0.231 126 Q C -0.169 175.759 176.000 -0.119 0.000 0.894 126 Q CA 1.015 56.757 55.803 -0.101 0.000 0.938 126 Q CB 0.142 28.824 28.738 -0.093 0.000 1.079 126 Q HN 0.362 nan 8.270 nan 0.000 0.552 127 D N -0.186 120.110 120.400 -0.173 0.000 2.453 127 D HA 0.369 5.003 4.640 -0.010 0.000 0.238 127 D C 0.040 176.217 176.300 -0.205 0.000 1.088 127 D CA 0.129 54.010 54.000 -0.199 0.000 0.854 127 D CB 1.663 42.284 40.800 -0.298 0.000 1.076 127 D HN 0.249 nan 8.370 nan 0.000 0.533 128 A N 3.354 126.090 122.820 -0.140 0.000 1.902 128 A HA -0.112 4.202 4.320 -0.010 0.000 0.217 128 A C 2.150 179.666 177.584 -0.112 0.000 1.181 128 A CA 1.154 53.123 52.037 -0.113 0.000 0.623 128 A CB -0.307 18.650 19.000 -0.071 0.000 0.818 128 A HN 0.495 nan 8.150 nan 0.000 0.443 129 V N -0.314 119.534 119.914 -0.110 0.000 2.295 129 V HA -0.232 3.882 4.120 -0.010 0.000 0.246 129 V C 2.583 178.603 176.094 -0.123 0.000 1.049 129 V CA 2.071 64.332 62.300 -0.066 0.000 1.024 129 V CB -0.730 31.086 31.823 -0.013 0.000 0.648 129 V HN 0.391 nan 8.190 nan 0.000 0.447 130 V N 0.245 119.937 119.914 -0.369 0.000 2.307 130 V HA -0.196 3.917 4.120 -0.010 0.000 0.245 130 V C 2.720 178.635 176.094 -0.298 0.000 1.045 130 V CA 1.793 63.759 62.300 -0.557 0.000 1.024 130 V CB -1.251 29.995 31.823 -0.963 0.000 0.651 130 V HN 0.535 nan 8.190 nan 0.000 0.449 131 A N 0.733 123.374 122.820 -0.298 0.000 1.892 131 A HA -0.351 3.962 4.320 -0.010 0.000 0.218 131 A C 2.086 179.600 177.584 -0.116 0.000 1.188 131 A CA 2.690 54.568 52.037 -0.266 0.000 0.631 131 A CB -0.976 17.888 19.000 -0.228 0.000 0.822 131 A HN 0.652 nan 8.150 nan 0.000 0.447 132 N N -0.754 117.905 118.700 -0.068 0.000 2.058 132 N HA -0.231 4.503 4.740 -0.010 0.000 0.191 132 N C 1.989 177.526 175.510 0.046 0.000 1.037 132 N CA 1.890 54.936 53.050 -0.007 0.000 0.848 132 N CB -0.340 38.147 38.487 -0.000 0.000 1.021 132 N HN 0.618 nan 8.380 nan 0.000 0.422 133 Q N -1.245 118.615 119.800 0.100 0.000 2.135 133 Q HA -0.262 4.072 4.340 -0.010 0.000 0.204 133 Q C 1.793 177.895 176.000 0.171 0.000 0.981 133 Q CA 1.524 57.449 55.803 0.203 0.000 0.856 133 Q CB -0.287 28.690 28.738 0.397 0.000 0.902 133 Q HN 0.644 nan 8.270 nan 0.000 0.425 134 Y N 0.921 121.144 120.300 -0.129 0.000 2.165 134 Y HA -0.231 4.312 4.550 -0.011 0.000 0.286 134 Y C 1.812 177.572 175.900 -0.233 0.000 1.155 134 Y CA 1.871 59.707 58.100 -0.441 0.000 1.164 134 Y CB 0.193 38.169 38.460 -0.808 0.000 0.978 134 Y HN 0.008 nan 8.280 nan 0.000 0.513 135 K N -0.830 119.579 120.400 0.014 0.000 2.067 135 K HA -0.084 4.230 4.320 -0.010 0.000 0.203 135 K C 2.003 178.586 176.600 -0.028 0.000 1.048 135 K CA 1.068 57.346 56.287 -0.015 0.000 0.954 135 K CB -0.235 32.281 32.500 0.026 0.000 0.737 135 K HN 0.242 nan 8.250 nan 0.000 0.444 136 Q N 0.776 120.580 119.800 0.007 0.000 2.049 136 Q HA 0.003 4.336 4.340 -0.010 0.000 0.198 136 Q C 0.520 176.537 176.000 0.028 0.000 0.971 136 Q CA 1.136 56.951 55.803 0.020 0.000 0.833 136 Q CB 0.097 28.859 28.738 0.039 0.000 0.896 136 Q HN 0.086 nan 8.270 nan 0.000 0.434 137 N N -0.327 118.406 118.700 0.056 0.000 2.762 137 N HA 0.155 4.889 4.740 -0.010 0.000 0.252 137 N C -2.365 173.200 175.510 0.091 0.000 1.269 137 N CA -1.667 51.429 53.050 0.078 0.000 0.799 137 N CB 1.293 39.856 38.487 0.127 0.000 1.173 137 N HN -0.057 nan 8.380 nan 0.000 0.516 138 P HA -0.113 nan 4.420 nan 0.000 0.218 138 P C 0.881 178.230 177.300 0.082 0.000 1.149 138 P CA 0.960 64.041 63.100 -0.033 0.000 0.817 138 P CB 0.789 32.396 31.700 -0.155 0.000 0.785 139 E N -0.113 120.126 120.200 0.065 0.000 2.107 139 E HA -0.097 4.247 4.350 -0.010 0.000 0.191 139 E C 2.210 178.871 176.600 0.103 0.000 0.982 139 E CA 0.776 57.213 56.400 0.061 0.000 0.809 139 E CB -0.959 28.756 29.700 0.025 0.000 0.756 139 E HN 0.114 nan 8.360 nan 0.000 0.459 140 M N -0.894 118.801 119.600 0.158 0.000 2.200 140 M HA -0.072 4.402 4.480 -0.010 0.000 0.265 140 M C 1.827 178.289 176.300 0.271 0.000 1.066 140 M CA 1.232 56.665 55.300 0.222 0.000 1.127 140 M CB -0.163 32.595 32.600 0.263 0.000 1.379 140 M HN 0.229 nan 8.290 nan 0.000 0.420 141 F N 1.367 121.428 119.950 0.186 0.000 2.102 141 F HA -0.198 4.323 4.527 -0.009 0.000 0.298 141 F C 1.918 177.849 175.800 0.217 0.000 1.105 141 F CA 1.911 60.075 58.000 0.273 0.000 1.239 141 F CB -0.287 38.833 39.000 0.199 0.000 0.991 141 F HN 0.051 nan 8.300 nan 0.000 0.474 142 K N -0.460 120.001 120.400 0.101 0.000 2.103 142 K HA -0.191 4.122 4.320 -0.010 0.000 0.207 142 K C 2.018 178.567 176.600 -0.085 0.000 1.048 142 K CA 1.407 57.670 56.287 -0.039 0.000 0.930 142 K CB -0.257 32.269 32.500 0.043 0.000 0.716 142 K HN 0.300 nan 8.250 nan 0.000 0.444 143 Q N -0.113 119.684 119.800 -0.005 0.000 2.245 143 Q HA -0.011 4.323 4.340 -0.010 0.000 0.201 143 Q C 1.898 177.991 176.000 0.154 0.000 0.955 143 Q CA 1.201 57.020 55.803 0.026 0.000 0.870 143 Q CB 0.101 28.814 28.738 -0.042 0.000 0.945 143 Q HN 0.291 nan 8.270 nan 0.000 0.461 144 T N 0.650 115.248 114.554 0.074 0.000 2.894 144 T HA 0.045 4.389 4.350 -0.010 0.000 0.258 144 T C 1.803 176.428 174.700 -0.124 0.000 1.043 144 T CA 1.017 63.086 62.100 -0.052 0.000 1.141 144 T CB -0.035 68.622 68.868 -0.353 0.000 0.873 144 T HN 0.327 nan 8.240 nan 0.000 0.449 145 A N 1.819 124.515 122.820 -0.207 0.000 1.898 145 A HA -0.063 4.251 4.320 -0.010 0.000 0.216 145 A C 2.336 180.002 177.584 0.136 0.000 1.181 145 A CA 1.253 53.266 52.037 -0.039 0.000 0.620 145 A CB -0.444 18.305 19.000 -0.419 0.000 0.819 145 A HN 0.338 nan 8.150 nan 0.000 0.442 146 R N -1.291 119.230 120.500 0.035 0.000 2.148 146 R HA -0.022 4.312 4.340 -0.010 0.000 0.227 146 R C 2.045 178.463 176.300 0.197 0.000 1.103 146 R CA 1.195 57.352 56.100 0.096 0.000 0.983 146 R CB -0.327 29.982 30.300 0.015 0.000 0.874 146 R HN 0.542 nan 8.270 nan 0.000 0.451 147 L N -0.791 120.577 121.223 0.242 0.000 2.095 147 L HA -0.049 4.285 4.340 -0.010 0.000 0.204 147 L C 1.454 178.533 176.870 0.348 0.000 1.080 147 L CA 1.413 56.425 54.840 0.286 0.000 0.759 147 L CB -0.219 42.043 42.059 0.338 0.000 0.914 147 L HN 0.112 nan 8.230 nan 0.000 0.439 148 W N -0.130 121.272 121.300 0.170 0.000 2.392 148 W HA -0.035 4.617 4.660 -0.013 0.000 0.279 148 W C 2.508 179.230 176.519 0.339 0.000 1.225 148 W CA 1.385 58.898 57.345 0.280 0.000 1.233 148 W CB -0.742 28.968 29.460 0.417 0.000 1.122 148 W HN 0.295 nan 8.180 nan 0.000 0.561 149 A N -1.345 121.804 122.820 0.549 0.000 1.970 149 A HA -0.185 4.129 4.320 -0.010 0.000 0.216 149 A C 1.952 179.694 177.584 0.263 0.000 1.170 149 A CA 1.637 53.965 52.037 0.485 0.000 0.645 149 A CB -1.068 18.240 19.000 0.514 0.000 0.816 149 A HN 0.490 nan 8.150 nan 0.000 0.447 150 H N -0.353 118.798 119.070 0.134 0.000 2.363 150 H HA -0.026 4.530 4.556 0.000 0.000 0.301 150 H C 1.843 177.149 175.328 -0.038 0.000 1.074 150 H CA 1.853 57.925 56.048 0.040 0.000 1.354 150 H CB 0.144 29.917 29.762 0.017 0.000 1.397 150 H HN 0.213 nan 8.280 nan 0.000 0.516 151 V N 0.356 120.089 119.914 -0.301 0.000 2.379 151 V HA -0.219 3.895 4.120 -0.010 0.000 0.245 151 V C 1.611 177.370 176.094 -0.559 0.000 1.044 151 V CA 1.810 63.766 62.300 -0.575 0.000 1.036 151 V CB -0.640 30.728 31.823 -0.759 0.000 0.664 151 V HN 0.459 nan 8.190 nan 0.000 0.453 152 Y N -1.282 118.989 120.300 -0.049 0.000 2.444 152 Y HA 0.508 5.042 4.550 -0.027 0.000 0.252 152 Y C 2.051 177.923 175.900 -0.047 0.000 1.091 152 Y CA 0.565 58.650 58.100 -0.025 0.000 1.276 152 Y CB 0.173 38.665 38.460 0.053 0.000 1.170 152 Y HN 0.131 nan 8.280 nan 0.000 0.517 153 A N -0.350 122.504 122.820 0.057 0.000 2.288 153 A HA 0.517 4.831 4.320 -0.010 0.000 0.216 153 A C 1.777 179.283 177.584 -0.130 0.000 1.199 153 A CA 0.625 52.554 52.037 -0.181 0.000 0.891 153 A CB -0.374 18.330 19.000 -0.492 0.000 0.923 153 A HN 0.499 nan 8.150 nan 0.000 0.500 154 G N -1.091 107.662 108.800 -0.078 0.000 2.132 154 G HA2 0.142 4.095 3.960 -0.010 0.000 0.228 154 G HA3 0.142 4.095 3.960 -0.010 0.000 0.228 154 G C 0.409 175.329 174.900 0.033 0.000 1.000 154 G CA 0.340 45.406 45.100 -0.057 0.000 0.693 154 G HN 1.496 nan 8.290 nan 0.000 0.515 155 A N 0.046 122.924 122.820 0.097 0.000 2.313 155 A HA 0.802 5.116 4.320 -0.010 0.000 0.261 155 A C -1.167 176.545 177.584 0.212 0.000 1.090 155 A CA -0.916 51.211 52.037 0.151 0.000 0.807 155 A CB 0.334 19.449 19.000 0.192 0.000 1.055 155 A HN 0.198 nan 8.150 nan 0.000 0.492 156 P HA 0.145 nan 4.420 nan 0.000 0.269 156 P C 0.034 177.332 177.300 -0.004 0.000 1.211 156 P CA -0.119 63.035 63.100 0.090 0.000 0.781 156 P CB 0.107 31.825 31.700 0.030 0.000 0.877 157 V N -0.712 119.041 119.914 -0.269 0.000 3.524 157 V HA 0.294 4.408 4.120 -0.010 0.000 0.303 157 V C 0.536 176.431 176.094 -0.332 0.000 1.130 157 V CA 0.254 62.121 62.300 -0.721 0.000 1.225 157 V CB -0.070 31.420 31.823 -0.555 0.000 1.056 157 V HN 0.653 nan 8.190 nan 0.000 0.495 158 S N 0.063 115.578 115.700 -0.307 0.000 2.581 158 S HA 0.452 4.916 4.470 -0.010 0.000 0.306 158 S C -0.711 173.781 174.600 -0.181 0.000 1.080 158 S CA 0.239 58.334 58.200 -0.175 0.000 0.925 158 S CB 0.650 63.800 63.200 -0.082 0.000 1.128 158 S HN 1.881 nan 8.310 nan 0.000 0.451 159 S N 4.285 119.835 115.700 -0.250 0.000 3.837 159 S HA -0.056 4.407 4.470 -0.010 0.000 0.627 159 S C -2.369 172.070 174.600 -0.267 0.000 0.633 159 S CA 0.110 58.084 58.200 -0.376 0.000 1.421 159 S CB -0.613 62.205 63.200 -0.637 0.000 0.844 159 S HN 0.626 nan 8.310 nan 0.000 0.880 160 P HA -0.111 nan 4.420 nan 0.000 0.218 160 P C 1.595 178.826 177.300 -0.115 0.000 1.149 160 P CA 1.022 64.040 63.100 -0.136 0.000 0.817 160 P CB 0.241 31.870 31.700 -0.119 0.000 0.785 161 E N -1.256 118.834 120.200 -0.184 0.000 2.047 161 E HA -0.213 4.131 4.350 -0.010 0.000 0.191 161 E C 1.575 178.169 176.600 -0.009 0.000 0.987 161 E CA 1.131 57.460 56.400 -0.120 0.000 0.799 161 E CB -0.363 29.221 29.700 -0.194 0.000 0.752 161 E HN 0.166 nan 8.360 nan 0.000 0.449 162 Y N 1.185 121.297 120.300 -0.313 0.000 2.181 162 Y HA -0.173 4.370 4.550 -0.012 0.000 0.288 162 Y C 2.963 178.819 175.900 -0.074 0.000 1.146 162 Y CA 1.715 59.539 58.100 -0.460 0.000 1.164 162 Y CB -1.337 36.584 38.460 -0.897 0.000 0.982 162 Y HN 0.298 nan 8.280 nan 0.000 0.515 163 T N -1.741 112.870 114.554 0.096 0.000 2.821 163 T HA -0.181 4.163 4.350 -0.010 0.000 0.267 163 T C 1.965 176.717 174.700 0.087 0.000 1.046 163 T CA 1.498 63.651 62.100 0.089 0.000 1.139 163 T CB -0.221 68.666 68.868 0.032 0.000 0.871 163 T HN 0.243 nan 8.240 nan 0.000 0.454 164 K N 1.196 121.637 120.400 0.068 0.000 2.057 164 K HA -0.070 4.244 4.320 -0.010 0.000 0.206 164 K C 2.378 179.037 176.600 0.097 0.000 1.050 164 K CA 1.053 57.379 56.287 0.064 0.000 0.935 164 K CB -0.103 32.421 32.500 0.040 0.000 0.715 164 K HN 0.358 nan 8.250 nan 0.000 0.439 165 K N 0.458 120.947 120.400 0.148 0.000 2.097 165 K HA -0.084 4.230 4.320 -0.010 0.000 0.205 165 K C 2.160 178.856 176.600 0.159 0.000 1.050 165 K CA 1.387 57.780 56.287 0.177 0.000 0.938 165 K CB -0.116 32.557 32.500 0.288 0.000 0.718 165 K HN 0.193 nan 8.250 nan 0.000 0.442 166 I N 1.284 121.969 120.570 0.192 0.000 2.202 166 I HA -0.248 3.916 4.170 -0.010 0.000 0.242 166 I C 2.112 178.282 176.117 0.087 0.000 1.091 166 I CA 1.373 62.750 61.300 0.129 0.000 1.368 166 I CB -0.302 37.781 38.000 0.138 0.000 1.058 166 I HN 0.186 nan 8.210 nan 0.000 0.410 167 E N 0.984 121.233 120.200 0.082 0.000 2.077 167 E HA -0.222 4.122 4.350 -0.010 0.000 0.193 167 E C 1.864 178.506 176.600 0.069 0.000 0.989 167 E CA 1.493 57.931 56.400 0.063 0.000 0.800 167 E CB -0.293 29.438 29.700 0.050 0.000 0.746 167 E HN 0.577 nan 8.360 nan 0.000 0.452 168 N N 0.470 119.216 118.700 0.076 0.000 2.120 168 N HA -0.113 4.621 4.740 -0.010 0.000 0.188 168 N C 1.871 177.444 175.510 0.104 0.000 1.024 168 N CA 0.630 53.727 53.050 0.078 0.000 0.852 168 N CB 0.004 38.535 38.487 0.074 0.000 1.003 168 N HN 0.071 nan 8.380 nan 0.000 0.424 169 L N 0.219 121.509 121.223 0.112 0.000 2.141 169 L HA -0.120 4.214 4.340 -0.010 0.000 0.209 169 L C 2.129 179.153 176.870 0.256 0.000 1.094 169 L CA 0.629 55.572 54.840 0.171 0.000 0.763 169 L CB -0.384 41.701 42.059 0.043 0.000 0.908 169 L HN 0.393 nan 8.230 nan 0.000 0.437 170 C N -0.090 119.302 119.300 0.152 0.000 2.450 170 C HA -0.041 4.413 4.460 -0.010 0.000 0.279 170 C C 3.028 178.074 174.990 0.093 0.000 1.335 170 C CA 0.573 59.668 59.018 0.128 0.000 1.749 170 C CB -0.833 26.952 27.740 0.075 0.000 1.963 170 C HN 0.592 nan 8.230 nan 0.000 0.501 171 A N -0.181 122.689 122.820 0.083 0.000 2.131 171 A HA -0.140 4.174 4.320 -0.010 0.000 0.220 171 A C 1.990 179.595 177.584 0.036 0.000 1.158 171 A CA 1.497 53.566 52.037 0.052 0.000 0.665 171 A CB -0.473 18.559 19.000 0.052 0.000 0.795 171 A HN 0.676 nan 8.150 nan 0.000 0.460 172 M N -1.831 117.806 119.600 0.061 0.000 2.428 172 M HA 0.197 4.671 4.480 -0.010 0.000 0.239 172 M C 1.239 177.419 176.300 -0.201 0.000 1.121 172 M CA 0.745 56.022 55.300 -0.038 0.000 1.019 172 M CB 0.456 33.082 32.600 0.044 0.000 1.485 172 M HN 0.604 nan 8.290 nan 0.000 0.484 173 G N 0.928 109.667 108.800 -0.102 0.000 2.132 173 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.234 173 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.234 173 G C -0.204 174.601 174.900 -0.159 0.000 0.989 173 G CA -0.499 44.520 45.100 -0.134 0.000 0.676 173 G HN 0.320 nan 8.290 nan 0.000 0.522 174 F N 0.903 120.853 119.950 0.001 0.000 2.382 174 F HA 0.492 5.012 4.527 -0.012 0.000 0.331 174 F C 0.952 176.750 175.800 -0.002 0.000 1.121 174 F CA -0.506 57.494 58.000 -0.001 0.000 1.183 174 F CB 0.789 39.787 39.000 -0.003 0.000 1.207 174 F HN 0.118 nan 8.300 nan 0.000 0.555 175 D N 1.381 121.910 120.400 0.216 0.000 2.458 175 D HA 0.026 4.660 4.640 -0.010 0.000 0.243 175 D C 1.373 177.731 176.300 0.096 0.000 1.146 175 D CA 0.206 54.274 54.000 0.114 0.000 0.877 175 D CB 0.746 41.598 40.800 0.087 0.000 1.176 175 D HN 0.539 nan 8.370 nan 0.000 0.461 176 R N 2.974 123.512 120.500 0.063 0.000 2.091 176 R HA -0.169 4.165 4.340 -0.010 0.000 0.238 176 R C 1.155 177.461 176.300 0.012 0.000 1.136 176 R CA 1.414 57.536 56.100 0.036 0.000 0.959 176 R CB -0.038 30.274 30.300 0.020 0.000 0.856 176 R HN 0.476 nan 8.270 nan 0.000 0.437 177 N N 0.250 118.965 118.700 0.026 0.000 2.331 177 N HA -0.077 4.657 4.740 -0.010 0.000 0.180 177 N C 1.390 176.897 175.510 -0.005 0.000 1.019 177 N CA 1.256 54.315 53.050 0.014 0.000 0.881 177 N CB -0.139 38.359 38.487 0.018 0.000 0.972 177 N HN 0.352 nan 8.380 nan 0.000 0.435 178 A N 0.490 123.318 122.820 0.014 0.000 1.929 178 A HA -0.015 4.299 4.320 -0.010 0.000 0.216 178 A C 2.431 179.987 177.584 -0.046 0.000 1.176 178 A CA 0.895 52.937 52.037 0.009 0.000 0.628 178 A CB -0.582 18.445 19.000 0.044 0.000 0.816 178 A HN 0.072 nan 8.150 nan 0.000 0.444 179 V N 0.439 120.324 119.914 -0.048 0.000 2.295 179 V HA -0.272 3.842 4.120 -0.010 0.000 0.246 179 V C 2.429 178.432 176.094 -0.152 0.000 1.049 179 V CA 2.081 64.315 62.300 -0.110 0.000 1.024 179 V CB -0.689 31.113 31.823 -0.035 0.000 0.648 179 V HN 0.571 nan 8.190 nan 0.000 0.447 180 I N -0.255 120.241 120.570 -0.123 0.000 2.226 180 I HA -0.208 3.956 4.170 -0.010 0.000 0.245 180 I C 2.545 178.579 176.117 -0.138 0.000 1.100 180 I CA 1.614 62.809 61.300 -0.174 0.000 1.374 180 I CB -0.427 37.437 38.000 -0.227 0.000 1.057 180 I HN 0.265 nan 8.210 nan 0.000 0.413 181 V N 0.821 120.739 119.914 0.007 0.000 2.453 181 V HA -0.185 3.929 4.120 -0.010 0.000 0.247 181 V C 2.575 178.656 176.094 -0.022 0.000 1.048 181 V CA 1.862 64.278 62.300 0.194 0.000 1.049 181 V CB -0.221 31.775 31.823 0.288 0.000 0.672 181 V HN 0.398 nan 8.190 nan 0.000 0.457 182 A N 0.040 122.790 122.820 -0.117 0.000 1.858 182 A HA -0.137 4.177 4.320 -0.010 0.000 0.216 182 A C 2.171 179.570 177.584 -0.309 0.000 1.190 182 A CA 2.185 54.117 52.037 -0.175 0.000 0.617 182 A CB -0.685 18.192 19.000 -0.205 0.000 0.827 182 A HN 0.567 nan 8.150 nan 0.000 0.443 183 L N -0.310 120.624 121.223 -0.481 0.000 1.989 183 L HA -0.204 4.130 4.340 -0.010 0.000 0.211 183 L C 2.944 179.071 176.870 -1.237 0.000 1.071 183 L CA 1.717 56.056 54.840 -0.834 0.000 0.749 183 L CB -0.565 40.831 42.059 -1.106 0.000 0.890 183 L HN 0.360 nan 8.230 nan 0.000 0.431 184 S N -0.717 114.226 115.700 -1.262 0.000 2.374 184 S HA -0.194 4.270 4.470 -0.010 0.000 0.227 184 S C 2.073 176.383 174.600 -0.483 0.000 1.037 184 S CA 1.702 59.234 58.200 -1.114 0.000 1.024 184 S CB -0.255 62.344 63.200 -1.001 0.000 0.861 184 S HN 0.345 nan 8.310 nan 0.000 0.456 185 S N 0.419 116.005 115.700 -0.190 0.000 2.489 185 S HA 0.106 4.570 4.470 -0.010 0.000 0.228 185 S C 1.084 175.666 174.600 -0.030 0.000 0.995 185 S CA 0.665 58.899 58.200 0.058 0.000 0.934 185 S CB 0.062 63.314 63.200 0.087 0.000 0.771 185 S HN 0.248 nan 8.310 nan 0.000 0.522 186 K N 1.505 121.810 120.400 -0.159 0.000 2.814 186 K HA 0.351 4.665 4.320 -0.010 0.000 0.213 186 K C 0.192 176.741 176.600 -0.085 0.000 1.113 186 K CA -0.171 56.053 56.287 -0.106 0.000 1.145 186 K CB 0.134 32.560 32.500 -0.123 0.000 0.948 186 K HN 0.088 nan 8.250 nan 0.000 0.464 187 S N 0.522 116.190 115.700 -0.053 0.000 3.486 187 S HA -0.179 4.285 4.470 -0.010 0.000 0.371 187 S C -0.399 174.299 174.600 0.163 0.000 1.001 187 S CA 0.825 59.078 58.200 0.087 0.000 1.164 187 S CB -1.750 61.520 63.200 0.118 0.000 0.911 187 S HN 0.669 nan 8.310 nan 0.000 0.472 188 W N -1.055 120.197 121.300 -0.080 0.000 5.538 188 W HA -0.218 4.433 4.660 -0.015 0.000 0.377 188 W C 0.170 176.673 176.519 -0.026 0.000 1.406 188 W CA 0.764 58.051 57.345 -0.095 0.000 0.940 188 W CB -1.768 27.617 29.460 -0.125 0.000 2.536 188 W HN 0.633 nan 8.180 nan 0.000 1.504 189 D N -0.594 119.842 120.400 0.061 0.000 2.359 189 D HA 0.389 5.023 4.640 -0.010 0.000 0.230 189 D C 0.954 177.261 176.300 0.011 0.000 1.118 189 D CA -0.263 53.771 54.000 0.057 0.000 0.844 189 D CB 1.342 42.162 40.800 0.034 0.000 1.059 189 D HN -0.135 nan 8.370 nan 0.000 0.493 190 V N 3.979 123.917 119.914 0.040 0.000 2.252 190 V HA -0.261 3.852 4.120 -0.010 0.000 0.249 190 V C 2.249 178.333 176.094 -0.016 0.000 1.056 190 V CA 2.147 64.455 62.300 0.013 0.000 1.022 190 V CB -0.653 31.196 31.823 0.043 0.000 0.641 190 V HN 0.751 nan 8.190 nan 0.000 0.445 191 E N 0.242 120.443 120.200 0.001 0.000 2.058 191 E HA -0.252 4.092 4.350 -0.010 0.000 0.194 191 E C 2.298 178.885 176.600 -0.022 0.000 0.997 191 E CA 2.116 58.514 56.400 -0.003 0.000 0.801 191 E CB -0.133 29.573 29.700 0.011 0.000 0.746 191 E HN 0.839 nan 8.360 nan 0.000 0.450 192 T N -1.308 113.231 114.554 -0.026 0.000 2.857 192 T HA 0.046 4.389 4.350 -0.010 0.000 0.266 192 T C 2.024 176.681 174.700 -0.071 0.000 1.048 192 T CA 0.987 63.066 62.100 -0.036 0.000 1.139 192 T CB -0.285 68.568 68.868 -0.026 0.000 0.874 192 T HN 0.213 nan 8.240 nan 0.000 0.455 193 A N 1.760 124.518 122.820 -0.102 0.000 1.930 193 A HA -0.020 4.294 4.320 -0.010 0.000 0.217 193 A C 2.579 180.037 177.584 -0.209 0.000 1.175 193 A CA 1.928 53.867 52.037 -0.163 0.000 0.627 193 A CB -1.434 17.444 19.000 -0.204 0.000 0.815 193 A HN 0.530 nan 8.150 nan 0.000 0.443 194 T N -0.551 113.893 114.554 -0.183 0.000 2.962 194 T HA -0.101 4.243 4.350 -0.010 0.000 0.270 194 T C 1.757 176.371 174.700 -0.143 0.000 1.088 194 T CA 1.423 63.386 62.100 -0.228 0.000 1.127 194 T CB -0.092 68.721 68.868 -0.093 0.000 0.883 194 T HN 0.740 nan 8.240 nan 0.000 0.493 195 E N 0.487 120.638 120.200 -0.083 0.000 2.086 195 E HA -0.048 4.296 4.350 -0.010 0.000 0.190 195 E C 2.135 178.708 176.600 -0.046 0.000 0.975 195 E CA 0.403 56.782 56.400 -0.035 0.000 0.813 195 E CB -0.118 29.571 29.700 -0.019 0.000 0.768 195 E HN 0.276 nan 8.360 nan 0.000 0.457 196 L N 1.207 122.385 121.223 -0.076 0.000 2.083 196 L HA -0.108 4.226 4.340 -0.010 0.000 0.209 196 L C 1.910 178.734 176.870 -0.078 0.000 1.083 196 L CA 1.511 56.312 54.840 -0.067 0.000 0.752 196 L CB -0.327 41.685 42.059 -0.079 0.000 0.899 196 L HN 0.220 nan 8.230 nan 0.000 0.433 197 L N -0.978 120.143 121.223 -0.169 0.000 2.675 197 L HA -0.079 4.255 4.340 -0.010 0.000 0.238 197 L C 1.403 178.296 176.870 0.038 0.000 1.155 197 L CA 0.299 55.011 54.840 -0.214 0.000 0.881 197 L CB -0.209 41.358 42.059 -0.820 0.000 1.008 197 L HN 0.335 nan 8.230 nan 0.000 0.443 198 L N -2.509 118.743 121.223 0.048 0.000 2.966 198 L HA 0.187 4.520 4.340 -0.010 0.000 0.262 198 L C 1.155 178.065 176.870 0.067 0.000 1.165 198 L CA -0.177 54.733 54.840 0.116 0.000 0.978 198 L CB 0.601 42.730 42.059 0.117 0.000 1.337 198 L HN 0.037 nan 8.230 nan 0.000 0.563 199 S N 0.000 115.723 115.700 0.038 0.000 2.498 199 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 199 S CA 0.000 58.217 58.200 0.028 0.000 1.107 199 S CB 0.000 63.209 63.200 0.015 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517