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 2z9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVLVLKSSI LAGYSQSNQL SDYFVEQWRE KHSADEITVR DLAANPIPVL DATA SEQUENCE DGELVGALRX XXAPLTPRQQ EALALSDELI AELKAHDVIV IAAPMYNFNI DATA SEQUENCE STQLKNYFDL VARAGVTFRY TENGPEGLVT GKKAIVITSR GGIHKDGPTD DATA SEQUENCE LVTPYLSTFL GFIGITDVKF VFAEGIAYGP EMAAKAQSDA KAAIDSIVSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.669 174.600 0.114 0.000 1.055 1 S CA 0.000 58.267 58.200 0.113 0.000 1.107 1 S CB 0.000 63.287 63.200 0.146 0.000 0.593 2 K N 1.106 121.544 120.400 0.063 0.000 2.292 2 K HA 0.719 5.039 4.320 0.001 0.000 0.257 2 K C -1.417 175.244 176.600 0.103 0.000 0.940 2 K CA -0.702 55.630 56.287 0.075 0.000 0.811 2 K CB 2.016 34.478 32.500 -0.063 0.000 1.120 2 K HN 0.320 nan 8.250 nan 0.000 0.428 3 V N 3.928 123.872 119.914 0.050 0.000 2.398 3 V HA 0.309 4.429 4.120 0.001 0.000 0.286 3 V C -0.739 175.261 176.094 -0.156 0.000 1.026 3 V CA -0.949 61.254 62.300 -0.161 0.000 0.868 3 V CB 1.323 32.883 31.823 -0.438 0.000 0.982 3 V HN 0.534 nan 8.190 nan 0.000 0.443 4 L N 6.579 127.618 121.223 -0.307 0.000 2.296 4 L HA 0.683 5.023 4.340 0.001 0.000 0.286 4 L C -0.494 176.163 176.870 -0.355 0.000 1.023 4 L CA 0.049 54.605 54.840 -0.473 0.000 0.812 4 L CB 1.726 43.451 42.059 -0.557 0.000 1.223 4 L HN 0.441 nan 8.230 nan 0.000 0.421 5 V N 6.816 126.541 119.914 -0.314 0.000 2.378 5 V HA 0.422 4.542 4.120 0.001 0.000 0.288 5 V C -0.199 175.735 176.094 -0.267 0.000 1.016 5 V CA -0.503 61.621 62.300 -0.293 0.000 0.840 5 V CB 1.447 33.129 31.823 -0.235 0.000 0.994 5 V HN 0.578 nan 8.190 nan 0.000 0.431 6 L N 5.660 126.708 121.223 -0.292 0.000 2.265 6 L HA 0.547 4.888 4.340 0.001 0.000 0.289 6 L C 0.159 176.872 176.870 -0.262 0.000 1.033 6 L CA -0.378 54.270 54.840 -0.320 0.000 0.814 6 L CB 1.127 42.919 42.059 -0.445 0.000 1.203 6 L HN 0.496 nan 8.230 nan 0.000 0.423 7 K N 1.319 121.589 120.400 -0.216 0.000 2.159 7 K HA 0.388 4.709 4.320 0.001 0.000 0.266 7 K C 0.452 176.955 176.600 -0.161 0.000 0.975 7 K CA -0.240 55.951 56.287 -0.160 0.000 0.865 7 K CB 1.745 34.178 32.500 -0.112 0.000 1.087 7 K HN 0.672 nan 8.250 nan 0.000 0.446 8 S N -0.338 115.279 115.700 -0.137 0.000 2.817 8 S HA 0.016 4.487 4.470 0.001 0.000 0.262 8 S C 0.400 174.975 174.600 -0.042 0.000 1.051 8 S CA -0.515 57.612 58.200 -0.122 0.000 1.185 8 S CB 0.491 63.580 63.200 -0.186 0.000 1.152 8 S HN 0.398 nan 8.310 nan 0.000 0.653 9 S N 1.978 117.670 115.700 -0.013 0.000 2.572 9 S HA 0.348 4.818 4.470 0.001 0.000 0.279 9 S C 1.132 175.807 174.600 0.125 0.000 1.341 9 S CA -0.373 57.888 58.200 0.101 0.000 1.043 9 S CB 0.087 63.333 63.200 0.078 0.000 0.887 9 S HN 0.634 nan 8.310 nan 0.000 0.516 10 I N 2.155 122.840 120.570 0.192 0.000 3.875 10 I HA 0.293 4.463 4.170 0.001 0.000 0.329 10 I C 0.351 176.497 176.117 0.048 0.000 1.295 10 I CA 0.290 61.631 61.300 0.068 0.000 1.129 10 I CB -0.138 37.853 38.000 -0.015 0.000 1.008 10 I HN 0.487 nan 8.210 nan 0.000 0.413 11 L N 1.445 122.722 121.223 0.090 0.000 2.667 11 L HA 0.524 4.864 4.340 0.001 0.000 0.232 11 L C 1.619 178.554 176.870 0.108 0.000 1.138 11 L CA 0.313 55.217 54.840 0.105 0.000 0.921 11 L CB -0.248 41.891 42.059 0.134 0.000 1.180 11 L HN 0.489 nan 8.230 nan 0.000 0.487 12 A N 1.165 124.016 122.820 0.052 0.000 5.308 12 A HA -0.348 3.972 4.320 0.001 0.000 0.321 12 A C 1.696 179.254 177.584 -0.044 0.000 1.849 12 A CA 1.351 53.389 52.037 0.002 0.000 0.713 12 A CB -1.951 17.045 19.000 -0.006 0.000 1.360 12 A HN 0.433 nan 8.150 nan 0.000 0.384 13 G N -3.267 105.441 108.800 -0.152 0.000 2.484 13 G HA2 0.142 4.102 3.960 0.001 0.000 0.218 13 G HA3 0.142 4.102 3.960 0.001 0.000 0.218 13 G C 0.996 175.709 174.900 -0.312 0.000 1.130 13 G CA 1.699 46.638 45.100 -0.268 0.000 0.784 13 G HN 0.734 nan 8.290 nan 0.000 0.543 14 Y N 0.919 121.228 120.300 0.014 0.000 2.490 14 Y HA 0.304 4.854 4.550 0.000 0.000 0.281 14 Y C 1.802 177.717 175.900 0.024 0.000 1.174 14 Y CA -0.701 57.409 58.100 0.017 0.000 1.295 14 Y CB -0.108 38.359 38.460 0.012 0.000 1.062 14 Y HN 0.105 nan 8.280 nan 0.000 0.522 15 S N 0.713 116.483 115.700 0.118 0.000 2.533 15 S HA -0.011 4.459 4.470 0.001 0.000 0.282 15 S C 1.249 175.892 174.600 0.071 0.000 1.304 15 S CA -0.506 57.750 58.200 0.094 0.000 1.063 15 S CB 0.778 64.015 63.200 0.062 0.000 0.881 15 S HN 0.329 nan 8.310 nan 0.000 0.493 16 Q N 3.157 123.000 119.800 0.071 0.000 2.137 16 Q HA -0.054 4.286 4.340 0.001 0.000 0.198 16 Q C 2.459 178.482 176.000 0.039 0.000 0.960 16 Q CA 1.658 57.495 55.803 0.057 0.000 0.847 16 Q CB -0.751 28.023 28.738 0.061 0.000 0.915 16 Q HN 0.957 nan 8.270 nan 0.000 0.448 17 S N 0.930 116.643 115.700 0.023 0.000 2.406 17 S HA -0.068 4.402 4.470 0.001 0.000 0.228 17 S C 1.596 176.195 174.600 -0.002 0.000 1.020 17 S CA 0.909 59.108 58.200 -0.001 0.000 0.965 17 S CB -0.101 63.075 63.200 -0.040 0.000 0.798 17 S HN 0.203 nan 8.310 nan 0.000 0.488 18 N N 1.966 120.668 118.700 0.004 0.000 2.171 18 N HA -0.002 4.738 4.740 0.001 0.000 0.184 18 N C 1.970 177.496 175.510 0.027 0.000 1.021 18 N CA 1.359 54.410 53.050 0.001 0.000 0.854 18 N CB -0.559 37.925 38.487 -0.005 0.000 0.994 18 N HN 0.619 nan 8.380 nan 0.000 0.426 19 Q N 0.304 120.127 119.800 0.037 0.000 2.096 19 Q HA -0.044 4.297 4.340 0.001 0.000 0.204 19 Q C 2.055 178.115 176.000 0.100 0.000 0.982 19 Q CA 0.952 56.790 55.803 0.058 0.000 0.850 19 Q CB -0.128 28.638 28.738 0.046 0.000 0.901 19 Q HN 0.351 nan 8.270 nan 0.000 0.422 20 L N -0.158 121.119 121.223 0.090 0.000 2.109 20 L HA -0.139 4.202 4.340 0.001 0.000 0.207 20 L C 2.386 179.375 176.870 0.199 0.000 1.086 20 L CA 0.733 55.658 54.840 0.142 0.000 0.760 20 L CB -0.199 41.916 42.059 0.093 0.000 0.910 20 L HN 0.114 nan 8.230 nan 0.000 0.437 21 S N -0.381 115.382 115.700 0.105 0.000 2.383 21 S HA -0.171 4.299 4.470 0.001 0.000 0.227 21 S C 1.486 176.169 174.600 0.138 0.000 1.026 21 S CA 1.260 59.505 58.200 0.075 0.000 0.981 21 S CB -0.245 62.938 63.200 -0.028 0.000 0.818 21 S HN 0.423 nan 8.310 nan 0.000 0.472 22 D N 0.196 120.669 120.400 0.122 0.000 2.144 22 D HA -0.073 4.568 4.640 0.001 0.000 0.200 22 D C 1.585 177.986 176.300 0.169 0.000 0.978 22 D CA 0.824 54.895 54.000 0.119 0.000 0.833 22 D CB -0.368 40.484 40.800 0.086 0.000 0.961 22 D HN 0.445 nan 8.370 nan 0.000 0.470 23 Y N 0.377 120.737 120.300 0.100 0.000 2.128 23 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 23 Y C 2.143 178.129 175.900 0.145 0.000 1.154 23 Y CA 1.369 59.530 58.100 0.102 0.000 1.149 23 Y CB -0.627 37.887 38.460 0.090 0.000 0.976 23 Y HN -0.029 nan 8.280 nan 0.000 0.505 24 F N -0.519 119.475 119.950 0.072 0.000 2.126 24 F HA -0.257 4.270 4.527 0.000 0.000 0.299 24 F C 2.124 177.931 175.800 0.012 0.000 1.096 24 F CA 1.937 59.953 58.000 0.027 0.000 1.255 24 F CB -0.530 38.504 39.000 0.057 0.000 0.997 24 F HN -0.093 nan 8.300 nan 0.000 0.479 25 V N 0.478 120.575 119.914 0.305 0.000 2.295 25 V HA -0.295 3.825 4.120 0.001 0.000 0.246 25 V C 2.175 178.319 176.094 0.083 0.000 1.049 25 V CA 2.327 64.754 62.300 0.211 0.000 1.024 25 V CB -0.702 31.206 31.823 0.141 0.000 0.648 25 V HN 0.349 nan 8.190 nan 0.000 0.447 26 E N -0.394 119.804 120.200 -0.004 0.000 2.058 26 E HA -0.261 4.089 4.350 0.001 0.000 0.194 26 E C 2.374 178.892 176.600 -0.136 0.000 0.997 26 E CA 1.396 57.758 56.400 -0.065 0.000 0.801 26 E CB -0.158 29.493 29.700 -0.082 0.000 0.746 26 E HN 0.544 nan 8.360 nan 0.000 0.450 27 Q N -0.524 119.106 119.800 -0.284 0.000 2.230 27 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 27 Q C 1.828 177.728 176.000 -0.166 0.000 0.963 27 Q CA 0.732 56.351 55.803 -0.307 0.000 0.866 27 Q CB -0.205 28.238 28.738 -0.492 0.000 0.931 27 Q HN 0.518 nan 8.270 nan 0.000 0.452 28 W N 1.903 123.040 121.300 -0.272 0.000 2.409 28 W HA -0.065 4.595 4.660 0.000 0.000 0.299 28 W C 1.744 178.248 176.519 -0.024 0.000 1.203 28 W CA 0.837 58.112 57.345 -0.116 0.000 1.298 28 W CB 0.081 29.478 29.460 -0.104 0.000 1.127 28 W HN 0.152 nan 8.180 nan 0.000 0.528 29 R N 0.287 120.894 120.500 0.177 0.000 2.103 29 R HA -0.230 4.110 4.340 0.001 0.000 0.242 29 R C 2.021 178.308 176.300 -0.022 0.000 1.142 29 R CA 2.020 58.172 56.100 0.087 0.000 0.960 29 R CB -0.634 29.703 30.300 0.061 0.000 0.858 29 R HN 0.198 nan 8.270 nan 0.000 0.439 30 E N 0.603 120.755 120.200 -0.079 0.000 2.017 30 E HA -0.164 4.186 4.350 0.001 0.000 0.193 30 E C 1.702 178.180 176.600 -0.205 0.000 0.997 30 E CA 1.307 57.632 56.400 -0.126 0.000 0.804 30 E CB 0.276 29.893 29.700 -0.139 0.000 0.757 30 E HN 0.022 nan 8.360 nan 0.000 0.448 31 K N -0.302 119.901 120.400 -0.329 0.000 2.186 31 K HA 0.013 4.333 4.320 0.001 0.000 0.202 31 K C 0.387 176.521 176.600 -0.777 0.000 1.052 31 K CA 0.922 56.867 56.287 -0.571 0.000 0.965 31 K CB 0.091 32.144 32.500 -0.744 0.000 0.746 31 K HN 0.310 nan 8.250 nan 0.000 0.457 32 H N 0.434 119.257 119.070 -0.411 0.000 2.340 32 H HA 0.182 4.739 4.556 0.001 0.000 0.233 32 H C 0.548 175.794 175.328 -0.137 0.000 1.435 32 H CA -0.131 55.695 56.048 -0.369 0.000 1.389 32 H CB 0.622 29.936 29.762 -0.747 0.000 1.491 32 H HN 0.078 nan 8.280 nan 0.000 0.518 33 S N 0.051 115.735 115.700 -0.026 0.000 2.522 33 S HA 0.010 4.481 4.470 0.001 0.000 0.227 33 S C 1.970 176.601 174.600 0.052 0.000 0.986 33 S CA 0.396 58.606 58.200 0.017 0.000 0.929 33 S CB 0.230 63.419 63.200 -0.019 0.000 0.769 33 S HN 0.448 nan 8.310 nan 0.000 0.529 34 A N 1.051 123.906 122.820 0.059 0.000 2.123 34 A HA 0.207 4.527 4.320 0.001 0.000 0.214 34 A C 0.411 178.054 177.584 0.099 0.000 1.152 34 A CA 0.096 52.171 52.037 0.064 0.000 0.728 34 A CB -0.252 18.776 19.000 0.048 0.000 0.814 34 A HN 0.440 nan 8.150 nan 0.000 0.464 35 D N 1.084 121.580 120.400 0.161 0.000 2.362 35 D HA 0.337 4.977 4.640 0.001 0.000 0.242 35 D C -0.053 176.353 176.300 0.177 0.000 1.132 35 D CA 0.225 54.353 54.000 0.214 0.000 0.907 35 D CB 0.564 41.615 40.800 0.419 0.000 1.195 35 D HN 0.398 nan 8.370 nan 0.000 0.429 36 E N 0.500 120.782 120.200 0.137 0.000 2.266 36 E HA 0.520 4.870 4.350 0.001 0.000 0.277 36 E C -0.297 176.376 176.600 0.121 0.000 1.018 36 E CA -0.497 55.969 56.400 0.110 0.000 0.840 36 E CB 1.539 31.282 29.700 0.073 0.000 1.082 36 E HN 0.288 nan 8.360 nan 0.000 0.395 37 I N 1.856 122.488 120.570 0.103 0.000 2.499 37 I HA 0.250 4.420 4.170 0.001 0.000 0.288 37 I C -0.656 175.491 176.117 0.050 0.000 1.048 37 I CA -0.653 60.684 61.300 0.062 0.000 1.062 37 I CB 2.195 40.228 38.000 0.056 0.000 1.238 37 I HN 0.373 nan 8.210 nan 0.000 0.426 38 T N 5.391 119.947 114.554 0.002 0.000 2.779 38 T HA 0.493 4.844 4.350 0.001 0.000 0.280 38 T C -0.256 174.368 174.700 -0.126 0.000 0.987 38 T CA -0.495 61.581 62.100 -0.041 0.000 0.966 38 T CB 1.950 70.788 68.868 -0.049 0.000 0.933 38 T HN 0.192 nan 8.240 nan 0.000 0.442 39 V N 4.067 123.931 119.914 -0.084 0.000 2.384 39 V HA 0.537 4.657 4.120 0.001 0.000 0.287 39 V C 0.202 176.237 176.094 -0.098 0.000 1.020 39 V CA -0.925 61.313 62.300 -0.103 0.000 0.850 39 V CB 1.411 33.193 31.823 -0.069 0.000 0.987 39 V HN 0.716 nan 8.190 nan 0.000 0.436 40 R N 2.941 123.361 120.500 -0.133 0.000 2.343 40 R HA 0.369 4.709 4.340 0.001 0.000 0.320 40 R C -1.057 175.163 176.300 -0.134 0.000 0.956 40 R CA -0.542 55.487 56.100 -0.119 0.000 0.836 40 R CB 1.103 31.323 30.300 -0.134 0.000 1.151 40 R HN 0.752 nan 8.270 nan 0.000 0.450 41 D N 5.708 126.052 120.400 -0.094 0.000 2.428 41 D HA 0.098 4.738 4.640 0.001 0.000 0.221 41 D C 0.904 177.156 176.300 -0.080 0.000 1.123 41 D CA -0.272 53.675 54.000 -0.089 0.000 0.869 41 D CB 1.121 41.885 40.800 -0.060 0.000 1.032 41 D HN 0.622 nan 8.370 nan 0.000 0.506 42 L N 2.685 123.843 121.223 -0.109 0.000 2.465 42 L HA 0.027 4.367 4.340 0.001 0.000 0.224 42 L C 2.168 179.008 176.870 -0.051 0.000 1.145 42 L CA 0.467 55.254 54.840 -0.089 0.000 0.834 42 L CB -0.084 41.887 42.059 -0.147 0.000 0.944 42 L HN 0.373 nan 8.230 nan 0.000 0.451 43 A N 0.085 122.879 122.820 -0.043 0.000 1.887 43 A HA 0.138 4.459 4.320 0.001 0.000 0.212 43 A C 2.475 180.050 177.584 -0.016 0.000 1.198 43 A CA 0.991 53.016 52.037 -0.020 0.000 0.628 43 A CB -0.486 18.509 19.000 -0.008 0.000 0.847 43 A HN 0.278 nan 8.150 nan 0.000 0.449 44 A N -0.256 122.551 122.820 -0.022 0.000 2.066 44 A HA 0.005 4.325 4.320 0.001 0.000 0.218 44 A C 0.556 178.131 177.584 -0.014 0.000 1.157 44 A CA 1.172 53.198 52.037 -0.017 0.000 0.670 44 A CB -0.431 18.557 19.000 -0.021 0.000 0.804 44 A HN 0.578 nan 8.150 nan 0.000 0.453 45 N N 0.228 118.918 118.700 -0.016 0.000 2.790 45 N HA 0.352 5.092 4.740 0.001 0.000 0.256 45 N C -3.185 172.324 175.510 -0.001 0.000 1.409 45 N CA -1.032 52.014 53.050 -0.008 0.000 0.799 45 N CB 1.156 39.638 38.487 -0.009 0.000 1.170 45 N HN 0.087 nan 8.380 nan 0.000 0.507 46 P HA 0.115 nan 4.420 nan 0.000 0.268 46 P C -0.325 176.987 177.300 0.019 0.000 1.205 46 P CA -0.139 62.965 63.100 0.006 0.000 0.771 46 P CB 0.784 32.486 31.700 0.004 0.000 0.858 47 I N 4.762 125.350 120.570 0.029 0.000 2.396 47 I HA 0.269 4.439 4.170 0.001 0.000 0.292 47 I C -1.719 174.416 176.117 0.031 0.000 0.999 47 I CA -3.123 58.203 61.300 0.044 0.000 1.310 47 I CB 0.143 38.187 38.000 0.074 0.000 1.404 47 I HN 0.250 nan 8.210 nan 0.000 0.496 48 P HA 0.144 nan 4.420 nan 0.000 0.274 48 P C -0.308 177.007 177.300 0.025 0.000 1.237 48 P CA -0.310 62.804 63.100 0.023 0.000 0.793 48 P CB 0.883 32.596 31.700 0.022 0.000 0.977 49 V N 2.472 122.399 119.914 0.021 0.000 2.763 49 V HA -0.122 3.998 4.120 0.001 0.000 0.306 49 V C 1.125 177.236 176.094 0.027 0.000 1.059 49 V CA 0.056 62.369 62.300 0.022 0.000 1.138 49 V CB 0.055 31.888 31.823 0.017 0.000 0.940 49 V HN 0.418 nan 8.190 nan 0.000 0.489 50 L N 6.478 127.721 121.223 0.033 0.000 2.407 50 L HA 0.339 4.680 4.340 0.001 0.000 0.282 50 L C 0.103 176.993 176.870 0.033 0.000 1.110 50 L CA 0.233 55.096 54.840 0.038 0.000 0.863 50 L CB 0.043 42.132 42.059 0.051 0.000 1.207 50 L HN 0.899 nan 8.230 nan 0.000 0.454 51 D N 2.505 122.923 120.400 0.029 0.000 2.592 51 D HA 0.351 4.991 4.640 0.001 0.000 0.259 51 D C 1.019 177.335 176.300 0.027 0.000 1.144 51 D CA -0.203 53.812 54.000 0.025 0.000 1.080 51 D CB 0.654 41.466 40.800 0.020 0.000 1.225 51 D HN 0.346 nan 8.370 nan 0.000 0.619 52 G N -1.137 107.677 108.800 0.023 0.000 2.509 52 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 52 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 52 G C 1.129 176.042 174.900 0.022 0.000 1.124 52 G CA 0.904 46.018 45.100 0.023 0.000 0.776 52 G HN 0.653 nan 8.290 nan 0.000 0.547 53 E N -0.088 120.124 120.200 0.021 0.000 2.057 53 E HA 0.067 4.417 4.350 0.001 0.000 0.190 53 E C 2.386 179.000 176.600 0.022 0.000 0.969 53 E CA -0.033 56.378 56.400 0.019 0.000 0.812 53 E CB -0.162 29.548 29.700 0.016 0.000 0.777 53 E HN 0.361 nan 8.360 nan 0.000 0.455 54 L N 0.941 122.179 121.223 0.024 0.000 2.141 54 L HA -0.107 4.234 4.340 0.001 0.000 0.209 54 L C 2.626 179.516 176.870 0.033 0.000 1.094 54 L CA 0.464 55.321 54.840 0.027 0.000 0.763 54 L CB -0.410 41.665 42.059 0.028 0.000 0.908 54 L HN 0.167 nan 8.230 nan 0.000 0.437 55 V N 0.793 120.730 119.914 0.038 0.000 2.469 55 V HA -0.210 3.910 4.120 0.001 0.000 0.251 55 V C 2.397 178.517 176.094 0.043 0.000 1.064 55 V CA 2.084 64.412 62.300 0.047 0.000 1.066 55 V CB -0.539 31.314 31.823 0.051 0.000 0.667 55 V HN 0.532 nan 8.190 nan 0.000 0.461 56 G N -0.826 107.994 108.800 0.034 0.000 2.450 56 G HA2 -0.220 3.740 3.960 0.001 0.000 0.220 56 G HA3 -0.220 3.740 3.960 0.001 0.000 0.220 56 G C 1.721 176.636 174.900 0.026 0.000 1.130 56 G CA 0.918 46.035 45.100 0.029 0.000 0.760 56 G HN 0.732 nan 8.290 nan 0.000 0.557 57 A N 0.479 123.314 122.820 0.025 0.000 2.015 57 A HA 0.176 4.497 4.320 0.001 0.000 0.219 57 A C 2.143 179.740 177.584 0.022 0.000 1.163 57 A CA 0.854 52.904 52.037 0.021 0.000 0.646 57 A CB -0.229 18.784 19.000 0.021 0.000 0.806 57 A HN 0.372 nan 8.150 nan 0.000 0.448 58 L N -1.496 119.745 121.223 0.030 0.000 2.612 58 L HA 0.236 4.576 4.340 0.001 0.000 0.230 58 L C 1.118 178.005 176.870 0.029 0.000 1.140 58 L CA -0.003 54.856 54.840 0.032 0.000 0.896 58 L CB -0.344 41.746 42.059 0.052 0.000 1.065 58 L HN 0.368 nan 8.230 nan 0.000 0.447 64 P HA 0.633 nan 4.420 nan 0.000 0.272 64 P C -1.215 176.089 177.300 0.007 0.000 1.223 64 P CA -0.077 63.026 63.100 0.006 0.000 0.784 64 P CB 0.260 31.963 31.700 0.005 0.000 0.923 65 L N 0.886 122.113 121.223 0.007 0.000 2.334 65 L HA 0.400 4.740 4.340 0.001 0.000 0.276 65 L C 1.040 177.915 176.870 0.008 0.000 1.014 65 L CA -0.903 53.942 54.840 0.008 0.000 0.815 65 L CB 1.817 43.881 42.059 0.009 0.000 1.268 65 L HN 0.550 nan 8.230 nan 0.000 0.428 66 T N -0.918 113.641 114.554 0.009 0.000 2.734 66 T HA 0.128 4.478 4.350 0.001 0.000 0.314 66 T C -1.846 172.859 174.700 0.009 0.000 1.057 66 T CA -1.092 61.013 62.100 0.009 0.000 1.047 66 T CB 0.697 69.571 68.868 0.010 0.000 0.991 66 T HN 0.352 nan 8.240 nan 0.000 0.540 67 P HA -0.105 nan 4.420 nan 0.000 0.214 67 P C 1.795 179.101 177.300 0.010 0.000 1.163 67 P CA 1.332 64.437 63.100 0.008 0.000 0.889 67 P CB 0.010 31.715 31.700 0.008 0.000 0.790 68 R N -0.513 119.994 120.500 0.010 0.000 2.091 68 R HA -0.164 4.176 4.340 0.001 0.000 0.238 68 R C 2.538 178.846 176.300 0.014 0.000 1.136 68 R CA 1.522 57.630 56.100 0.012 0.000 0.959 68 R CB -0.672 29.635 30.300 0.013 0.000 0.856 68 R HN 0.364 nan 8.270 nan 0.000 0.437 69 Q N 0.372 120.180 119.800 0.013 0.000 2.096 69 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 69 Q C 2.173 178.181 176.000 0.013 0.000 0.982 69 Q CA 1.562 57.373 55.803 0.015 0.000 0.850 69 Q CB -0.042 28.705 28.738 0.014 0.000 0.901 69 Q HN 0.463 nan 8.270 nan 0.000 0.422 70 Q N 0.347 120.154 119.800 0.011 0.000 2.124 70 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 70 Q C 1.856 177.863 176.000 0.011 0.000 0.977 70 Q CA 1.228 57.037 55.803 0.010 0.000 0.850 70 Q CB 0.059 28.802 28.738 0.009 0.000 0.901 70 Q HN 0.434 nan 8.270 nan 0.000 0.429 71 E N 0.496 120.703 120.200 0.012 0.000 2.047 71 E HA -0.150 4.201 4.350 0.001 0.000 0.191 71 E C 2.041 178.650 176.600 0.016 0.000 0.987 71 E CA 0.844 57.252 56.400 0.014 0.000 0.799 71 E CB -0.144 29.564 29.700 0.013 0.000 0.752 71 E HN 0.332 nan 8.360 nan 0.000 0.449 72 A N 1.478 124.308 122.820 0.017 0.000 1.908 72 A HA -0.188 4.133 4.320 0.001 0.000 0.218 72 A C 2.195 179.790 177.584 0.018 0.000 1.181 72 A CA 1.145 53.194 52.037 0.020 0.000 0.627 72 A CB -0.548 18.465 19.000 0.021 0.000 0.818 72 A HN 0.210 nan 8.150 nan 0.000 0.445 73 L N -0.322 120.910 121.223 0.016 0.000 2.027 73 L HA -0.031 4.309 4.340 0.001 0.000 0.206 73 L C 2.699 179.577 176.870 0.012 0.000 1.074 73 L CA 2.179 57.027 54.840 0.013 0.000 0.745 73 L CB -0.814 41.252 42.059 0.011 0.000 0.898 73 L HN 0.338 nan 8.230 nan 0.000 0.433 74 A N -0.752 122.075 122.820 0.013 0.000 1.933 74 A HA -0.207 4.113 4.320 0.001 0.000 0.218 74 A C 2.230 179.824 177.584 0.017 0.000 1.175 74 A CA 1.970 54.015 52.037 0.013 0.000 0.628 74 A CB -0.974 18.033 19.000 0.013 0.000 0.814 74 A HN 0.484 nan 8.150 nan 0.000 0.444 75 L N -0.502 120.733 121.223 0.020 0.000 2.072 75 L HA -0.040 4.300 4.340 0.001 0.000 0.205 75 L C 2.560 179.444 176.870 0.023 0.000 1.079 75 L CA 2.446 57.302 54.840 0.026 0.000 0.752 75 L CB -0.795 41.281 42.059 0.028 0.000 0.906 75 L HN 0.331 nan 8.230 nan 0.000 0.436 76 S N -0.630 115.079 115.700 0.015 0.000 2.348 76 S HA -0.205 4.265 4.470 0.001 0.000 0.221 76 S C 1.713 176.315 174.600 0.004 0.000 1.033 76 S CA 1.621 59.824 58.200 0.005 0.000 1.010 76 S CB -0.441 62.763 63.200 0.007 0.000 0.891 76 S HN 0.596 nan 8.310 nan 0.000 0.442 77 D N 0.913 121.318 120.400 0.008 0.000 2.149 77 D HA -0.117 4.523 4.640 0.001 0.000 0.198 77 D C 1.946 178.256 176.300 0.017 0.000 0.990 77 D CA 1.194 55.199 54.000 0.008 0.000 0.839 77 D CB -0.481 40.323 40.800 0.006 0.000 0.948 77 D HN 0.716 nan 8.370 nan 0.000 0.460 78 E N 0.625 120.840 120.200 0.025 0.000 2.031 78 E HA -0.142 4.208 4.350 0.001 0.000 0.193 78 E C 2.314 178.947 176.600 0.055 0.000 0.994 78 E CA 0.573 56.996 56.400 0.038 0.000 0.800 78 E CB -0.147 29.577 29.700 0.039 0.000 0.752 78 E HN 0.196 nan 8.360 nan 0.000 0.447 79 L N 0.638 121.895 121.223 0.057 0.000 2.079 79 L HA -0.197 4.143 4.340 0.001 0.000 0.210 79 L C 2.624 179.534 176.870 0.066 0.000 1.081 79 L CA 0.999 55.890 54.840 0.086 0.000 0.752 79 L CB -0.350 41.732 42.059 0.040 0.000 0.896 79 L HN 0.286 nan 8.230 nan 0.000 0.433 80 I N -0.430 120.155 120.570 0.024 0.000 2.286 80 I HA -0.221 3.949 4.170 0.001 0.000 0.245 80 I C 2.804 178.945 176.117 0.040 0.000 1.104 80 I CA 0.966 62.277 61.300 0.019 0.000 1.397 80 I CB -0.361 37.637 38.000 -0.003 0.000 1.072 80 I HN 0.174 nan 8.210 nan 0.000 0.417 81 A N 0.392 123.235 122.820 0.038 0.000 1.883 81 A HA -0.298 4.022 4.320 0.001 0.000 0.217 81 A C 2.292 179.922 177.584 0.077 0.000 1.186 81 A CA 2.128 54.190 52.037 0.042 0.000 0.624 81 A CB -0.738 18.281 19.000 0.032 0.000 0.822 81 A HN 0.499 nan 8.150 nan 0.000 0.444 82 E N -0.676 119.589 120.200 0.108 0.000 2.058 82 E HA -0.229 4.121 4.350 0.001 0.000 0.194 82 E C 1.929 178.673 176.600 0.240 0.000 0.997 82 E CA 1.486 57.996 56.400 0.182 0.000 0.801 82 E CB -0.229 29.561 29.700 0.150 0.000 0.746 82 E HN 0.443 nan 8.360 nan 0.000 0.450 83 L N 1.422 122.744 121.223 0.166 0.000 2.012 83 L HA -0.175 4.166 4.340 0.001 0.000 0.210 83 L C 2.011 178.957 176.870 0.126 0.000 1.073 83 L CA 1.925 56.856 54.840 0.152 0.000 0.748 83 L CB -0.223 41.924 42.059 0.146 0.000 0.891 83 L HN -0.022 nan 8.230 nan 0.000 0.431 84 K N -0.901 119.551 120.400 0.086 0.000 2.288 84 K HA 0.056 4.377 4.320 0.001 0.000 0.201 84 K C 1.849 178.470 176.600 0.036 0.000 1.048 84 K CA 0.807 57.122 56.287 0.046 0.000 0.956 84 K CB -0.153 32.358 32.500 0.018 0.000 0.746 84 K HN 0.456 nan 8.250 nan 0.000 0.461 85 A N 0.608 123.458 122.820 0.051 0.000 2.169 85 A HA 0.003 4.324 4.320 0.001 0.000 0.212 85 A C 0.058 177.532 177.584 -0.184 0.000 1.153 85 A CA 0.539 52.542 52.037 -0.058 0.000 0.756 85 A CB -0.179 18.767 19.000 -0.089 0.000 0.813 85 A HN 0.192 nan 8.150 nan 0.000 0.471 86 H N -1.246 117.817 119.070 -0.012 0.000 2.567 86 H HA 0.406 4.962 4.556 0.001 0.000 0.345 86 H C 0.086 175.394 175.328 -0.034 0.000 1.169 86 H CA -0.528 55.504 56.048 -0.027 0.000 1.227 86 H CB 1.303 31.039 29.762 -0.044 0.000 1.607 86 H HN 0.116 nan 8.280 nan 0.000 0.534 87 D N 0.721 121.167 120.400 0.076 0.000 2.338 87 D HA 0.038 4.679 4.640 0.001 0.000 0.224 87 D C -0.137 176.159 176.300 -0.007 0.000 0.967 87 D CA 0.757 54.772 54.000 0.025 0.000 0.896 87 D CB 0.832 41.647 40.800 0.025 0.000 1.028 87 D HN 0.085 nan 8.370 nan 0.000 0.493 88 V N 3.147 123.029 119.914 -0.054 0.000 2.378 88 V HA 0.234 4.354 4.120 0.001 0.000 0.288 88 V C -0.339 175.639 176.094 -0.192 0.000 1.016 88 V CA -0.613 61.600 62.300 -0.144 0.000 0.840 88 V CB 2.246 33.900 31.823 -0.282 0.000 0.994 88 V HN 0.004 nan 8.190 nan 0.000 0.431 89 I N 6.050 126.514 120.570 -0.177 0.000 2.328 89 I HA 0.398 4.568 4.170 0.001 0.000 0.287 89 I C -0.072 175.879 176.117 -0.277 0.000 1.012 89 I CA -0.564 60.620 61.300 -0.193 0.000 1.195 89 I CB 1.497 39.438 38.000 -0.099 0.000 1.350 89 I HN 0.228 nan 8.210 nan 0.000 0.464 90 V N 7.770 127.458 119.914 -0.377 0.000 2.394 90 V HA 0.471 4.592 4.120 0.001 0.000 0.282 90 V C 0.247 176.135 176.094 -0.343 0.000 1.031 90 V CA -0.458 61.559 62.300 -0.472 0.000 0.881 90 V CB 1.911 33.267 31.823 -0.780 0.000 0.982 90 V HN 0.429 nan 8.190 nan 0.000 0.451 91 I N 4.235 124.635 120.570 -0.284 0.000 2.411 91 I HA 0.577 4.748 4.170 0.001 0.000 0.284 91 I C 0.433 176.430 176.117 -0.201 0.000 1.012 91 I CA -0.602 60.567 61.300 -0.218 0.000 1.119 91 I CB 1.725 39.650 38.000 -0.124 0.000 1.261 91 I HN 0.639 nan 8.210 nan 0.000 0.448 92 A N 5.341 128.042 122.820 -0.198 0.000 2.347 92 A HA 0.710 5.031 4.320 0.001 0.000 0.287 92 A C 0.399 177.888 177.584 -0.159 0.000 1.199 92 A CA -0.231 51.710 52.037 -0.160 0.000 0.851 92 A CB 0.234 19.151 19.000 -0.139 0.000 1.118 92 A HN 0.850 nan 8.150 nan 0.000 0.525 93 A N 5.607 128.344 122.820 -0.137 0.000 3.159 93 A HA 0.629 4.949 4.320 0.001 0.000 0.330 93 A C -2.686 174.797 177.584 -0.170 0.000 1.032 93 A CA -1.412 50.543 52.037 -0.137 0.000 0.841 93 A CB 0.213 19.181 19.000 -0.054 0.000 1.093 93 A HN 0.608 nan 8.150 nan 0.000 0.478 94 P HA 0.038 nan 4.420 nan 0.000 0.266 94 P C -0.137 176.855 177.300 -0.513 0.000 1.195 94 P CA 0.133 63.002 63.100 -0.385 0.000 0.768 94 P CB 0.607 31.986 31.700 -0.535 0.000 0.838 95 M N 3.933 123.319 119.600 -0.356 0.000 2.120 95 M HA 0.281 4.762 4.480 0.001 0.000 0.354 95 M C -1.459 174.682 176.300 -0.265 0.000 1.287 95 M CA -0.247 54.891 55.300 -0.269 0.000 1.103 95 M CB 0.095 32.608 32.600 -0.145 0.000 1.623 95 M HN 0.200 nan 8.290 nan 0.000 0.471 96 Y N 3.811 124.052 120.300 -0.099 0.000 2.350 96 Y HA 0.352 4.902 4.550 0.001 0.000 0.338 96 Y C 0.249 176.070 175.900 -0.132 0.000 0.961 96 Y CA -1.460 56.569 58.100 -0.117 0.000 1.100 96 Y CB 1.077 39.491 38.460 -0.076 0.000 1.179 96 Y HN 0.810 nan 8.280 nan 0.000 0.454 97 N N 3.650 122.329 118.700 -0.035 0.000 2.707 97 N HA -0.271 4.470 4.740 0.001 0.000 0.253 97 N C -0.275 175.265 175.510 0.050 0.000 0.998 97 N CA 1.385 54.396 53.050 -0.065 0.000 0.751 97 N CB -1.288 37.225 38.487 0.044 0.000 0.920 97 N HN 0.850 nan 8.380 nan 0.000 0.539 98 F N -3.335 116.594 119.950 -0.035 0.000 2.973 98 F HA -0.318 4.210 4.527 0.001 0.000 0.299 98 F C 0.859 176.608 175.800 -0.085 0.000 0.737 98 F CA 1.318 59.264 58.000 -0.089 0.000 1.151 98 F CB -1.918 37.030 39.000 -0.085 0.000 1.440 98 F HN 0.445 nan 8.300 nan 0.000 0.367 99 N N -0.485 118.236 118.700 0.036 0.000 2.469 99 N HA 0.730 5.471 4.740 0.001 0.000 0.286 99 N C 0.162 175.644 175.510 -0.045 0.000 1.275 99 N CA -0.819 52.214 53.050 -0.029 0.000 0.790 99 N CB 1.484 39.946 38.487 -0.043 0.000 1.446 99 N HN 0.156 nan 8.380 nan 0.000 0.501 100 I N -0.653 119.893 120.570 -0.040 0.000 3.381 100 I HA 0.195 4.365 4.170 0.001 0.000 0.275 100 I C 0.607 176.682 176.117 -0.069 0.000 1.252 100 I CA -0.665 60.602 61.300 -0.054 0.000 1.292 100 I CB 0.400 38.430 38.000 0.049 0.000 1.396 100 I HN 0.425 nan 8.210 nan 0.000 0.637 101 S N 1.626 117.255 115.700 -0.118 0.000 2.576 101 S HA 0.144 4.614 4.470 0.001 0.000 0.276 101 S C 0.912 175.514 174.600 0.003 0.000 1.339 101 S CA -0.141 58.076 58.200 0.028 0.000 1.039 101 S CB 1.120 64.342 63.200 0.038 0.000 0.902 101 S HN 0.739 nan 8.310 nan 0.000 0.516 102 T N 2.793 117.375 114.554 0.047 0.000 2.881 102 T HA -0.111 4.240 4.350 0.001 0.000 0.270 102 T C 1.702 176.391 174.700 -0.018 0.000 1.068 102 T CA 1.743 63.847 62.100 0.007 0.000 1.131 102 T CB -0.361 68.517 68.868 0.018 0.000 0.871 102 T HN 0.693 nan 8.240 nan 0.000 0.479 103 Q N 0.507 120.298 119.800 -0.014 0.000 2.124 103 Q HA 0.035 4.376 4.340 0.001 0.000 0.202 103 Q C 2.149 178.088 176.000 -0.102 0.000 0.977 103 Q CA 0.851 56.630 55.803 -0.039 0.000 0.850 103 Q CB -0.467 28.255 28.738 -0.027 0.000 0.901 103 Q HN 0.347 nan 8.270 nan 0.000 0.429 104 L N 0.524 121.638 121.223 -0.182 0.000 2.095 104 L HA -0.060 4.281 4.340 0.001 0.000 0.204 104 L C 1.979 178.567 176.870 -0.470 0.000 1.080 104 L CA 1.786 56.400 54.840 -0.376 0.000 0.759 104 L CB -0.454 41.334 42.059 -0.452 0.000 0.914 104 L HN 0.063 nan 8.230 nan 0.000 0.439 105 K N -0.510 119.729 120.400 -0.268 0.000 2.044 105 K HA -0.224 4.096 4.320 0.001 0.000 0.210 105 K C 1.853 178.432 176.600 -0.035 0.000 1.049 105 K CA 1.802 58.014 56.287 -0.125 0.000 0.927 105 K CB -0.081 32.404 32.500 -0.026 0.000 0.713 105 K HN 0.380 nan 8.250 nan 0.000 0.443 106 N N -0.048 118.642 118.700 -0.017 0.000 2.223 106 N HA -0.190 4.550 4.740 0.001 0.000 0.185 106 N C 1.512 177.063 175.510 0.068 0.000 1.016 106 N CA 1.082 54.151 53.050 0.032 0.000 0.863 106 N CB -0.453 38.051 38.487 0.028 0.000 0.983 106 N HN 0.336 nan 8.380 nan 0.000 0.429 107 Y N 0.720 120.973 120.300 -0.079 0.000 2.145 107 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 107 Y C 1.891 177.868 175.900 0.129 0.000 1.145 107 Y CA 1.470 59.553 58.100 -0.028 0.000 1.148 107 Y CB -0.440 37.943 38.460 -0.129 0.000 0.981 107 Y HN -0.147 nan 8.280 nan 0.000 0.507 108 F N 1.060 121.001 119.950 -0.015 0.000 2.126 108 F HA -0.212 4.316 4.527 0.001 0.000 0.299 108 F C 2.215 178.008 175.800 -0.012 0.000 1.096 108 F CA 1.574 59.494 58.000 -0.132 0.000 1.255 108 F CB -1.225 37.460 39.000 -0.524 0.000 0.997 108 F HN 0.154 nan 8.300 nan 0.000 0.479 109 D N -0.415 120.098 120.400 0.188 0.000 2.263 109 D HA -0.101 4.539 4.640 0.001 0.000 0.208 109 D C 2.220 178.586 176.300 0.111 0.000 0.971 109 D CA 0.732 54.821 54.000 0.148 0.000 0.867 109 D CB -0.155 40.707 40.800 0.104 0.000 0.929 109 D HN 0.153 nan 8.370 nan 0.000 0.492 110 L N -0.383 120.874 121.223 0.057 0.000 2.477 110 L HA 0.038 4.378 4.340 0.001 0.000 0.220 110 L C 2.052 178.917 176.870 -0.008 0.000 1.106 110 L CA 0.540 55.392 54.840 0.019 0.000 0.851 110 L CB 0.209 42.263 42.059 -0.008 0.000 0.994 110 L HN -0.116 nan 8.230 nan 0.000 0.462 111 V N -0.723 119.174 119.914 -0.028 0.000 2.825 111 V HA 0.197 4.318 4.120 0.001 0.000 0.246 111 V C 1.223 177.381 176.094 0.107 0.000 1.068 111 V CA 0.582 62.861 62.300 -0.035 0.000 1.088 111 V CB -0.257 31.446 31.823 -0.200 0.000 0.733 111 V HN 0.296 nan 8.190 nan 0.000 0.468 112 A N 1.604 124.563 122.820 0.231 0.000 2.395 112 A HA 0.568 4.888 4.320 0.001 0.000 0.286 112 A C 0.249 178.028 177.584 0.325 0.000 1.193 112 A CA 0.156 52.372 52.037 0.298 0.000 0.852 112 A CB -0.225 18.987 19.000 0.354 0.000 1.118 112 A HN 0.503 nan 8.150 nan 0.000 0.524 113 R N 1.921 122.597 120.500 0.293 0.000 2.522 113 R HA 0.481 4.822 4.340 0.001 0.000 0.283 113 R C -0.465 175.647 176.300 -0.312 0.000 1.074 113 R CA -0.511 55.641 56.100 0.086 0.000 0.925 113 R CB 2.119 32.426 30.300 0.012 0.000 1.205 113 R HN 0.850 nan 8.270 nan 0.000 0.436 114 A N 1.175 123.677 122.820 -0.531 0.000 2.520 114 A HA 0.422 4.742 4.320 0.001 0.000 0.245 114 A C 1.296 178.562 177.584 -0.530 0.000 1.072 114 A CA 1.134 52.576 52.037 -0.991 0.000 0.761 114 A CB -0.203 18.511 19.000 -0.478 0.000 1.004 114 A HN 1.047 nan 8.150 nan 0.000 0.499 115 G N 0.830 109.297 108.800 -0.555 0.000 2.162 115 G HA2 -0.205 3.755 3.960 0.001 0.000 0.260 115 G HA3 -0.205 3.755 3.960 0.001 0.000 0.260 115 G C 0.545 175.311 174.900 -0.224 0.000 0.976 115 G CA 0.725 45.648 45.100 -0.296 0.000 0.655 115 G HN 1.409 nan 8.290 nan 0.000 0.533 116 V N -0.742 119.020 119.914 -0.252 0.000 3.415 116 V HA 0.158 4.278 4.120 0.001 0.000 0.204 116 V C 2.324 178.341 176.094 -0.128 0.000 1.365 116 V CA 2.303 64.513 62.300 -0.149 0.000 1.310 116 V CB 0.276 32.036 31.823 -0.104 0.000 1.231 116 V HN 0.693 nan 8.190 nan 0.000 0.538 117 T N -0.943 113.537 114.554 -0.122 0.000 2.990 117 T HA 0.346 4.696 4.350 0.001 0.000 0.250 117 T C 0.159 174.829 174.700 -0.051 0.000 1.041 117 T CA 0.309 62.374 62.100 -0.059 0.000 1.010 117 T CB 0.056 68.929 68.868 0.008 0.000 1.003 117 T HN 0.437 nan 8.240 nan 0.000 0.499 118 F N 0.766 120.548 119.950 -0.280 0.000 2.726 118 F HA 0.868 5.395 4.527 0.001 0.000 0.324 118 F C -1.198 174.374 175.800 -0.379 0.000 1.140 118 F CA -1.688 56.053 58.000 -0.432 0.000 0.964 118 F CB 1.364 39.922 39.000 -0.737 0.000 1.399 118 F HN 0.204 nan 8.300 nan 0.000 0.491 119 R N -0.066 120.210 120.500 -0.373 0.000 2.690 119 R HA 0.488 4.829 4.340 0.001 0.000 0.269 119 R C -2.553 173.586 176.300 -0.269 0.000 1.037 119 R CA -1.036 54.799 56.100 -0.441 0.000 0.877 119 R CB 1.006 31.155 30.300 -0.251 0.000 1.255 119 R HN 0.711 nan 8.270 nan 0.000 0.467 120 Y N 0.710 121.026 120.300 0.027 0.000 2.308 120 Y HA 0.552 5.102 4.550 0.001 0.000 0.329 120 Y C 0.651 176.562 175.900 0.019 0.000 1.111 120 Y CA 0.090 58.229 58.100 0.064 0.000 1.179 120 Y CB 2.029 40.537 38.460 0.080 0.000 1.201 120 Y HN 0.855 nan 8.280 nan 0.000 0.483 121 T N -2.241 112.413 114.554 0.167 0.000 2.812 121 T HA 0.238 4.589 4.350 0.001 0.000 0.294 121 T C 0.445 175.193 174.700 0.080 0.000 1.159 121 T CA -0.933 61.220 62.100 0.090 0.000 1.008 121 T CB 1.859 70.751 68.868 0.039 0.000 1.289 121 T HN 0.597 nan 8.240 nan 0.000 0.514 122 E N 0.026 120.256 120.200 0.050 0.000 2.418 122 E HA -0.079 4.271 4.350 0.001 0.000 0.197 122 E C 1.088 177.709 176.600 0.036 0.000 1.026 122 E CA 0.419 56.843 56.400 0.040 0.000 0.862 122 E CB -0.032 29.684 29.700 0.026 0.000 0.799 122 E HN 0.632 nan 8.360 nan 0.000 0.518 123 N N -0.120 118.600 118.700 0.033 0.000 2.336 123 N HA 0.024 4.764 4.740 0.001 0.000 0.189 123 N C 0.246 175.778 175.510 0.037 0.000 1.113 123 N CA 0.677 53.743 53.050 0.027 0.000 0.858 123 N CB 0.641 39.137 38.487 0.015 0.000 0.970 123 N HN 0.157 nan 8.380 nan 0.000 0.471 124 G N 0.801 109.636 108.800 0.059 0.000 2.408 124 G HA2 -0.130 3.830 3.960 0.001 0.000 0.682 124 G HA3 -0.130 3.830 3.960 0.001 0.000 0.682 124 G C -3.184 171.777 174.900 0.102 0.000 1.303 124 G CA -1.042 44.110 45.100 0.085 0.000 0.966 124 G HN 0.000 nan 8.290 nan 0.000 0.560 125 P HA 0.411 nan 4.420 nan 0.000 0.272 125 P C -0.551 176.690 177.300 -0.098 0.000 1.223 125 P CA 0.104 63.244 63.100 0.067 0.000 0.784 125 P CB 1.078 32.895 31.700 0.196 0.000 0.923 126 E N 0.920 120.994 120.200 -0.210 0.000 2.291 126 E HA 0.422 4.772 4.350 0.001 0.000 0.276 126 E C -0.634 175.791 176.600 -0.292 0.000 0.896 126 E CA -0.778 55.497 56.400 -0.207 0.000 0.774 126 E CB 1.559 31.190 29.700 -0.114 0.000 1.227 126 E HN 0.546 nan 8.360 nan 0.000 0.413 127 G N 3.147 111.765 108.800 -0.304 0.000 2.432 127 G HA2 0.325 4.285 3.960 0.001 0.000 0.257 127 G HA3 0.325 4.285 3.960 0.001 0.000 0.257 127 G C 0.540 175.334 174.900 -0.177 0.000 1.238 127 G CA -0.246 44.683 45.100 -0.284 0.000 0.838 127 G HN 0.539 nan 8.290 nan 0.000 0.547 128 L N 1.866 122.997 121.223 -0.152 0.000 2.664 128 L HA 0.152 4.492 4.340 0.001 0.000 0.233 128 L C 0.339 177.156 176.870 -0.088 0.000 1.113 128 L CA -0.003 54.769 54.840 -0.113 0.000 0.896 128 L CB 0.599 42.588 42.059 -0.117 0.000 1.163 128 L HN 0.230 nan 8.230 nan 0.000 0.497 129 V N 1.348 121.208 119.914 -0.090 0.000 2.299 129 V HA 0.166 4.286 4.120 0.001 0.000 0.255 129 V C 0.605 176.662 176.094 -0.061 0.000 1.100 129 V CA -0.182 62.080 62.300 -0.063 0.000 0.938 129 V CB 0.195 31.987 31.823 -0.051 0.000 1.139 129 V HN 0.331 nan 8.190 nan 0.000 0.490 130 T N 0.348 114.872 114.554 -0.049 0.000 2.949 130 T HA 0.682 5.033 4.350 0.001 0.000 0.287 130 T C 0.975 175.658 174.700 -0.029 0.000 1.034 130 T CA 0.043 62.117 62.100 -0.044 0.000 1.018 130 T CB 1.786 70.627 68.868 -0.045 0.000 1.135 130 T HN 1.394 nan 8.240 nan 0.000 0.532 131 G N 0.756 109.541 108.800 -0.025 0.000 2.179 131 G HA2 -0.208 3.752 3.960 0.001 0.000 0.257 131 G HA3 -0.208 3.752 3.960 0.001 0.000 0.257 131 G C -0.176 174.718 174.900 -0.010 0.000 1.010 131 G CA 0.381 45.473 45.100 -0.014 0.000 0.736 131 G HN 0.853 nan 8.290 nan 0.000 0.513 132 K N 0.095 120.486 120.400 -0.016 0.000 2.118 132 K HA 0.687 5.007 4.320 0.001 0.000 0.254 132 K C 0.315 176.903 176.600 -0.020 0.000 0.961 132 K CA -0.406 55.872 56.287 -0.015 0.000 0.876 132 K CB 1.132 33.620 32.500 -0.019 0.000 1.077 132 K HN 0.211 nan 8.250 nan 0.000 0.440 133 K N 1.174 121.561 120.400 -0.021 0.000 2.274 133 K HA 0.690 5.010 4.320 0.001 0.000 0.262 133 K C -1.047 175.514 176.600 -0.066 0.000 0.961 133 K CA -0.852 55.419 56.287 -0.027 0.000 0.833 133 K CB 1.991 34.495 32.500 0.006 0.000 1.102 133 K HN 0.627 nan 8.250 nan 0.000 0.436 134 A N 3.389 126.155 122.820 -0.090 0.000 2.350 134 A HA 0.739 5.059 4.320 0.001 0.000 0.324 134 A C -0.938 176.531 177.584 -0.192 0.000 1.118 134 A CA -0.768 51.181 52.037 -0.146 0.000 0.783 134 A CB 0.510 19.424 19.000 -0.142 0.000 1.236 134 A HN 0.638 nan 8.150 nan 0.000 0.457 135 I N 1.642 122.065 120.570 -0.244 0.000 2.447 135 I HA 0.358 4.528 4.170 0.001 0.000 0.287 135 I C -0.527 175.394 176.117 -0.327 0.000 1.023 135 I CA -0.387 60.754 61.300 -0.265 0.000 1.083 135 I CB 2.064 39.950 38.000 -0.190 0.000 1.245 135 I HN 0.299 nan 8.210 nan 0.000 0.434 136 V N 7.165 126.835 119.914 -0.407 0.000 2.407 136 V HA 0.432 4.552 4.120 0.001 0.000 0.278 136 V C 0.098 176.052 176.094 -0.234 0.000 1.037 136 V CA -0.419 61.678 62.300 -0.338 0.000 0.900 136 V CB 1.479 33.033 31.823 -0.447 0.000 0.983 136 V HN 0.460 nan 8.190 nan 0.000 0.459 137 I N 4.361 124.824 120.570 -0.177 0.000 2.330 137 I HA 0.316 4.486 4.170 0.001 0.000 0.286 137 I C 0.157 176.207 176.117 -0.111 0.000 1.025 137 I CA 0.088 61.313 61.300 -0.124 0.000 1.197 137 I CB 1.556 39.505 38.000 -0.085 0.000 1.358 137 I HN 0.535 nan 8.210 nan 0.000 0.467 138 T N 5.036 119.512 114.554 -0.129 0.000 2.791 138 T HA 0.440 4.791 4.350 0.001 0.000 0.288 138 T C -0.167 174.526 174.700 -0.012 0.000 0.999 138 T CA -0.520 61.526 62.100 -0.090 0.000 0.952 138 T CB 0.558 69.367 68.868 -0.098 0.000 0.938 138 T HN 0.622 nan 8.240 nan 0.000 0.444 139 S N 4.976 120.672 115.700 -0.006 0.000 2.525 139 S HA 0.895 5.366 4.470 0.001 0.000 0.290 139 S C -0.547 174.083 174.600 0.051 0.000 1.152 139 S CA -1.065 57.159 58.200 0.040 0.000 1.072 139 S CB 1.615 64.828 63.200 0.021 0.000 1.027 139 S HN 0.711 nan 8.310 nan 0.000 0.500 140 R N 0.184 120.750 120.500 0.110 0.000 2.626 140 R HA 0.601 4.941 4.340 0.001 0.000 0.274 140 R C 1.199 177.584 176.300 0.141 0.000 1.031 140 R CA -0.256 55.928 56.100 0.141 0.000 0.898 140 R CB 1.000 31.462 30.300 0.271 0.000 1.222 140 R HN 0.756 nan 8.270 nan 0.000 0.455 141 G N 0.740 109.615 108.800 0.124 0.000 2.402 141 G HA2 -0.029 3.931 3.960 0.001 0.000 0.216 141 G HA3 -0.029 3.931 3.960 0.001 0.000 0.216 141 G C 0.605 175.576 174.900 0.119 0.000 1.162 141 G CA 0.832 45.988 45.100 0.094 0.000 0.777 141 G HN 0.590 nan 8.290 nan 0.000 0.539 142 G N -0.794 108.085 108.800 0.131 0.000 2.606 142 G HA2 0.525 4.485 3.960 0.001 0.000 0.262 142 G HA3 0.525 4.485 3.960 0.001 0.000 0.262 142 G C -0.897 173.924 174.900 -0.132 0.000 1.394 142 G CA -0.887 44.222 45.100 0.016 0.000 1.044 142 G HN 0.177 nan 8.290 nan 0.000 0.553 143 I N 0.451 120.813 120.570 -0.346 0.000 2.420 143 I HA 0.328 4.498 4.170 0.001 0.000 0.282 143 I C -0.097 175.799 176.117 -0.369 0.000 1.019 143 I CA -0.529 60.625 61.300 -0.244 0.000 1.130 143 I CB 1.525 39.449 38.000 -0.127 0.000 1.262 143 I HN 0.559 nan 8.210 nan 0.000 0.454 144 H N 3.770 122.872 119.070 0.055 0.000 3.241 144 H HA 0.168 4.724 4.556 0.001 0.000 0.260 144 H C 0.583 175.907 175.328 -0.006 0.000 1.084 144 H CA -0.277 55.807 56.048 0.060 0.000 1.203 144 H CB 0.658 30.491 29.762 0.119 0.000 1.524 144 H HN 0.430 nan 8.280 nan 0.000 0.521 145 K N 2.350 122.751 120.400 0.001 0.000 2.511 145 K HA -0.099 4.221 4.320 0.001 0.000 0.280 145 K C -0.193 176.317 176.600 -0.151 0.000 1.008 145 K CA 0.512 56.677 56.287 -0.203 0.000 1.050 145 K CB 0.286 32.488 32.500 -0.498 0.000 0.889 145 K HN 0.135 nan 8.250 nan 0.000 0.484 146 D N 1.042 121.357 120.400 -0.142 0.000 2.983 146 D HA -0.168 4.472 4.640 0.001 0.000 0.225 146 D C -0.007 176.271 176.300 -0.037 0.000 1.174 146 D CA 1.523 55.471 54.000 -0.087 0.000 0.831 146 D CB -1.236 39.502 40.800 -0.102 0.000 1.104 146 D HN 0.735 nan 8.370 nan 0.000 0.421 147 G N -0.465 108.333 108.800 -0.004 0.000 2.714 147 G HA2 0.593 4.554 3.960 0.001 0.000 0.292 147 G HA3 0.593 4.554 3.960 0.001 0.000 0.292 147 G C -1.835 173.087 174.900 0.037 0.000 1.308 147 G CA -0.825 44.287 45.100 0.020 0.000 0.964 147 G HN -0.156 nan 8.290 nan 0.000 0.484 148 P HA 0.006 nan 4.420 nan 0.000 0.241 148 P C 1.387 178.697 177.300 0.017 0.000 1.191 148 P CA 1.127 64.237 63.100 0.016 0.000 0.771 148 P CB 0.236 31.936 31.700 0.000 0.000 0.929 149 T N -4.727 109.870 114.554 0.071 0.000 3.107 149 T HA 0.038 4.388 4.350 0.001 0.000 0.249 149 T C 0.581 175.338 174.700 0.095 0.000 1.096 149 T CA -0.073 62.072 62.100 0.074 0.000 1.012 149 T CB -0.549 68.463 68.868 0.239 0.000 0.977 149 T HN -0.138 nan 8.240 nan 0.000 0.527 150 D N 1.069 121.530 120.400 0.102 0.000 2.468 150 D HA 0.305 4.945 4.640 0.001 0.000 0.218 150 D C 0.667 177.008 176.300 0.067 0.000 1.155 150 D CA -0.556 53.499 54.000 0.092 0.000 0.924 150 D CB 0.290 41.164 40.800 0.124 0.000 1.029 150 D HN 0.271 nan 8.370 nan 0.000 0.515 151 L N 2.626 123.888 121.223 0.066 0.000 2.554 151 L HA 0.079 4.420 4.340 0.001 0.000 0.225 151 L C 2.300 179.243 176.870 0.122 0.000 1.104 151 L CA -0.038 54.842 54.840 0.068 0.000 0.866 151 L CB 0.200 42.276 42.059 0.029 0.000 1.047 151 L HN 0.212 nan 8.230 nan 0.000 0.468 152 V N -0.129 119.861 119.914 0.126 0.000 2.332 152 V HA -0.298 3.822 4.120 0.001 0.000 0.248 152 V C 2.530 178.757 176.094 0.222 0.000 1.055 152 V CA 2.531 64.950 62.300 0.198 0.000 1.038 152 V CB -0.709 31.194 31.823 0.132 0.000 0.651 152 V HN 0.469 nan 8.190 nan 0.000 0.450 153 T N 0.837 115.453 114.554 0.105 0.000 2.643 153 T HA -0.084 4.267 4.350 0.001 0.000 0.264 153 T C 0.032 174.711 174.700 -0.034 0.000 1.045 153 T CA 2.001 64.056 62.100 -0.076 0.000 1.155 153 T CB -1.294 67.448 68.868 -0.209 0.000 0.863 153 T HN 0.502 nan 8.240 nan 0.000 0.420 154 P HA -0.094 nan 4.420 nan 0.000 0.221 154 P C 1.209 178.597 177.300 0.147 0.000 1.150 154 P CA 1.046 64.186 63.100 0.067 0.000 0.800 154 P CB -0.162 31.572 31.700 0.056 0.000 0.787 155 Y N 1.240 121.585 120.300 0.075 0.000 2.200 155 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 155 Y C 2.301 178.295 175.900 0.156 0.000 1.137 155 Y CA 1.263 59.421 58.100 0.096 0.000 1.163 155 Y CB -1.231 37.278 38.460 0.082 0.000 0.988 155 Y HN -0.268 nan 8.280 nan 0.000 0.518 156 L N -0.540 120.675 121.223 -0.012 0.000 2.083 156 L HA -0.233 4.107 4.340 0.001 0.000 0.209 156 L C 2.546 179.469 176.870 0.089 0.000 1.083 156 L CA 1.566 56.401 54.840 -0.009 0.000 0.752 156 L CB -0.705 41.514 42.059 0.267 0.000 0.899 156 L HN 0.188 nan 8.230 nan 0.000 0.433 157 S N -0.877 114.948 115.700 0.207 0.000 2.368 157 S HA -0.164 4.306 4.470 0.001 0.000 0.225 157 S C 1.995 176.628 174.600 0.055 0.000 1.030 157 S CA 1.816 60.120 58.200 0.174 0.000 0.999 157 S CB -0.270 63.045 63.200 0.191 0.000 0.844 157 S HN 0.463 nan 8.310 nan 0.000 0.459 158 T N 1.578 116.149 114.554 0.029 0.000 2.737 158 T HA -0.019 4.332 4.350 0.001 0.000 0.265 158 T C 1.471 176.136 174.700 -0.058 0.000 1.038 158 T CA 1.123 63.222 62.100 -0.000 0.000 1.144 158 T CB -0.426 68.457 68.868 0.025 0.000 0.866 158 T HN 0.430 nan 8.240 nan 0.000 0.434 159 F N 1.649 121.421 119.950 -0.297 0.000 2.113 159 F HA 0.056 4.584 4.527 0.001 0.000 0.297 159 F C 1.901 177.532 175.800 -0.281 0.000 1.103 159 F CA 1.050 58.819 58.000 -0.384 0.000 1.248 159 F CB -0.403 38.153 39.000 -0.740 0.000 0.999 159 F HN 0.012 nan 8.300 nan 0.000 0.475 160 L N -0.056 121.058 121.223 -0.182 0.000 2.046 160 L HA -0.118 4.222 4.340 0.001 0.000 0.208 160 L C 2.814 179.572 176.870 -0.187 0.000 1.077 160 L CA 1.289 56.017 54.840 -0.188 0.000 0.747 160 L CB -1.562 40.460 42.059 -0.061 0.000 0.896 160 L HN 0.342 nan 8.230 nan 0.000 0.432 161 G N -0.397 108.336 108.800 -0.112 0.000 2.418 161 G HA2 -0.332 3.629 3.960 0.001 0.000 0.217 161 G HA3 -0.332 3.629 3.960 0.001 0.000 0.217 161 G C 1.492 176.327 174.900 -0.108 0.000 1.158 161 G CA 0.518 45.572 45.100 -0.077 0.000 0.771 161 G HN 0.260 nan 8.290 nan 0.000 0.545 162 F N 2.255 122.017 119.950 -0.312 0.000 2.161 162 F HA -0.089 4.439 4.527 0.001 0.000 0.300 162 F C 2.411 177.987 175.800 -0.374 0.000 1.089 162 F CA 1.561 59.337 58.000 -0.373 0.000 1.282 162 F CB -0.070 38.622 39.000 -0.514 0.000 1.010 162 F HN 0.266 nan 8.300 nan 0.000 0.485 163 I N -3.087 117.231 120.570 -0.421 0.000 3.684 163 I HA 0.403 4.573 4.170 0.001 0.000 0.304 163 I C 1.466 177.438 176.117 -0.243 0.000 1.278 163 I CA 0.880 61.963 61.300 -0.362 0.000 1.272 163 I CB -0.338 37.464 38.000 -0.330 0.000 1.029 163 I HN 0.223 nan 8.210 nan 0.000 0.458 164 G N 2.002 110.672 108.800 -0.216 0.000 2.260 164 G HA2 -0.115 3.845 3.960 0.001 0.000 0.179 164 G HA3 -0.115 3.845 3.960 0.001 0.000 0.179 164 G C 0.053 174.891 174.900 -0.103 0.000 1.002 164 G CA -0.243 44.769 45.100 -0.147 0.000 0.677 164 G HN 0.336 nan 8.290 nan 0.000 0.486 165 I N 3.367 123.874 120.570 -0.105 0.000 2.276 165 I HA 0.277 4.447 4.170 0.001 0.000 0.290 165 I C 1.706 177.787 176.117 -0.060 0.000 1.109 165 I CA 0.495 61.752 61.300 -0.073 0.000 1.229 165 I CB 1.021 38.981 38.000 -0.068 0.000 1.452 165 I HN 0.240 nan 8.210 nan 0.000 0.497 166 T N -0.759 113.769 114.554 -0.042 0.000 3.014 166 T HA 0.033 4.383 4.350 0.001 0.000 0.250 166 T C 0.707 175.404 174.700 -0.005 0.000 1.060 166 T CA -0.082 62.005 62.100 -0.020 0.000 1.040 166 T CB 0.081 68.939 68.868 -0.017 0.000 0.971 166 T HN 0.323 nan 8.240 nan 0.000 0.497 167 D N 2.191 122.582 120.400 -0.016 0.000 2.453 167 D HA 0.362 5.002 4.640 0.001 0.000 0.223 167 D C -0.980 175.296 176.300 -0.039 0.000 1.183 167 D CA -0.216 53.778 54.000 -0.010 0.000 0.933 167 D CB 0.481 41.279 40.800 -0.004 0.000 1.038 167 D HN 0.128 nan 8.370 nan 0.000 0.513 168 V N 3.996 123.884 119.914 -0.043 0.000 2.588 168 V HA 0.410 4.531 4.120 0.001 0.000 0.304 168 V C 0.112 176.118 176.094 -0.148 0.000 1.042 168 V CA -0.892 61.314 62.300 -0.156 0.000 0.877 168 V CB 2.151 33.841 31.823 -0.221 0.000 0.996 168 V HN 0.246 nan 8.190 nan 0.000 0.425 169 K N 3.549 123.813 120.400 -0.228 0.000 2.259 169 K HA 0.715 5.035 4.320 0.001 0.000 0.252 169 K C -1.520 174.911 176.600 -0.282 0.000 0.936 169 K CA -0.376 55.850 56.287 -0.101 0.000 0.810 169 K CB 2.107 34.608 32.500 0.002 0.000 1.143 169 K HN 0.458 nan 8.250 nan 0.000 0.427 170 F N 1.201 121.155 119.950 0.008 0.000 2.469 170 F HA 0.429 4.956 4.527 0.001 0.000 0.332 170 F C -0.232 175.497 175.800 -0.119 0.000 1.103 170 F CA -0.920 57.000 58.000 -0.134 0.000 0.979 170 F CB 1.716 40.619 39.000 -0.162 0.000 1.137 170 F HN 0.030 nan 8.300 nan 0.000 0.463 171 V N 4.122 123.976 119.914 -0.101 0.000 2.487 171 V HA 0.428 4.548 4.120 0.001 0.000 0.298 171 V C -0.886 175.101 176.094 -0.179 0.000 1.028 171 V CA -0.953 61.343 62.300 -0.007 0.000 0.860 171 V CB 1.656 33.506 31.823 0.045 0.000 0.991 171 V HN 0.478 nan 8.190 nan 0.000 0.427 172 F N 2.760 122.783 119.950 0.122 0.000 2.458 172 F HA 0.766 5.294 4.527 0.001 0.000 0.336 172 F C 0.425 176.269 175.800 0.073 0.000 1.114 172 F CA -0.620 57.439 58.000 0.099 0.000 0.987 172 F CB 2.031 41.084 39.000 0.089 0.000 1.130 172 F HN 0.509 nan 8.300 nan 0.000 0.458 173 A N 3.656 126.608 122.820 0.220 0.000 2.586 173 A HA 0.559 4.880 4.320 0.001 0.000 0.320 173 A C -0.548 177.130 177.584 0.156 0.000 1.281 173 A CA -0.537 51.591 52.037 0.150 0.000 0.775 173 A CB 0.215 19.271 19.000 0.094 0.000 1.122 173 A HN 0.770 nan 8.150 nan 0.000 0.470 174 E N 0.190 120.482 120.200 0.153 0.000 2.249 174 E HA 0.607 4.957 4.350 0.001 0.000 0.263 174 E C 0.726 177.390 176.600 0.105 0.000 0.950 174 E CA -0.450 56.033 56.400 0.137 0.000 0.827 174 E CB 1.584 31.355 29.700 0.120 0.000 1.220 174 E HN 1.266 nan 8.360 nan 0.000 0.411 175 G N 1.259 110.139 108.800 0.133 0.000 2.143 175 G HA2 -0.235 3.725 3.960 0.001 0.000 0.248 175 G HA3 -0.235 3.725 3.960 0.001 0.000 0.248 175 G C 0.727 175.766 174.900 0.232 0.000 0.991 175 G CA 0.153 45.376 45.100 0.207 0.000 0.689 175 G HN 0.411 nan 8.290 nan 0.000 0.522 176 I N 0.745 121.409 120.570 0.156 0.000 2.264 176 I HA -0.123 4.048 4.170 0.001 0.000 0.248 176 I C 3.009 179.183 176.117 0.095 0.000 1.111 176 I CA 1.898 63.266 61.300 0.113 0.000 1.382 176 I CB -1.527 36.525 38.000 0.087 0.000 1.060 176 I HN 0.479 nan 8.210 nan 0.000 0.418 177 A N -0.837 122.020 122.820 0.062 0.000 2.168 177 A HA -0.148 4.173 4.320 0.001 0.000 0.215 177 A C 1.922 179.427 177.584 -0.131 0.000 1.152 177 A CA 0.642 52.642 52.037 -0.062 0.000 0.716 177 A CB -0.827 18.085 19.000 -0.146 0.000 0.794 177 A HN 0.422 nan 8.150 nan 0.000 0.465 178 Y N -0.378 119.923 120.300 0.002 0.000 2.544 178 Y HA 0.341 4.891 4.550 0.000 0.000 0.286 178 Y C 1.547 177.446 175.900 -0.001 0.000 1.141 178 Y CA 0.575 58.674 58.100 -0.002 0.000 1.299 178 Y CB 0.118 38.575 38.460 -0.005 0.000 1.030 178 Y HN 0.484 nan 8.280 nan 0.000 0.543 179 G N -1.063 107.808 108.800 0.118 0.000 2.354 179 G HA2 -0.110 3.850 3.960 0.001 0.000 0.582 179 G HA3 -0.110 3.850 3.960 0.001 0.000 0.582 179 G C -2.322 172.615 174.900 0.060 0.000 1.316 179 G CA -0.758 44.382 45.100 0.066 0.000 0.995 179 G HN -0.185 nan 8.290 nan 0.000 0.573 180 P HA -0.099 nan 4.420 nan 0.000 0.216 180 P C 1.728 179.048 177.300 0.035 0.000 1.154 180 P CA 2.239 65.359 63.100 0.035 0.000 0.865 180 P CB 0.085 31.800 31.700 0.026 0.000 0.789 181 E N -1.212 119.009 120.200 0.034 0.000 2.112 181 E HA -0.067 4.283 4.350 0.001 0.000 0.190 181 E C 1.864 178.480 176.600 0.027 0.000 0.979 181 E CA 1.046 57.462 56.400 0.026 0.000 0.814 181 E CB -1.123 28.589 29.700 0.020 0.000 0.762 181 E HN 0.183 nan 8.360 nan 0.000 0.460 182 M N 1.301 120.926 119.600 0.042 0.000 2.175 182 M HA 0.044 4.524 4.480 0.001 0.000 0.264 182 M C 2.404 178.733 176.300 0.049 0.000 1.063 182 M CA 1.415 56.740 55.300 0.042 0.000 1.119 182 M CB -1.187 31.455 32.600 0.071 0.000 1.377 182 M HN 0.212 nan 8.290 nan 0.000 0.415 183 A N 0.274 123.129 122.820 0.058 0.000 1.877 183 A HA -0.043 4.278 4.320 0.001 0.000 0.216 183 A C 2.440 180.046 177.584 0.036 0.000 1.186 183 A CA 2.234 54.303 52.037 0.053 0.000 0.620 183 A CB -0.970 18.063 19.000 0.054 0.000 0.822 183 A HN 0.469 nan 8.150 nan 0.000 0.443 184 A N -0.278 122.558 122.820 0.027 0.000 1.883 184 A HA -0.212 4.108 4.320 0.001 0.000 0.217 184 A C 2.140 179.728 177.584 0.007 0.000 1.186 184 A CA 2.165 54.211 52.037 0.014 0.000 0.624 184 A CB -0.508 18.499 19.000 0.012 0.000 0.822 184 A HN 0.562 nan 8.150 nan 0.000 0.444 185 K N -0.437 119.970 120.400 0.011 0.000 2.063 185 K HA -0.106 4.215 4.320 0.001 0.000 0.208 185 K C 2.148 178.756 176.600 0.013 0.000 1.048 185 K CA 1.262 57.553 56.287 0.006 0.000 0.928 185 K CB -0.332 32.169 32.500 0.002 0.000 0.713 185 K HN 0.391 nan 8.250 nan 0.000 0.442 186 A N 0.927 123.762 122.820 0.025 0.000 1.902 186 A HA -0.197 4.124 4.320 0.001 0.000 0.217 186 A C 2.084 179.686 177.584 0.030 0.000 1.181 186 A CA 1.341 53.403 52.037 0.041 0.000 0.623 186 A CB -0.500 18.536 19.000 0.059 0.000 0.818 186 A HN 0.354 nan 8.150 nan 0.000 0.443 187 Q N -0.370 119.437 119.800 0.011 0.000 2.050 187 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 187 Q C 2.516 178.481 176.000 -0.057 0.000 0.980 187 Q CA 1.751 57.542 55.803 -0.020 0.000 0.840 187 Q CB -0.767 27.955 28.738 -0.026 0.000 0.898 187 Q HN 0.653 nan 8.270 nan 0.000 0.424 188 S N 0.877 116.551 115.700 -0.044 0.000 2.353 188 S HA -0.169 4.301 4.470 0.001 0.000 0.222 188 S C 1.416 176.000 174.600 -0.026 0.000 1.035 188 S CA 1.630 59.799 58.200 -0.051 0.000 1.025 188 S CB -0.114 63.070 63.200 -0.027 0.000 0.902 188 S HN 0.256 nan 8.310 nan 0.000 0.440 189 D N 1.304 121.707 120.400 0.005 0.000 2.117 189 D HA -0.003 4.637 4.640 0.001 0.000 0.197 189 D C 2.230 178.563 176.300 0.055 0.000 0.987 189 D CA 1.365 55.385 54.000 0.033 0.000 0.829 189 D CB -0.727 40.099 40.800 0.045 0.000 0.961 189 D HN 0.489 nan 8.370 nan 0.000 0.460 190 A N 0.935 123.788 122.820 0.055 0.000 1.902 190 A HA -0.200 4.121 4.320 0.001 0.000 0.217 190 A C 2.060 179.687 177.584 0.072 0.000 1.181 190 A CA 1.451 53.537 52.037 0.081 0.000 0.623 190 A CB -0.371 18.673 19.000 0.074 0.000 0.818 190 A HN 0.136 nan 8.150 nan 0.000 0.443 191 K N -0.332 120.057 120.400 -0.019 0.000 2.057 191 K HA -0.063 4.257 4.320 0.001 0.000 0.207 191 K C 2.269 178.916 176.600 0.077 0.000 1.049 191 K CA 1.120 57.354 56.287 -0.089 0.000 0.931 191 K CB -0.302 31.914 32.500 -0.473 0.000 0.714 191 K HN 0.447 nan 8.250 nan 0.000 0.440 192 A N 1.398 124.249 122.820 0.052 0.000 1.930 192 A HA -0.085 4.236 4.320 0.001 0.000 0.217 192 A C 2.349 179.999 177.584 0.111 0.000 1.175 192 A CA 1.685 53.772 52.037 0.082 0.000 0.627 192 A CB -0.619 18.413 19.000 0.054 0.000 0.815 192 A HN 0.326 nan 8.150 nan 0.000 0.443 193 A N 0.059 122.951 122.820 0.119 0.000 1.908 193 A HA -0.121 4.199 4.320 0.001 0.000 0.218 193 A C 2.119 179.806 177.584 0.171 0.000 1.181 193 A CA 1.609 53.731 52.037 0.142 0.000 0.627 193 A CB -0.595 18.499 19.000 0.157 0.000 0.818 193 A HN 0.505 nan 8.150 nan 0.000 0.445 194 I N -0.256 120.440 120.570 0.211 0.000 2.202 194 I HA -0.232 3.939 4.170 0.001 0.000 0.242 194 I C 1.945 178.178 176.117 0.193 0.000 1.091 194 I CA 1.429 62.890 61.300 0.269 0.000 1.368 194 I CB -0.495 37.739 38.000 0.391 0.000 1.058 194 I HN 0.254 nan 8.210 nan 0.000 0.410 195 D N 0.671 121.187 120.400 0.193 0.000 2.133 195 D HA -0.197 4.443 4.640 0.001 0.000 0.195 195 D C 2.320 178.665 176.300 0.074 0.000 0.997 195 D CA 2.063 56.133 54.000 0.116 0.000 0.840 195 D CB -0.256 40.621 40.800 0.128 0.000 0.947 195 D HN 0.380 nan 8.370 nan 0.000 0.452 196 S N -0.456 115.299 115.700 0.092 0.000 2.489 196 S HA 0.010 4.480 4.470 0.001 0.000 0.228 196 S C 2.121 176.778 174.600 0.095 0.000 0.995 196 S CA 0.096 58.343 58.200 0.078 0.000 0.934 196 S CB -0.259 62.988 63.200 0.078 0.000 0.771 196 S HN 0.233 nan 8.310 nan 0.000 0.522 197 I N 0.981 121.630 120.570 0.132 0.000 2.277 197 I HA -0.048 4.122 4.170 0.001 0.000 0.243 197 I C 2.344 178.570 176.117 0.182 0.000 1.094 197 I CA 0.649 62.055 61.300 0.176 0.000 1.393 197 I CB -0.295 37.856 38.000 0.252 0.000 1.078 197 I HN 0.181 nan 8.210 nan 0.000 0.417 198 V N 0.786 120.773 119.914 0.121 0.000 2.407 198 V HA -0.260 3.860 4.120 0.001 0.000 0.248 198 V C 2.552 178.635 176.094 -0.018 0.000 1.055 198 V CA 2.336 64.653 62.300 0.029 0.000 1.049 198 V CB -0.664 31.087 31.823 -0.120 0.000 0.662 198 V HN 0.603 nan 8.190 nan 0.000 0.455 199 S N -0.260 115.430 115.700 -0.017 0.000 2.478 199 S HA 0.281 4.751 4.470 0.001 0.000 0.222 199 S C 1.198 175.798 174.600 0.001 0.000 1.008 199 S CA 0.442 58.615 58.200 -0.044 0.000 0.928 199 S CB -0.091 63.080 63.200 -0.049 0.000 0.781 199 S HN 0.553 nan 8.310 nan 0.000 0.518 200 A N 0.000 122.843 122.820 0.038 0.000 2.254 200 A HA 0.000 4.320 4.320 0.001 0.000 0.244 200 A CA 0.000 52.065 52.037 0.046 0.000 0.836 200 A CB 0.000 19.039 19.000 0.065 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486